All Stories

  1. LB-PaCS-MD Guided Simulations Reveal Transient Stabilization during TCR–pMHC Dissociation

    Article • Journal of Chemical Information and Computer Sciences, June 2026, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  2. Beyond Passive Substituents: Tosyl-Directed Self-Templation Enables Selective Pillar[4 + 1]arene Formation and Topology Switching

    Article • Journal of the American Chemical Society, May 2026, American Chemical Society (ACS)

    Dr David J. Harding, Professor Yasuteru Shigeta

  3. Desorption dynamics of interstellar molecule on amorphous solid water investigated by machine learning potential-based PaCS-MD simulation

    Article • The Journal of Chemical Physics, April 2026, American Institute of Physics

    Professor Yasuteru Shigeta

  4. Boosting Electron‐Hole Charge Separation in CO 2 Photoreduction through Fluoroporphyrin‐Linked Nickel(II)‐Acetylide Frameworks

    Article • Carbon Energy, March 2026, Wiley

    Professor Yasuteru Shigeta

  5. Humidity-Induced Tristate Magnetic Switching in a Self-Healing High-Spin Cluster Material

    Article • Journal of the American Chemical Society, March 2026, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  6. DFDD: A Cloud-Ready Tool for Distance-Guided Fully Dynamic Docking in Host–Guest Complexation

    Article • Journal of Chemical Information and Computer Sciences, February 2026, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  7. Conformational Gating in Electron Transfer from Cytochrome c to Cytochrome c Oxidase

    Article • The Journal of Physical Chemistry, January 2026, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  8. DFT-based mechanistic study of a bifunctional Al-porphyrin catalyst for CO 2 /PO and TsNCO polymerizations toward polycarbonates and polyurethanes

    Article • Physical Chemistry Chemical Physics, January 2026, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  9. 2-Mercaptophenylboronic acid: a superior alternative to 2-mercaptoethanol for thioester hydrolysis

    Article • Organic & Biomolecular Chemistry, January 2026, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  10. Boosting CO2 Hydrogenation to Formic Acid through Secondary Metal Promotion in Fe3O-Based MOF Catalysts

    Article • January 2026, Elsevier

    Professor Yasuteru Shigeta

  11. Computational insights into the pH-dependent behavior of Ipilimumab-CTLA-4

    Article • Physical Chemistry Chemical Physics, January 2026, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  12. Identification of Sulfonamide-Vinyl Sulfone/Chalcone and Berberine-Cinnamic Acid Hybrids as Potent DENV and ZIKV NS2B/NS3 Allosteric Inhibitors

    Article • International Journal of Molecular Sciences, December 2025, MDPI AG

    Professor Yasuteru Shigeta

  13. Comprehensive Evaluation of Tectona grandis L.f.: Integrated In Vitro and In Silico Analysis of Steroid 5α-Redu...

    Article • ACS Omega, November 2025, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  14. DFT Study of Boric Acid-Promoted Thioester Hydrolysis via a Concerted Bond-Breaking Mechanism

    Article • The Journal of Physical Chemistry A, November 2025, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  15. IN SILICO AND BIOASSAY-GUIDED IDENTIFICATION OF POTENTIAL ANTI-SARS-CoV-2 TENTATIVE CANDIDATE COMPOUNDS FROM ANDROGRAPHIS PANICULATA EXTRACT

    Article • Computational and Structural Biotechnology Journal, November 2025, Elsevier

    Professor Yasuteru Shigeta

  16. Vasorelaxant and Hypotensive Mechanisms of Nelumbo nucifera Seed Extract: Roles of Nitric Oxide, Calcium Channel Blockade and eNOS Interaction with Active Compounds

    Article • Pharmaceuticals, October 2025, MDPI AG

    Professor Yasuteru Shigeta

  17. Development of an On-DNA Platform Molecule Bearing a Diazidestructure and Its Application to DEL Synthesis

    Article • International Journal of Molecular Sciences, September 2025, MDPI AG

    Professor Yasuteru Shigeta

  18. Analysis of the Porcine Reproductive and Respiratory Syndrome Virus Nucleocapsid Interactome

    Article • Journal of Proteome Research, September 2025, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  19. Covariance linkage assimilation method for unobserved data exploration

    Article • Physical Review Materials, September 2025, American Physical Society (APS)

    Professor Yasuteru Shigeta

  20. Correction to “Mechanistic Insights into PRRSV Inhibition through CD163–SRCR5 Blockade by PRRSV/CD163-IN-1”

    Article • The Journal of Physical Chemistry Letters, September 2025, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  21. Infrared and ultraviolet spectroscopic characterization of a key intermediate during DNA repair by (6-4) photolyase

    Article • Communications Chemistry, August 2025, Springer Science + Business Media

    Professor Yasuteru Shigeta

  22. CO2 Fixation and Release Mediated by Carbonate-Based Coordination Polymers

    Article • Journal of the American Chemical Society, August 2025, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  23. Promiscuous cytochrome P450s confer metabolic resistance to synthetic auxin herbicides in the weedy grass Echinochloa phyllopogon

    Article • August 2025, Cold Spring Harbor Laboratory Press

    Professor Yasuteru Shigeta

  24. PaCS-Q: Python Toolkits for Path Sampling in MD and QM/MM MD Simulation

    Article • Journal of Chemical Information and Computer Sciences, June 2025, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  25. Oligopyrrole-Based Anion-Responsive π-Electronic Systems That Exhibit Anion-Dependent Chiroptical Properties

    Article • The Journal of Organic Chemistry, June 2025, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  26. Construction of PROTAC-Mediated Ternary Complex Structure Distribution Profiles Using Extensive Conformational Search

    Article • Journal of Chemical Information and Computer Sciences, June 2025, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  27. Investigation of Chemical Properties within Chaperonins in Stabilizing Substrate Protein Conformations Using Biomolecular Environment-Mimicking Model

    Article • The Journal of Physical Chemistry Letters, June 2025, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  28. Mechanistic Insights into PRRSV Inhibition through CD163–SRCR5 Blockade by PRRSV/CD163-IN-1

    Article • The Journal of Physical Chemistry Letters, June 2025, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  29. Mechanistic Insights into Enhanced Reactivation of Organophosphate-Inhibited Enzymes by Methyl-Substituted 2-Pralidoxime Analogs

    Article • The Journal of Physical Chemistry, May 2025, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  30. Investigating the Photolysis Mechanism of Propylene Oxide Using DFT and TD-DFT

    Article • ACS Omega, April 2025, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  31. Evaluations of Highly Stable Derivatives of Polycyanated Tricyclic[10]annulene Anions as Efficient Halogen‐Free Electrolyte for Lithium‐ and Sodium‐Ion Batteries

    Article • ChemPhysChem, April 2025, Wiley

    Professor Yasuteru Shigeta

  32. A Mild and Catalyst‐Free Synthesis of Cannabidiols and Regioisomers Mediated by Fluorinated Alcohols

    Article • Chemistry - An Asian Journal, April 2025, Wiley

    Professor Yasuteru Shigeta

  33. Reaction Mechanism Path Sampling Based on Parallel Cascade Selection QM/MM Molecular Dynamics Simulation: PaCS-Q

    Article • Journal of Chemical Theory and Computation, March 2025, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  34. Pseudo[3]rotaxane and [3]Rotaxane of Per(5-carboxy-5-dehydroxymethyl)-Cyclodextrins Utilizing Carboxylic Acid Dimer as Recognition Units

    Article • The Journal of Organic Chemistry, March 2025, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  35. Apoprotein Intermolecular Interactions and Heme Insertion for 3D Domain Swapping in Myoglobin

    Article • ACS Omega, February 2025, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  36. Theoretical investigation of sustainable CO2 electroreduction to high-value products utilizing N-doped/BN-modified Triphenylene-Graphdiyne catalysts

    Article • Fuel, January 2025, Elsevier

    Professor Yasuteru Shigeta

  37. Enantioselective interactions of aminonitrile dimers

    Article • Physical Chemistry Chemical Physics, January 2025, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  38. Theoretical design of higher performance catalysts for ethylene polymerization based on nickel–α-diimine

    Article • Physical Chemistry Chemical Physics, January 2025, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  39. Experimental and Computational Studies on Domain-Swapped Structure Stabilization of an Antibody Light Chain by Disulfide Bond Introduction

    Article • Journal of Medicinal Chemistry, December 2024, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  40. Structural Fluctuation in Homodimeric Aminoacyl-tRNA Synthetases Induces Half-of-the-Sites Activity

    Article • The Journal of Physical Chemistry, October 2024, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  41. BEMM-GEN: A Toolkit for Generating a Biomolecular Environment-Mimicking Model for Molecular Dynamics Simulation

    Article • Journal of Chemical Information and Computer Sciences, October 2024, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  42. Design, Synthesis, and Biological Evaluation of Darunavir Analogs as HIV-1 Protease Inhibitors

    Article • ACS Bio & Med Chem Au, September 2024, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  43. Why is Dimeric 3D Domain Swapping in Antibody Light Chains Missing from the Solution? Atomistic Insights Mechanisms

    Article • The Journal of Physical Chemistry, September 2024, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  44. A machine learning potential construction based on radial distribution function sampling

    Article • Journal of Computational Chemistry, September 2024, Wiley

    Professor Yasuteru Shigeta

  45. Machine learning-based QSAR and LB-PaCS-MD guided design of SARS-CoV-2 main protease inhibitors

    Article • Bioorganic & Medicinal Chemistry Letters, September 2024, Elsevier

    Professor Yasuteru Shigeta

  46. Rational Design of Cyclopentadiene-Based Super- and Hyperacids Based on Aromaticity

    Article • The Journal of Physical Chemistry A, August 2024, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  47. Ribosome Tunnel Environment Drives the Formation of α-Helix during Cotranslational Folding

    Article • Journal of Chemical Information and Computer Sciences, August 2024, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  48. Calcium Binding Mechanism in TAT Rhodopsin

    Article • The Journal of Physical Chemistry, July 2024, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  49. Aggregation of Apo/Glycated Human Serum Albumins and Aptamer-Saturated Graphene Quantum Dot: A Simulation Study

    Article • Biochemistry, June 2024, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  50. Site Identification and Next Choice Protocol for Hit-to-Lead Optimization

    Article • Journal of Chemical Information and Computer Sciences, May 2024, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  51. Preferential Door for Ligand Binding and Unbinding Pathways in Inhibited Human Acetylcholinesterase

    Article • The Journal of Physical Chemistry Letters, May 2024, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  52. Cocrystalline Matrices for Hyperpolarization at Room Temperature Using Photoexcited Electrons

    Article • Journal of the American Chemical Society, May 2024, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  53. Unlocking E‐arylidene Steroid Derivatives as Promising α‐Glucosidase Inhibitors

    Article • ChemistrySelect, February 2024, Wiley

    Professor Yasuteru Shigeta

  54. Theoretical study on molecular charge populations of 1D π-stacked multimers in neutral and electron oxidation states

    Article • Bulletin of the Chemical Society of Japan, January 2024, Oxford University Press (OUP)

    Professor Yasuteru Shigeta

  55. Integrated In-Silico Drug Modeling for Viral Proteins

    Article • January 2024, Springer Science + Business Media

    Professor Yasuteru Shigeta

  56. Network topology diversification of porous organic salts

    Article • Chemical Science, January 2024, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  57. Structural and thermodynamic insights into antibody light chain tetramer formation through 3D domain swapping

    Article • Nature Communications, December 2023, Springer Science + Business Media

    Professor Yasuteru Shigeta

  58. Deciphering the Potential of Multidimensional Carbon Materials for Surface-Enhanced Raman Spectroscopy through Density Functional Theory

    Article • The Journal of Physical Chemistry Letters, November 2023, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  59. Neutron Crystallography of a Semiquinone Radical Intermediate of Copper Amine Oxidase Reveals a Substrate-Assisted Conformational Change of the Peptidyl Quinone Cofactor

    Article • ACS Catalysis, September 2023, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  60. Development of an Iron(II) Complex Exhibiting Thermal- and Photoinduced Double Proton-Transfer-Coupled Spin Transition in a Short Hydrogen Bond

    Article • Journal of the American Chemical Society, August 2023, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  61. Designing Potent α-Glucosidase Inhibitors: A Synthesis and QSAR Modeling Approach for Biscoumarin Derivatives

    Article • ACS Omega, July 2023, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  62. Determination of the Association between Mesotrione Sensitivity and Conformational Change of 4-Hydroxyphenylpyruvate Dioxygenase via Free-Energy Analyses

    Article • Journal of Agricultural and Food Chemistry, June 2023, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  63. Sulfonylated Indeno[1,2-c]quinoline Derivatives as Potent EGFR Tyrosine Kinase Inhibitors

    Article • ACS Omega, May 2023, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  64. Organocatalytic‐racemization reaction elucidation of aspartic acid by density functional theory

    Article • Chirality, April 2023, Wiley

    Professor Yasuteru Shigeta

  65. Helical Organic and Inorganic Polymers

    Article • The Journal of Physical Chemistry, April 2023, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  66. Deprotonation-Induced and Ion-Pairing-Modulated Diradical Properties of Partially Conjugated Pyrrole–Quinone Conjunction

    Article • Journal of the American Chemical Society, March 2023, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  67. Enantiomeric Excesses of Aminonitrile Precursors Determine the Homochirality of Amino Acids

    Article • The Journal of Physical Chemistry Letters, March 2023, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  68. Characterization of the Geometrical and Electronic Structures of the Active Site and Its Effects on the Surrounding Environment in Reduced High-Potential Iron–Sulfur Proteins Investigated by the Density Functional Theory Approach

    Article • Inorganic Chemistry, January 2023, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  69. N-Containing α-Mangostin Analogs via Smiles Rearrangement as the Promising Cytotoxic, Antitrypanosomal, and SARS-CoV-2 Main Protease Inhibitory Agents

    Article • Molecules, January 2023, MDPI AG

    Professor Yasuteru Shigeta

  70. Lichen-Derived Diffractaic Acid Inhibited Dengue Virus Replication in a Cell-Based System

    Article • Molecules, January 2023, MDPI AG

    Professor Yasuteru Shigeta

  71. Design of electron-donating group substituted 2-PAM analogs as antidotes for organophosphate insecticide poisoning

    Article • RSC Advances, January 2023, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  72. Enantioselective amino acid interactions in solution

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  73. New insights into the oxidation process from neutron and X-ray crystal structures of an O2-sensitive [NiFe]-hydrogenase

    Article • Chemical Science, January 2023, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  74. Observation of proton-transfer-coupled spin transition by single-crystal neutron-diffraction measurement

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  75. Specific zinc binding to heliorhodopsin

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  76. Free-Energy Profiles for Membrane Permeation of Compounds Calculated Using Rare-Event Sampling Methods

    Article • Journal of Chemical Information and Computer Sciences, December 2022, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  77. Author Correction: Identifying antibiotics based on structural differences in the conserved allostery from mitochondrial heme-copper oxidases

    Article • Nature Communications, December 2022, Springer Science + Business Media

    Professor Yasuteru Shigeta

  78. Design, synthesis, in vitro, in silico, and SAR studies of flavone analogs towards anti-dengue activity

    Article • Scientific Reports, December 2022, Springer Science + Business Media

    Professor Yasuteru Shigeta

  79. Impact of Cation Vacancies on Leakage Current on TiN/ZrO2/TiN Capacitors Studied by Positron Annihilation

    Article • December 2022, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Yasuteru Shigeta

  80. Identifying antibiotics based on structural differences in the conserved allostery from mitochondrial heme-copper oxidases

    Article • Nature Communications, December 2022, Springer Science + Business Media

    Professor Yasuteru Shigeta

  81. Protein Structure Validation Derives a Smart Conformational Search in a Physically Relevant Configurational Subspace

    Article • Journal of Chemical Information and Computer Sciences, November 2022, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  82. Reaction Mechanism of Ancestral l-Lys α-Oxidase from Caulobacter Species Studied by Biochemical, Structural, and Computational Analysis

    Article • ACS Omega, November 2022, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  83. Theoretical Investigation into a Possibility of Formation of Propylene Oxide Homochirality in Space

    Article • Astrobiology, November 2022, Mary Ann Liebert Inc

    Professor Yasuteru Shigeta

  84. Vacancy-type defects in TiN/ZrO2/TiN capacitors probed by monoenergetic positron beams

    Article • Thin Solid Films, November 2022, Elsevier

    Professor Yasuteru Shigeta

  85. Promising SARS-CoV-2 main protease inhibitor ligand-binding modes evaluated using LB-PaCS-MD/FMO

    Article • Scientific Reports, October 2022, Springer Science + Business Media

    Professor Yasuteru Shigeta

  86. Pharmacophore-Based Virtual Screening and Experimental Validation of Pyrazolone-Derived Inhibitors toward Janus Kinases

    Article • ACS Omega, September 2022, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  87. Comprehensive Search of Stable Isomers of Alanine and Alanine Precursors in Prebiotic Syntheses

    Article • Astrobiology, September 2022, Mary Ann Liebert Inc

    Professor Yasuteru Shigeta

  88. Autism-associated mutation in Hevin/Sparcl1 induces endoplasmic reticulum stress through structural instability

    Article • Scientific Reports, July 2022, Springer Science + Business Media

    Professor Yasuteru Shigeta

  89. Structural Validation by the G-Factor Properly Regulates Boost Potentials Imposed in Conformational Sampling of Proteins

    Article • Journal of Chemical Information and Computer Sciences, July 2022, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  90. Heme-bound tyrosine vibrations in hemoglobin M: Resonance Raman, crystallography, and DFT calculation

    Article • Biophysical Journal, July 2022, Elsevier

    Professor Yasuteru Shigeta

  91. Evaluation of an Appropriate Standard Hydrogen Electrode Potential for Computing Redox Potentials of Catechins with Density Functional Theory

    Article • Chemistry Letters, May 2022, Oxford University Press (OUP)

    Professor Yasuteru Shigeta

  92. Semi-Synthesis of N-Aryl Amide Analogs of Piperine from Piper nigrum and Evaluation of Their Antitrypanosomal, Antimalarial, and Anti-SARS-CoV-2 Main Protease Activities

    Article • Molecules, April 2022, MDPI AG

    Professor Yasuteru Shigeta

  93. Autism-associated mutation in Hevin/Sparcl1 induces endoplasmic reticulum stress through structural instability

    Article • April 2022, Cold Spring Harbor Laboratory Press

    Professor Yasuteru Shigeta

  94. The role of ATP in solubilizing RNA‐binding protein fused in sarcoma

    Article • Proteins Structure Function and Bioinformatics, March 2022, Wiley

    Professor Yasuteru Shigeta

  95. Corrigendum: Chirality without Stereoisomers: Insight from the Helical Response of Bond Electrons

    Article • ChemPhysChem, March 2022, Wiley

    Professor Yasuteru Shigeta

  96. Halogenated Baicalein as a Promising Antiviral Agent toward SARS-CoV-2 Main Protease

    Article • Journal of Chemical Information and Computer Sciences, March 2022, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  97. Ligand Binding Path Sampling Based on Parallel Cascade Selection Molecular Dynamics: LB-PaCS-MD

    Article • Materials, February 2022, MDPI AG

    Professor Yasuteru Shigeta

  98. Calculation of the permeability coefficients of small molecules through lipid bilayers by free-energy reaction network analysis following the explicit treatment of the internal conformation of the solute

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  99. Histone H3 Inhibits Ubiquitin-Ubiquitin Intermolecular Interactions to Enhance Binding to DNA Methyl Transferase 1

    Article • Journal of Molecular Biology, January 2022, Elsevier

    Professor Yasuteru Shigeta

  100. Molecular mechanism of a large conformational change of the quinone cofactor in the semiquinone intermediate of bacterial copper amine oxidase

    Article • Chemical Science, January 2022, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  101. Supramolecular polymerization of thiobarbituric acid naphthalene dye

    Article • Chemical Communications, January 2022, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  102. Recent Developments of Computational Methods for pKa Prediction Based on Electronic Structure Theory with Solvation Models

    Article • J — Multidisciplinary Scientific Journal, December 2021, MDPI AG

    Professor Yasuteru Shigeta

  103. Solubility and Membrane Permeability of Cyclic Dipeptides Approximately Estimated by Quantum Chemistry and Molecular Dynamics Calculations

    Article • Chemistry Letters, December 2021, Oxford University Press (OUP)

    Professor Yasuteru Shigeta

  104. Residue Folding Degree—Relationship to Secondary Structure Categories and Use as Collective Variable

    Article • International Journal of Molecular Sciences, December 2021, MDPI AG

    Professor Yasuteru Shigeta

  105. Effects of mechanical grinding on the phase behavior and anhydrous proton conductivity of imidazolium hydrogen succinate

    Article • Solid State Ionics, December 2021, Elsevier

    Professor Yasuteru Shigeta

  106. Alkyne-Tagged Apigenin, a Chemical Tool to Navigate Potential Targets of Flavonoid Anti-Dengue Leads

    Article • Molecules, November 2021, MDPI AG

    Professor Yasuteru Shigeta

  107. Next generation quantum theory of atoms in molecules for the design of emitters exhibiting thermally activated delayed fluorescence with laser irradiation

    Article • Journal of Computational Chemistry, November 2021, Wiley

    Professor Yasuteru Shigeta

  108. A Free-Energy Landscape Analysis of Calmodulin Obtained from an NMR Data-Utilized Multi-Scale Divide-and-Conquer Molecular Dynamics Simulation

    Article • Life, November 2021, MDPI AG

    Professor Yasuteru Shigeta

  109. Structural Variations of Metallothionein with or without Zinc Ions Elucidated by All-Atom Molecular Dynamics Simulations

    Article • The Journal of Physical Chemistry, November 2021, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  110. A post-process to estimate an approximated minimal free energy path based on local centroids

    Article • Chemical Physics Letters, November 2021, Elsevier

    Professor Yasuteru Shigeta

  111. Integrated In Silico Studies on the Role of Nicotinamide Adenine Dinucleotide (NADH) Binding in Activating C-Terminal Binding Protein 2 (CtBP2)

    Article • Chemistry Letters, October 2021, Oxford University Press (OUP)

    Professor Yasuteru Shigeta

  112. Phosphorylation in the accessory domain of yeast histone chaperone protein 1 exposes the nuclear export signal sequence

    Article • Proteins Structure Function and Bioinformatics, September 2021, Wiley

    Professor Yasuteru Shigeta

  113. Solvophobicity-directed assembly of microporous molecular crystals

    Article • Communications Chemistry, August 2021, Springer Science + Business Media

    Professor Yasuteru Shigeta

  114. Independent Nontargeted Parallel Cascade Selection Molecular Dynamics (Ino-PaCS-MD) to Enhance the Conformational Sampling of Proteins

    Article • Journal of Chemical Theory and Computation, August 2021, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  115. Chirality without Stereoisomers: Insight from the Helical Response of Bond Electrons

    Article • ChemPhysChem, August 2021, Wiley

    Professor Yasuteru Shigeta

  116. Control of chirality, bond flexing and anharmonicity in an electric field

    Article • International Journal of Quantum Chemistry, August 2021, Wiley

    Professor Yasuteru Shigeta

  117. Residue Interaction Networks - with pyProGA you can create and analyse them in PyMOL.

    Article • PLOS One, July 2021, PLOS

    Vladimir Sladek, Professor Yasuteru Shigeta

  118. On-Demand Chirality Transfer of Human Serum Albumin to Bis(thiophen-2-yl)hexafluorocyclopentenes through Their Photochromic Ring Closure

    Article • The Journal of Organic Chemistry, July 2021, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  119. Could London Dispersion Force Control Regioselective (2 + 2) Cyclodimerizations of Benzynes? YES: Application to the Synthesis of Helical Biphenylenes

    Article • Journal of the American Chemical Society, July 2021, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  120. Split conformation of Chaetomium thermophilum Hsp104 disaggregase

    Article • Structure, July 2021, Elsevier

    Professor Yasuteru Shigeta

  121. Proton Conduction Mechanism for Anhydrous Imidazolium Hydrogen Succinate Based on Local Structures and Molecular Dynamics

    Article • The Journal of Physical Chemistry Letters, June 2021, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  122. Comprehensive predictions of secondary structures for comparative analysis in different species

    Article • Journal of Structural Biology, June 2021, Elsevier

    Professor Yasuteru Shigeta

  123. A Practical Prediction of LogPo/w through Semiempirical Electronic Structure Calculations with Dielectric Continuum Model

    Article • Bulletin of the Chemical Society of Japan, May 2021, Oxford University Press (OUP)

    Professor Yasuteru Shigeta

  124. Comparison between the Light-Harvesting Mechanisms of Type-I Photosynthetic Reaction Centers of Heliobacteria and Photosystem I: Pigment Site Energy Distribution and Exciton State

    Article • The Journal of Physical Chemistry, April 2021, American Chemical Society (ACS)

    Akihiro Kimura, Professor Yasuteru Shigeta

  125. Structure, solubility, and permeability relationships in a diverse middle molecule library

    Article • Bioorganic & Medicinal Chemistry Letters, April 2021, Elsevier

    Professor Yasuteru Shigeta

  126. Weak O2 binding and strong H2O2 binding at the non-heme diiron center of trypanosome alternative oxidase

    Article • Biochimica et Biophysica Acta (BBA) - Bioenergetics, April 2021, Elsevier

    Professor Yasuteru Shigeta

  127. Canine distemper virus infecting monkeys. Is it safe for humans? Why you can say so?

    Article • Molecules, February 2021, MDPI AG

    Dr Makoto Takeda, Professor Yasuteru Shigeta

  128. Computational Analysis Reveals a Critical Point Mutation in the N-Terminal Region of the Signaling Lymphocytic Activation Molecule Responsible for the Cross-Species Infection with Canine Distemper Virus

    Article • February 2021, MDPI AG

    Dr Makoto Takeda, Professor Yasuteru Shigeta

  129. Estimation of the relative contributions to the electronic energy transfer rates based on Förster theory: The case of C-phycocyanin chromophores

    Article • Biophysics and Physicobiology, January 2021, Biophysical Society of Japan

    Professor Yasuteru Shigeta

  130. Experimental and theoretical study on converting myoglobin into a stable domain-swapped dimer by utilizing a tight hydrogen bond network at the hinge region

    Article • RSC Advances, January 2021, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  131. In silico mutational analyses reveal different ligand-binding abilities of double pockets of medaka fish taste receptor type 1 essential for efficient taste recognition

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  132. Interaction of 8-anilinonaphthalene-1-sulfonate with SARS-CoV-2 main protease and its application as a fluorescent probe for inhibitor identification

    Article • Computational and Structural Biotechnology Journal, January 2021, Elsevier

    Professor Yasuteru Shigeta

  133. Ion-pairing π-electronic systems: ordered arrangement and noncovalent interactions of negatively charged porphyrins

    Article • Chemical Science, January 2021, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  134. Structural and functional characterization of nylon hydrolases

    Article • January 2021, Elsevier

    Professor Yasuteru Shigeta

  135. Conformation-Changeable π-Electronic Systems with Metastable Bent-Core Conformations and Liquid-Crystalline-State Electric-Field-Responsive Properties

    Article • Organic Letters, December 2020, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  136. Agonist and Antagonist-Diverted Twisting Motions of a Single TRPV1 Channel

    Article • The Journal of Physical Chemistry, December 2020, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  137. The Folding of Trp-cage is Regulated by Stochastic Flip of the Side Chain of Tryptophan

    Article • Chemistry Letters, October 2020, Oxford University Press (OUP)

    Professor Yasuteru Shigeta

  138. Molecular Motions of Imidazole in Poly(vinylphosphonic acid)-Imidazole Composites Investigated by Molecular Dynamics Simulations

    Article • Chemistry Letters, October 2020, Oxford University Press (OUP)

    Professor Yasuteru Shigeta

  139. Tunneling matrix element and tunneling pathways of protein electron transfer calculated with a fragment molecular orbital method

    Article • The Journal of Chemical Physics, September 2020, American Institute of Physics

    Professor Yasuteru Shigeta, Koji Ando

  140. Enhanced Conformational Sampling Method Based on Anomaly Detection Parallel Cascade Selection Molecular Dynamics: ad-PaCS-MD

    Article • Journal of Chemical Theory and Computation, September 2020, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  141. Dibromopinocembrin and Dibromopinostrobin Are Potential Anti-Dengue Leads with Mild Animal Toxicity

    Article • Molecules, September 2020, MDPI AG

    Professor Yasuteru Shigeta

  142. Rearrangements of Water Molecules in Parallel Cascade Selection Molecular Dynamics Enhance Structural Explorations of Proteins

    Article • Bulletin of the Chemical Society of Japan, September 2020, Oxford University Press (OUP)

    Professor Yasuteru Shigeta

  143. Molecular Mechanism for the Actin-Binding Domain of α-Actinin Ain1 Elucidated by Molecular Dynamics Simulations and Mutagenesis Experiments

    Article • The Journal of Physical Chemistry, September 2020, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  144. Role of the Propionic Acid Side-Chain of C-Phycocyanin Chromophores in the Excited States for the Photosynthesis Process

    Article • Bulletin of the Chemical Society of Japan, August 2020, Oxford University Press (OUP)

    Professor Yasuteru Shigeta

  145. Agonist and antagonist diverted twisting motions of single TRPV1 channel

    Article • August 2020, Cold Spring Harbor Laboratory Press

    Professor Yasuteru Shigeta

  146. Self-Associating Curved π-Electronic Systems with Electron-Donating and Hydrogen-Bonding Properties

    Article • Journal of the American Chemical Society, August 2020, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  147. Efficient Conformational Sampling of Collective Motions of Proteins with Principal Component Analysis-Based Parallel Cascade Selection Molecular Dynamics

    Article • Journal of Chemical Information and Computer Sciences, August 2020, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  148. Regenerations of Initial Velocities in Parallel Cascade Selection Molecular Dynamics (PaCS-MD) Enhance the Conformational Transitions of Proteins

    Article • Chemistry Letters, July 2020, Oxford University Press (OUP)

    Professor Yasuteru Shigeta

  149. The Dynamics of S-adenosyl-methionine and S-adenosyl-homocysteine in Mouse Dnmt1 is Driven by Their Structural Flexibilities

    Article • Chemistry Letters, July 2020, Oxford University Press (OUP)

    Professor Yasuteru Shigeta

  150. Understanding the Detection Mechanisms and Ability of Molecular Hydrogen on Three-Dimensional Bicontinuous Nanoporous Reduced Graphene Oxide

    Article • Materials, May 2020, MDPI AG

    Professor Yasuteru Shigeta

  151. Analytical Method Using a Scaled Hypersphere Search for High-Dimensional Metadynamics Simulations

    Article • Journal of Chemical Theory and Computation, May 2020, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  152. Neutron crystallography of copper amine oxidase reveals keto/enolate interconversion of the quinone cofactor and unusual proton sharing

    Article • Proceedings of the National Academy of Sciences, May 2020, Proceedings of the National Academy of Sciences

    Professor Yasuteru Shigeta

  153. Target Identification Using Homopharma and Network-Based Methods for Predicting Compounds Against Dengue Virus-Infected Cells

    Article • Molecules, April 2020, MDPI AG

    Professor Yasuteru Shigeta

  154. Why Are Lopinavir and Ritonavir Effective against COVID-19?

    Article • Biochemistry, April 2020, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  155. Distribution of Counter Ions in Negatively-charged Lipid/Water/Air Interface: Molecular Dynamics Study

    Article • Chemistry Letters, April 2020, Oxford University Press (OUP)

    Professor Yasuteru Shigeta

  156. Estimation of Acid Dissociation Constants (pKa) of N-Containing Heterocycles in DMSO and Transferability of Gibbs Free Energy in Different Solvent Conditions

    Article • Chemistry Letters, March 2020, Oxford University Press (OUP)

    Professor Yasuteru Shigeta

  157. Protein Dynamics and the Folding Degree

    Article • Journal of Chemical Information and Computer Sciences, February 2020, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  158. Local Structures and Dynamics of Imidazole Molecules in Poly(vinylphosphonic acid)–Imidazole Composite Investigated by Molecular Dynamics

    Article • ACS Applied Polymer Materials, February 2020, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  159. Excitonic Coupling on a Heliobacterial Symmetrical Type-I Reaction Center: Comparison with Photosystem I

    Article • The Journal of Physical Chemistry, January 2020, American Chemical Society (ACS)

    Professor Yasuteru Shigeta, Akihiro Kimura

  160. Intramolecular mode coupling of the isotopomers of water: a non-scalar charge density-derived perspective

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  161. Reaction mechanism of N-cyclopropylglycine oxidation by monomeric sarcosine oxidase

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  162. Unique protonation states of aspartate and topaquinone in the active site of copper amine oxidase

    Article • RSC Advances, January 2020, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  163. Multiple Virtual Screening Strategies for the Discovery of Novel Compounds Active Against Dengue Virus: A Hit Identification Study

    Article • Scientia Pharmaceutica, December 2019, MDPI AG

    Professor Yasuteru Shigeta

  164. Nontargeted Parallel Cascade Selection Molecular Dynamics Based on a Nonredundant Selection Rule for Initial Structures Enhances Conformational Sampling of Proteins

    Article • Journal of Chemical Information and Computer Sciences, November 2019, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  165. Reaction of threonine synthase with the substrate analogue 2-amino-5-phosphonopentanoate: implications into the proton transfer at the active site

    Article • The Journal of Biochemistry, November 2019, Oxford University Press (OUP)

    Professor Yasuteru Shigeta

  166. Parallel cascade selection molecular dynamics to screen for protein complexes generated by rigid docking

    Article • Journal of Molecular Graphics and Modelling, November 2019, Elsevier

    Professor Yasuteru Shigeta

  167. Elucidation of the entire Kok cycle for photosynthetic water oxidation by the large-scale quantum mechanics/molecular mechanics calculations: Comparison with the experimental results by the recent serial femtosecond crystallography

    Article • Chemical Physics Letters, September 2019, Elsevier

    Professor Yasuteru Shigeta

  168. Selection Rules for Outliers in Outlier Flooding Method Regulate Its Conformational Sampling Efficiency

    Article • Journal of Chemical Information and Computer Sciences, August 2019, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  169. Nontargeted Parallel Cascade Selection Molecular Dynamics Using Time-Localized Prediction of Conformational Transitions in Protein Dynamics

    Article • Journal of Chemical Theory and Computation, August 2019, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  170. Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface

    Article • The Journal of Physical Chemistry Letters, August 2019, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  171. First-Principles Study of the Reaction Mechanism of CHO + H on Graphene Surface

    Article • The Journal of Physical Chemistry A, June 2019, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  172. Pyrrole‐Based π‐System–PtII Complexes: Chiroptical Properties and Excited‐State Dynamics with Microsecond Triplet Lifetimes

    Article • Chemistry - A European Journal, June 2019, Wiley

    Professor Yasuteru Shigeta

  173. Reaction mechanism of non-enzymatic stereoselective formation of wine lactone

    Article • Chemical Physics Letters, June 2019, Elsevier

    Professor Yasuteru Shigeta

  174. Numerical investigation of the nano-scale solutal Marangoni convections

    Article • Journal of the Taiwan Institute of Chemical Engineers, May 2019, Elsevier

    Professor Yasuteru Shigeta

  175. In Silico Structural Modeling and Analysis of Elongation Factor-1 Alpha and Elongation Factor-like Protein

    Article • ACS Omega, April 2019, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  176. Possible Configurations of Apo-form Taste Receptor Type 1 (T1r) Studied by Microsecond-order Molecular Dynamics Simulation

    Article • Chemistry Letters, April 2019, Oxford University Press (OUP)

    Professor Yasuteru Shigeta

  177. Photosubstitution Reaction of cis-[Ru(bpy)2(CH3CN)2]2+ and cis-[Ru(bpy)2(NH3)2]2+ in Aqueous Solution via Monoaqua Intermediate

    Article • The Journal of Physical Chemistry A, March 2019, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  178. Chirality–Helicity Equivalence in the S and R Stereoisomers: A Theoretical Insight

    Article • Journal of the American Chemical Society, March 2019, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  179. Effects of Antifreezing Protein from Rhagium inquisitor Binding on Ice Growth: A Molecular Dynamics Study

    Article • Chemistry Letters, March 2019, Oxford University Press (OUP)

    Professor Yasuteru Shigeta

  180. Temperature–pressure shuffling outlier flooding method enhances the conformational sampling of proteins

    Article • Journal of Computational Chemistry, February 2019, Wiley

    Professor Yasuteru Shigeta

  181. First-principle study of ammonia decomposition and nitrogen incorporation on the GaN surface in metal organic vapor phase epitaxy

    Article • Journal of Crystal Growth, February 2019, Elsevier

    Professor Yasuteru Shigeta

  182. New assay method based on Raman spectroscopy for enzymes reacting with gaseous substrates

    Article • Protein Science, January 2019, Wiley

    Professor Yasuteru Shigeta

  183. Parallel Cascade Selection Molecular Dynamics Simulations for Transition Pathway Sampling of Biomolecules

    Article • January 2019, Elsevier

    Professor Yasuteru Shigeta

  184. Quadruply N-methylated octaphyrin: a helical macrocycle exhibiting chiroptical properties and dynamic conformation changes correlated with helical and inner N-methyl orientations

    Article • Organic & Biomolecular Chemistry, January 2019, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  185. Theoretical study of the photodissociation reaction of methanol

    Article • Chemical Physics Letters, January 2019, Elsevier

    Professor Yasuteru Shigeta

  186. Structural Changes of the Trinuclear Copper Center in Bilirubin Oxidase upon Reduction

    Article • Molecules, December 2018, MDPI AG

    Professor Yasuteru Shigeta

  187. Hybrid Cascade-Type Molecular Dynamics with a Markov State Model for Efficient Free Energy Calculations

    Article • Journal of Chemical Theory and Computation, December 2018, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  188. Development of an Analysis Toolkit, AnalysisFMO, to Visualize Interaction Energies Generated by Fragment Molecular Orbital Calculations

    Article • Journal of Chemical Information and Computer Sciences, December 2018, American Chemical Society (ACS)

    Dr Takeshi Ishikawa, Professor Yasuteru Shigeta

  189. Protein Residue Networks from Energetic and Geometric Data: Are They Identical?

    Article • Journal of Chemical Theory and Computation, November 2018, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  190. Redox Potential‐Dependent Formation of an Unusual His–Trp Bond in Bilirubin Oxidase

    Article • Chemistry - A European Journal, November 2018, Wiley

    Professor Yasuteru Shigeta

  191. Synergetic Effects of Triplet–Triplet Annihilation and Directional Triplet Exciton Migration in Organic Crystals for Photon Upconversion

    Article • The Journal of Physical Chemistry Letters, November 2018, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  192. Reaction Pathway of Surface-Catalyzed Ammonia Decomposition and Nitrogen Incorporation in Epitaxial Growth of Gallium Nitride

    Article • The Journal of Physical Chemistry C, October 2018, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  193. The Formation of Hydrophobic Core Regulates the Protein Folding of Villin Elucidated with Parallel Cascade Selection Molecular Dynamics

    Article • Chemistry Letters, October 2018, Oxford University Press (OUP)

    Professor Yasuteru Shigeta

  194. Computational electrochemistry of a novel ferrocene derivative

    Article • Journal of Molecular Graphics and Modelling, October 2018, Elsevier

    Professor Yasuteru Shigeta

  195. How Does Friction Coefficient Affect the Conformational Sampling Efficiency of Parallel Cascade Selection Molecular Dynamics?

    Article • Chemistry Letters, September 2018, Oxford University Press (OUP)

    Professor Yasuteru Shigeta

  196. Selection rules on initial structures in parallel cascade selection molecular dynamics affect conformational sampling efficiency

    Article • Journal of Molecular Graphics and Modelling, September 2018, Elsevier

    Professor Yasuteru Shigeta

  197. A Theoretical Study on Redox Potential and pKa of [2Fe-2S] Cluster Model from Iron-Sulfur Proteins

    Article • Bulletin of the Chemical Society of Japan, September 2018, Oxford University Press (OUP)

    Professor Yasuteru Shigeta

  198. A Practical Approach for Searching Stable Molecular Structures by Introducing Repulsive Interactions among Walkers

    Article • Bulletin of the Chemical Society of Japan, July 2018, Oxford University Press (OUP)

    Professor Yasuteru Shigeta

  199. Temperature-Shuffled Structural Dissimilarity Sampling Based on a Root-Mean-Square Deviation

    Article • Journal of Chemical Information and Computer Sciences, June 2018, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  200. Dominant role of orbital splitting in determining cathode potential in O3 NaTMO2 compounds

    Article • Journal of Power Sources, June 2018, Elsevier

    Dr Hussein Assadi, Professor Yasuteru Shigeta

  201. Concerted Mechanism of Water Insertion and O2 Release during the S4 to S0 Transition of the Oxygen-Evolving Complex in Photosystem II

    Article • The Journal of Physical Chemistry, June 2018, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  202. Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals

    Article • Journal of Visualized Experiments, May 2018, MyJove Corporation

    Professor Yasuteru Shigeta

  203. Coulomb and CH–π interactions in (6–4) photolyase–DNA complex dominate DNA binding and repair abilities

    Article • Nucleic Acids Research, May 2018, Oxford University Press (OUP)

    Professor Yasuteru Shigeta

  204. On-the-Fly Specifications of Reaction Coordinates in Parallel Cascade Selection Molecular Dynamics Accelerate Conformational Transitions of Proteins

    Article • Journal of Chemical Theory and Computation, May 2018, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  205. Molecular association model of PPARα and its new specific and efficient ligand, pemafibrate: Structural basis for SPPARMα

    Article • Biochemical and Biophysical Research Communications, May 2018, Elsevier

    Professor Yasuteru Shigeta

  206. Nonadiabatic one-electron transfer mechanism for the O–O bond formation in the oxygen-evolving complex of photosystem II

    Article • Chemical Physics Letters, April 2018, Elsevier

    Professor Yasuteru Shigeta

  207. First-principles study of the formation of glycine-producing radicals from common interstellar species

    Article • Molecular Astrophysics, March 2018, Elsevier

    Professor Yasuteru Shigeta

  208. Does Inactive Alkyl Chain Enhance Triplet–Triplet Annihilation of 9,10-Diphenylanthracene Derivatives?

    Article • The Journal of Physical Chemistry C, February 2018, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  209. A computational scheme of pKa values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  210. How low-resolution structural data predict the conformational changes of a protein: a study on data-driven molecular dynamics simulations

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  211. High-performance Na ion cathodes based on the ubiquitous and reversible O redox reaction

    Article • Journal of Materials Chemistry A, January 2018, Royal Society of Chemistry

    Dr Marco Fronzi, Dr Hussein Assadi, Professor Yasuteru Shigeta

  212. The effect of octahedral distortions on the electronic properties and magnetic interactions in O3 NaTMO2 compounds (TM = Ti–Ni & Zr–Pd)

    Article • RSC Advances, January 2018, Royal Society of Chemistry

    Dr Hussein Assadi, Professor Yasuteru Shigeta

  213. Programed dynamical ordering in self-organization processes of a nanocube: a molecular dynamics study

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  214. The binding structure and affinity of photodamaged duplex DNA with members of the photolyase/cryptochrome family: A computational study

    Article • Biophysics and Physicobiology, January 2018, Biophysical Society of Japan

    Professor Yasuteru Shigeta

  215. Self-Avoiding Conformational Sampling Based on Histories of Past Conformational Searches

    Article • Journal of Chemical Information and Computer Sciences, November 2017, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  216. A theoretical study of the formation of glycine via hydantoin intermediate in outer space environment

    Article • Chemical Physics Letters, November 2017, Elsevier

    Professor Yasuteru Shigeta

  217. Structural Monitoring of the Onset of Excited-State Aromaticity in a Liquid Crystal Phase

    Article • Journal of the American Chemical Society, October 2017, American Chemical Society (ACS)

    Professor Yasuhiko HAYASHI, Professor Yasuteru Shigeta

  218. Mechanistic Insight into Weak Base‐Catalyzed Generation of Carbon Monoxide from Phenyl Formate and Its Application to Catalytic Carbonylation at Room Temperature without Use of External Carbon Monoxide Gas

    Article • Advanced Synthesis & Catalysis, October 2017, Wiley

    Professor Yasuteru Shigeta

  219. H-Aggregated π-Systems Based on Disulfide-Linked Dimers of Dipyrrolyldiketone Boron Complexes

    Article • The Journal of Organic Chemistry, October 2017, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  220. Assessment of Methodology and Chemical Group Dependences in the Calculation of the pKa for Several Chemical Groups

    Article • Journal of Chemical Theory and Computation, September 2017, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  221. Temperature-shuffled parallel cascade selection molecular dynamics accelerates the structural transitions of proteins

    Article • Journal of Computational Chemistry, August 2017, Wiley

    Professor Yasuteru Shigeta

  222. Dynamic Specification of Initial Structures in Parallel Cascade Selection Molecular Dynamics (PaCS-MD) Efficiently Promotes Biologically Relevant Rare Events

    Article • Bulletin of the Chemical Society of Japan, August 2017, Oxford University Press (OUP)

    Professor Yasuteru Shigeta

  223. Phototransformative Supramolecular Assembly of Amphiphilic Diarylethenes Realized by a Combination of Photochromism and Lower Critical Solution Temperature Behavior

    Article • Chemistry - A European Journal, August 2017, Wiley

    Professor Yasuteru Shigeta

  224. An assessment of optimal time scale of conformational resampling for parallel cascade selection molecular dynamics

    Article • Molecular Simulation, August 2017, Taylor & Francis

    Professor Yasuteru Shigeta

  225. Theoretical Analyses of Triplet–Triplet Annihilation Process of 9,10-Diphenylanthracene in Solution

    Article • Chemistry Letters, June 2017, The Chemical Society of Japan

    Professor Yasuteru Shigeta

  226. How Does the Number of Initial Structures Affect the Conformational Sampling Efficiency and Quality in Parallel Cascade Selection Molecular Dynamics (PaCS-MD)?

    Article • Chemistry Letters, June 2017, The Chemical Society of Japan

    Professor Yasuteru Shigeta

  227. Structural dissimilarity sampling with dynamically self-guiding selection

    Article • Journal of Computational Chemistry, May 2017, Wiley

    Professor Yasuteru Shigeta

  228. Classical cumulant dynamics for statistical chemical physics

    Article • Molecular Simulation, May 2017, Taylor & Francis

    Professor Yasuteru Shigeta

  229. Molecular Mechanism of the Reaction Specificity in Threonine Synthase: Importance of the Substrate Conformations

    Article • The Journal of Physical Chemistry, May 2017, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  230. Identification of the key interactions in structural transition pathway of FtsZ from Staphylococcus aureus

    Article • Journal of Structural Biology, May 2017, Elsevier

    Professor Yasuteru Shigeta

  231. Direct Observation of the Ultrafast Evolution of Open-Shell Biradical in Photochromic Radical Dimer

    Article • Journal of the American Chemical Society, April 2017, American Chemical Society (ACS)

    Professor Yasuteru Shigeta, Professor Hiroshi Miyasaka

  232. Cooperatively Interlocked [2+1]-Type π-System-Anion Complexes

    Article • Chemistry - A European Journal, February 2017, Wiley

    Professor Yasuteru Shigeta

  233. Efficient Conformational Search Based on Structural Dissimilarity Sampling: Applications for Reproducing Structural Transitions of Proteins

    Article • Journal of Chemical Theory and Computation, February 2017, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  234. Common folding processes of mini-proteins: Partial formations of secondary structures initiate the immediate protein folding

    Article • Journal of Computational Chemistry, February 2017, Wiley

    Professor Yasuteru Shigeta, Yu Takano

  235. Theoretical study on relationship between spin structure and electron conductivity of one-dimensional tri-nickel(II) complex

    Article • Polyhedron, February 2017, Elsevier

    Professor Yasuteru Shigeta

  236. Integrated Computational Studies on Mutational Effects of a Nylon-Degrading Enzyme

    Article • January 2017, Springer Science + Business Media

    Professor Yasuteru Shigeta

  237. Large-scale QM/MM calculations of the CaMn4O5 cluster in the S3 state of the oxygen evolving complex of photosystem II. Comparison between water-inserted and no water-inserted structures

    Article • Faraday Discussions, January 2017, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  238. Outstanding Reviewers for Physical Chemistry Chemical Physics in 2016

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Professor Yasuteru Shigeta, Dr. Antonio Cammarata

  239. A Fast Convergent Simulated Annealing Algorithm for Protein-Folding: Simulated Annealing Outlier FLOODing (SA-OFLOOD) Method

    Article • Bulletin of the Chemical Society of Japan, November 2016, The Chemical Society of Japan

    Professor Yasuteru Shigeta

  240. Refractive indices of organo-metallic and -metalloid compounds: A long-range corrected DFT study

    Article • Journal of Computational Chemistry, October 2016, Wiley

    Professor Yasuteru Shigeta

  241. Ion-Pairing Crystal Polymorphs of Interlocked [2 + 1]-Type Receptor–Anion Complexes

    Article • The Journal of Organic Chemistry, September 2016, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  242. Mutations affecting the internal equilibrium of the reaction catalyzed by 6-aminohexanoate-dimer hydrolase

    Article • FEBS Letters, September 2016, Wiley

    Professor Yasuteru Shigeta

  243. DoublyN-Methylated Porphyrinoids

    Article • Organic Letters, June 2016, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  244. TaBoo SeArch Algorithm with a Modified Inverse Histogram for Reproducing Biologically Relevant Rare Events of Proteins

    Article • Journal of Chemical Theory and Computation, May 2016, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  245. Catalytic Mechanism of Nitrile Hydratase Subsequent to Cyclic Intermediate Formation: A QM/MM Study

    Article • The Journal of Physical Chemistry, April 2016, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  246. Theoretical analyses on a flipping mechanism of UV-induced DNA damage

    Article • Biophysics and Physicobiology, January 2016, Biophysical Society of Japan

    Professor Yasuteru Shigeta

  247. Solvent effects on excited-state electron-transfer rate of pyrene-labeled deoxyuridine: A theoretical study

    Article • Chemical Physics Letters, January 2016, Elsevier

    Professor Yasuteru Shigeta

  248. Ultrafast Snapshots of the Molecules Twisting in Liquid Crystal State

    Article • January 2016, Optical Society of America (OSA)

    Professor Yasuteru Shigeta, Professor Yasuhiko HAYASHI

  249. Molecular mechanisms of substrate specificities of uridine-cytidine kinase

    Article • Biophysics and Physicobiology, January 2016, Biophysical Society of Japan

    Professor Yasuteru Shigeta

  250. Solvation Energy of Proton: a Consistent Calculation Schemefor Acid Dissociation Constantsand Standard Hydrogen Electrode Potentials

    Article • Journal of Computer Chemistry Japan, January 2016, Society of Computer Chemistry Japan

    Professor Yasuteru Shigeta

  251. Sparsity-weighted outlier FLOODing (OFLOOD) method: Efficient rare event sampling method using sparsity of distribution

    Article • Journal of Computational Chemistry, November 2015, Wiley

    Professor Yasuteru Shigeta

  252. Automatic detection of hidden dimensions to obtain appropriate reaction coordinates in the Outlier FLOODing (OFLOOD) method

    Article • Chemical Physics Letters, October 2015, Elsevier

    Professor Yasuteru Shigeta

  253. Performance of the divide-and-conquer approach used as an initial guess

    Article • Chemical Physics Letters, August 2015, Elsevier

    Professor Yasuteru Shigeta

  254. Efficient conformational sampling of proteins based on a multi-dimensional TaBoo SeArch algorithm: An application to folding of chignolin in explicit solvent

    Article • Chemical Physics Letters, June 2015, Elsevier

    Professor Yasuteru Shigeta

  255. Theoretical Study on Reaction Mechanisms of Nitrite Reduction by Copper Nitrite Complexes: Toward Understanding and Controlling Possible Mechanisms of Copper Nitrite Reductase

    Article • The Journal of Physical Chemistry, April 2015, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  256. A QM/MM study of the initial steps of catalytic mechanism of nitrile hydratase

    Article • Chemical Physics Letters, March 2015, Elsevier

    Professor Yasuteru Shigeta

  257. Enhanced conformational sampling method for proteins based on the TaBoo SeArch algorithm: Application to the folding of a mini-protein, chignolin

    Article • Journal of Computational Chemistry, February 2015, Wiley

    Professor Yasuteru Shigeta, Yu Takano

  258. Accurate Standard Hydrogen Electrode Potential and Applications to the Redox Potentials of Vitamin C and NAD/NADH

    Article • The Journal of Physical Chemistry A, January 2015, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  259. Unraveling the degradation of artificial amide bonds in nylon oligomer hydrolase: from induced-fit to acylation processes

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  260. Theoretical design of solvatochromism switching by photochromic reactions using donor–acceptor disubstituted diarylethene derivatives with oxidized thiophene rings

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Dr. Masayoshi NAKANO, Professor Yasuteru Shigeta

  261. Simple, yet powerful methodologies for conformational sampling of proteins

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  262. Relationship between second hyperpolarizability and diradical character in open-shell singlet metal–metal multiply bonded systems

    Article • January 2015, American Institute of Physics

    Professor Yasuteru Shigeta

  263. Ab initio molecular orbital-configuration interaction based quantum master equation (MOQME) approach to the dynamic first hyperpolarizabilities of asymmetric π-conjugated systems

    Article • January 2015, American Institute of Physics

    Professor Yasuteru Shigeta

  264. Approximate spin projected spin-unrestricted density functional theory method: Application to diradical character dependences of second hyperpolarizabilities

    Article • January 2015, American Institute of Physics

    Professor Yasuteru Shigeta

  265. Performance Benchmark of FMO Calculation with GPU-Accelerated Fock Matrix Preparation Routine

    Article • Journal of Computer Chemistry Japan, January 2015, Society of Computer Chemistry Japan

    Professor Yasuteru Shigeta

  266. Static electric field effect on third-order nonlinear optical (NLO) properties of singlet diradical molecules: Toward the realization of an electric field induced open-shell NLO switch

    Article • January 2015, American Institute of Physics

    Professor Yasuteru Shigeta

  267. GPU-accelerated FMO Calculation with OpenFMO: Four-Center Inter-Fragment Coulomb Interaction

    Article • Journal of Computer Chemistry Japan, January 2015, Society of Computer Chemistry Japan

    Professor Yasuteru Shigeta

  268. Quantal cumulant dynamics for real-time simulations of quantum many-body systems

    Article • International Journal of Quantum Chemistry, November 2014, Wiley

    Professor Yasuteru Shigeta

  269. Protein folding pathways extracted by OFLOOD: Outlier FLOODing method

    Article • Journal of Computational Chemistry, November 2014, Wiley

    Professor Yasuteru Shigeta, Yu Takano

  270. Open-Shell Character and Second Hyperpolarizabilities of One-Dimensional Chromium(II) Chains: Size Dependence and Bond-Length Alternation Effect

    Article • Inorganic Chemistry, August 2014, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  271. Hydration effects on enzyme–substrate complex of nylon oligomer hydrolase: inter-fragment interaction energy study by the fragment molecular orbital method

    Article • Molecular Physics, August 2014, Taylor & Francis

    Professor Yasuteru Shigeta

  272. Substitution effects on optical properties of iminonitroxide- substituted iminonitroxide diradical

    Article • Molecular Physics, July 2014, Taylor & Francis

    Professor Yasuteru Shigeta, Dr. Miki Hasegawa

  273. On the induced-fit mechanism of substrate-enzyme binding structures of nylon-oligomer hydrolase

    Article • Journal of Computational Chemistry, April 2014, Wiley

    Professor Yasuteru Shigeta

  274. Nylon-Oligomer Hydrolase Promoting Cleavage Reactions in Unnatural Amide Compounds

    Article • The Journal of Physical Chemistry Letters, April 2014, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  275. Fluctuation Flooding Method (FFM) for accelerating conformational transitions of proteins

    Article • The Journal of Chemical Physics, March 2014, American Institute of Physics

    Professor Yasuteru Shigeta

  276. A density functional study on the pKaof small polyprotic molecules

    Article • International Journal of Quantum Chemistry, February 2014, Wiley

    Professor Yasuteru Shigeta

  277. Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives

    Article • Chemical Physics Letters, October 2013, Elsevier

    Professor Yasuteru Shigeta

  278. Binding of a Positron to Nucleic Base Molecules and Their Pairs

    Article • ChemPhysChem, September 2013, Wiley

    Professor Yasuteru Shigeta

  279. Photochromic Switching of Diradical Character: Design of Efficient Nonlinear Optical Switches

    Article • The Journal of Physical Chemistry Letters, August 2013, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  280. A Density Functional Theory Based Protocol to Compute the Redox Potential of Transition Metal Complex with the Correction of Pseudo-Counterion: General Theory and Applications

    Article • Journal of Chemical Theory and Computation, July 2013, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  281. Finite-field method with unbiased polarizable continuum model for evaluation of the second hyperpolarizability of an open-shell singlet molecule in solvents

    Article • Journal of Computational Chemistry, July 2013, Wiley

    Professor Yasuteru Shigeta

  282. Atom-Scale Reaction Pathways and Free-Energy Landscapes in Oxygen Plasma Etching of Graphene

    Article • The Journal of Physical Chemistry Letters, May 2013, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  283. Quantal Cumulant Mechanics as Extended Ehrenfest Theorem

    Article • April 2013, IntechOpen

    Professor Yasuteru Shigeta

  284. Synthesis and Characterization of Quarteranthene: Elucidating the Characteristics of the Edge State of Graphene Nanoribbons at the Molecular Level

    Article • Journal of the American Chemical Society, January 2013, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  285. A new type of organic–inorganic hybrid NLO-phore with large off-diagonal first hyperpolarizability tensors: a two-dimensional approach

    Article • Dalton Transactions, January 2013, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  286. Theoretical studies of electronic structures, magnetic properties and electron conductivities of one-dimensional Nin (n = 3, 5, 7) complexes

    Article • Dalton Transactions, January 2013, Royal Society of Chemistry

    Toru Matsui, Professor Yasuteru Shigeta

  287. Cumulant Mechanics: An Explicit Treatment for Fluctuation on Dynamics

    Article • Molecular Science, January 2013, Japan Society for Molecular Science

    Professor Yasuteru Shigeta

  288. 3P048 Computational studies of mutational effects on nylon degrading enzyme(01A. Protein: Structure,Poster)

    Article • Seibutsu Butsuri, January 2013, Biophysical Society of Japan

    Professor Yasuteru Shigeta

  289. Interplay between the Diradical Character and Third-Order Nonlinear Optical Properties in Fullerene Systems

    Article • Chemistry - A European Journal, December 2012, Wiley

    Professor Yasuteru Shigeta

  290. DFT Analysis of Low-frequency Heme Vibrations in Soluble Guanylate Cyclase: Raman Mode Enhancement by Propionate–Protein Interactions

    Article • Chemistry Letters, September 2012, The Chemical Society of Japan

    Professor Yasuteru Shigeta

  291. Consistent scheme for computing standard hydrogen electrode and redox potentials

    Article • Journal of Computational Chemistry, August 2012, Wiley

    Professor Yasuteru Shigeta

  292. Impact of Antidot Structure on the Multiradical Characters, Aromaticities, and Third-Order Nonlinear Optical Properties of Hexagonal Graphene Nanoflakes

    Article • The Journal of Physical Chemistry C, August 2012, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  293. Density functional studies of the structural variety of the Cu2S2core of the CuAsite

    Article • International Journal of Quantum Chemistry, June 2012, Wiley

    Professor Yasuteru Shigeta

  294. Enhancement of the Third-Order Nonlinear Optical Properties in Open-Shell Singlet Transition-Metal Dinuclear Systems: Effects of the Group, of the Period, and of the Charge of the Metal Atom

    Article • The Journal of Physical Chemistry A, June 2012, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  295. Microscopic mechanisms of initial oxidation of Si(100): Reaction pathways and free-energy barriers

    Article • Physical Review B, May 2012, American Physical Society (APS)

    Professor Yasuteru Shigeta

  296. Development of Calculation and Analysis Methods for the Dynamic First Hyperpolarizability Based on the Ab Initio Molecular Orbital – Quantum Master Equation Method

    Article • The Journal of Physical Chemistry A, May 2012, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  297. Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives

    Article • Journal of Photochemistry and Photobiology A Chemistry, May 2012, Elsevier

    Professor Yasuteru Shigeta, Professor Hiroshi Miyasaka

  298. Computational study toward micro electronics engineering

    Article • May 2012, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Yasuteru Shigeta

  299. Temperature-Independent Stereoselectivity in Intramolecular Cycloaddition of Ketene Generated from Diazoester in Solution and in Vapor Phase: How Entropy Term Governs the Selectivity

    Article • Bulletin of the Chemical Society of Japan, April 2012, The Chemical Society of Japan

    Professor Yasuteru Shigeta

  300. Antidot effects on the open‐shell characters and second hyperpolarizabilities of rectangular graphene nanoflakes

    Article • International Journal of Quantum Chemistry, April 2012, Wiley

    Professor Dr. Masayoshi NAKANO, Professor Yasuteru Shigeta

  301. Coordination effects on the electronic structure of the CuA site of cytochrome c oxidase

    Article • Chemical Physics Letters, April 2012, Elsevier

    Professor Yasuteru Shigeta

  302. Comparative study of diradical characters and third‐order nonlinear optical properties of linear/cyclic acenes versus phenylenes

    Article • International Journal of Quantum Chemistry, March 2012, Wiley

    Professor Dr. Masayoshi NAKANO, Professor Yasuteru Shigeta

  303. Quantal cumulant mechanics and dynamics for multidimensional quantum many-body clusters

    Article • International Journal of Quantum Chemistry, March 2012, Wiley

    Professor Yasuteru Shigeta

  304. Diradicalology in third-order nonlinear optical systems: Second hyperpolarizabilities of acetylene-linked phenalenyl-based superpolyenes

    Article • International Journal of Quantum Chemistry, February 2012, Wiley

    Professor Yasuteru Shigeta

  305. Metal-Assisted Proton Transfer in Guanine-Cytosine Pair: An Approach from Quantum Chemistry

    Article • February 2012, IntechOpen

    Professor Yasuteru Shigeta, Hideaki Miyachi

  306. Halide Ion Complexes of Decaborane (B10H14) and Their Derivatives: Noncovalent Charge Transfer Effect on Second-Order Nonlinear Optical Properties

    Article • The Journal of Physical Chemistry A, February 2012, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  307. Theoretical Insight into Stereoselective Reaction Mechanisms of 2,4-Pentanediol-Tethered Ketene-Olefin [2 + 2] Cycloaddition

    Article • The Journal of Physical Chemistry A, February 2012, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  308. Full configuration interaction calculations of the second hyperpolarizabilities of the H4 model compound: Summation-over-states analysis and interplay with diradical characters

    Article • The Journal of Chemical Physics, January 2012, American Institute of Physics

    Professor Yasuteru Shigeta

  309. An accurate density functional theory based estimation of pKa values of polar residues combined with experimental data: from amino acids to minimal proteins

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Toru Matsui, Professor Yasuteru Shigeta

  310. Density Functional Study of the Origin of the Strongly Delocalized Electronic Structure of the CuA Site in Cytochrome c Oxidase

    Article • January 2012, Springer Science + Business Media

    Professor Yasuteru Shigeta

  311. Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal–metal bonded systems

    Article • Chemical Physics Letters, January 2012, Elsevier

    Professor Yasuteru Shigeta

  312. I-V characteristics of several modified DNA bases

    Article • January 2012, American Institute of Physics

    Professor Yasuteru Shigeta

  313. Self-diffusion in crystalline silicon: A Car-Parrinello molecular dynamics study

    Article • Physical Review B, November 2011, American Physical Society (APS)

    Professor Yasuteru Shigeta

  314. Erratum to: (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers

    Article • Theoretical Chemistry Accounts, November 2011, Springer Science + Business Media

    Professor Yasuteru Shigeta

  315. First-principles molecular dynamics study on the atomistic behavior of His503 in bovine cytochrome c oxidase

    Article • Biochimica et Biophysica Acta (BBA) - Bioenergetics, October 2011, Elsevier

    Professor Yasuteru Shigeta

  316. Electronic structures of the Cu2S2 core of the CuA site in cytochrome c oxidase and nitrous oxide reductase

    Article • International Journal of Quantum Chemistry, September 2011, Wiley

    Professor Yasuteru Shigeta

  317. Theoretical Studies on Metal-Containing Artificial DNA Bases

    Article • September 2011, Springer Science + Business Media

    Professor Yasuteru Shigeta, Hideaki Miyachi

  318. First principle study of the stability of H atoms in SiN layers on MONOS-type memories during program/erase operations

    Article • September 2011, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Yasuteru Shigeta

  319. Possible mechanisms of water splitting reaction based on proton and electron release pathways revealed for CaMn4O5 cluster of PSII refined to 1.9 Å X-ray resolution

    Article • International Journal of Quantum Chemistry, August 2011, Wiley

    Professor Yasuteru Shigeta

  320. Origin of the Enhancement of the Second Hyperpolarizabilities in Open-Shell Singlet Transition-Metal Systems with Metal–Metal Multiple Bonds

    Article • The Journal of Physical Chemistry Letters, August 2011, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  321. Third-Order Nonlinear Optical Properties of Open-Shell Supermolecular Systems Composed of Acetylene Linked Phenalenyl Radicals

    Article • The Journal of Physical Chemistry A, August 2011, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  322. Theoretical Study on Reaction Scheme of Silver(I) Containing 5-Substituted Uracils Bridge Formation

    Article • The Journal of Physical Chemistry A, August 2011, American Chemical Society (ACS)

    Professor Yasuteru Shigeta, Hideaki Miyachi

  323. Open-Shell Characters and Second Hyperpolarizabilities of One-Dimensional Graphene Nanoflakes Composed of Trigonal Graphene Units

    Article • ChemPhysChem, May 2011, Wiley

    Professor Yasuteru Shigeta

  324. Giant Enhancement of the Second Hyperpolarizabilities of Open-Shell Singlet Polyaromatic Diphenalenyl Diradicaloids by an External Electric Field and Donor–Acceptor Substitution

    Article • The Journal of Physical Chemistry Letters, May 2011, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  325. Collective Tunneling Model in Charge-Trap-Type Nonvolatile Memory Cell

    Article • Japanese Journal of Applied Physics, April 2011, Japan Society of Applied Physics

    Professor Yasuteru Shigeta

  326. Atomistic Design of Guiding Principles for High Quality Metal–Oxide–Nitride–Oxide–Semiconductor Memories: First Principles Study of H and O Incorporation Effects for N Vacancies in SiN Charge Trap Layers

    Article • Japanese Journal of Applied Physics, April 2011, Japan Society of Applied Physics

    Professor Yasuteru Shigeta

  327. Electron Conductivity in Modified Models of Artificial Metal–DNA Using Green’s Function-Based Elastic Scattering Theory

    Article • Bulletin of the Chemical Society of Japan, April 2011, The Chemical Society of Japan

    Professor Yasuteru Shigeta

  328. Collective Tunneling Model in Charge-Trap-Type Nonvolatile Memory Cell

    Article • Japanese Journal of Applied Physics, April 2011, Japan Society of Applied Physics

    Professor Yasuteru Shigeta

  329. Atomistic Design of Guiding Principles for High Quality Metal–Oxide–Nitride–Oxide–Semiconductor Memories: First Principles Study of H and O Incorporation Effects for N Vacancies in SiN Charge Trap Layers

    Article • Japanese Journal of Applied Physics, April 2011, Japan Society of Applied Physics

    Professor Yasuteru Shigeta

  330. Molecular dynamics studies on the mutational structures of a nylon-6 byproduct-degrading enzyme

    Article • Chemical Physics Letters, April 2011, Elsevier

    Professor Yasuteru Shigeta

  331. Enhancement of Second Hyperpolarizabilities in Open-Shell Singlet Slipped-Stack Dimers Composed of Square Planar Nickel Complexes Involvingo-Semiquinonato Type Ligands

    Article • The Journal of Physical Chemistry A, February 2011, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  332. Collective Electron Tunneling Model in Si-Nano Dot Floating Gate MOS Structure

    Article • Key Engineering Materials, February 2011, Trans Tech Publications

    Professor Yasuteru Shigeta

  333. (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers

    Article • Theoretical Chemistry Accounts, January 2011, Springer Science + Business Media

    Professor Yasuteru Shigeta

  334. (Invited) Efficient Guiding Principle of Highly Scalable MONOS-Type Memories

    Article • January 2011, The Electrochemical Society

    Professor Yasuteru Shigeta

  335. An Atomistic Study on Hydrogenation Effects toward Quality Improvement of Program/Erase Cycle of MONOS-Type Memory

    Article • IEICE Transactions on Electronics, January 2011, Institute of Electronics, Information and Communications Engineers (IEICE)

    Professor Yasuteru Shigeta

  336. A Simple scheme for estimating the pKa values of 5-substituted uracils

    Article • Chemical Physics Letters, January 2011, Elsevier

    Professor Yasuteru Shigeta

  337. Study on Collective Electron Motion in Si-Nano Dot Floating Gate MOS Capacitor

    Article • IEICE Transactions on Electronics, January 2011, Institute of Electronics, Information and Communications Engineers (IEICE)

    Professor Yasuteru Shigeta

  338. Collective Tunneling Model between Two-Dimensional Electron Gas to Si-Nano Dot

    Article • January 2011, American Institute of Physics

    Professor Yasuteru Shigeta

  339. Approximate spin-projected spin-unrestricted density functional theory method: Application to the diradical character dependences of the (hyper)polarizabilities in p-quinodimethane models

    Article • Chemical Physics Letters, December 2010, Elsevier

    Professor Yasuteru Shigeta

  340. Universal guiding principle for the fabrication of highly scalable MONOS-type memory -atomistic recipes based on designing interface oxygen chemical potential-

    Article • December 2010, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Yasuteru Shigeta

  341. Guiding principles for charge trap memories -A theoretical approach-

    Article • November 2010, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Yasuteru Shigeta

  342. Importance of electronic state of two-dimensional electron gas for electron injection process in nano-electronic devices

    Article • Physica E Low-dimensional Systems and Nanostructures, September 2010, Elsevier

    Professor Yasuteru Shigeta

  343. Possibility of multi-conformational structure of mismatch DNA nucleobase in the presence of silver(I) ions

    Article • Chemical Physics Letters, July 2010, Elsevier

    Professor Yasuteru Shigeta, Hideaki Miyachi

  344. Energy Compensation Mechanism for Charge-Separated Protonation States in Aspartate−Histidine Amino Acid Residue Pairs

    Article • The Journal of Physical Chemistry, May 2010, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  345. Sequence-dependent proton-transfer reaction in stacked GC pair III: The influence of proton transfer to conductivity

    Article • International Journal of Quantum Chemistry, May 2010, Wiley

    Professor Yasuteru Shigeta

  346. Anomalous temperature dependence of electron tunneling between a two-dimensional electron gas and Si dots

    Article • Physica E Low-dimensional Systems and Nanostructures, February 2010, Elsevier

    Professor Yasuteru Shigeta

  347. Temperature Dependence of Electron Tunneling between Two Dimensional Electron Gas and Si Quantum Dots

    Article • Japanese Journal of Applied Physics, January 2010, Japan Society of Applied Physics

    Professor Yasuteru Shigeta

  348. Effects of mercury(ii) on structural properties, electronic structure and UV absorption spectra of a duplex containing thymine–mercury(ii)–thymine nucleobase pairs

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Toru Matsui, Professor Yasuteru Shigeta, Hideaki Miyachi

  349. Electron Tunneling Between Si Quantum Dots and Two Dimensional Electron Gas under Optical Excitation at Low Temperatures

    Article • January 2010, The Electrochemical Society

    Professor Yasuteru Shigeta

  350. 3P034 First-principles Studies of Relationship between Proton Behaviour and Physiological Environments in Proteins(Protein: Structure & Function,The 48th Annual Meeting of the Biophysical Society of Japan)

    Article • Seibutsu Butsuri, January 2010, Biophysical Society of Japan

    Professor Yasuteru Shigeta

  351. 1P042 Molecular dynamics studies on Mutational structures of a Nylon-6 Byproduct-degrading Enzyme(Protein:Structure & Function,The 48th Annual Meeting of the Biophysical Society of Japan)

    Article • Seibutsu Butsuri, January 2010, Biophysical Society of Japan

    Professor Yasuteru Shigeta

  352. Molecular Theory Including Quantum Effects and Thermal Fluctuations

    Article • Bulletin of the Chemical Society of Japan, November 2009, The Chemical Society of Japan

    Professor Yasuteru Shigeta

  353. Theoretical Studies on Sulfur and Metal Cation (Cu(II), Ni(II), Pd(II), and Pt(II))-Containing Artificial DNA

    Article • The Journal of Physical Chemistry, August 2009, American Chemical Society (ACS)

    Professor Yasuteru Shigeta, Hideaki Miyachi

  354. Sequence-dependent proton-transfer reaction in stacked GC pair II: The origin of stabilities of proton-transfer products

    Article • Chemical Physics Letters, August 2009, Elsevier

    Professor Yasuteru Shigeta

  355. Theoretical studies on magnetic interactions between Cu(II) ions in hydroxypyridone nucleobases

    Article • Polyhedron, June 2009, Elsevier

    Professor Yasuteru Shigeta, Hideaki Miyachi

  356. Theoretical studies on magnetic interactions between Cu(II) ions in salen nucleobases

    Article • Polyhedron, June 2009, Elsevier

    Professor Yasuteru Shigeta, Hideaki Miyachi

  357. Quantum Theory in Terms of Cumulant Variables

    Article • January 2009, Springer Science + Business Media

    Professor Yasuteru Shigeta, Hideaki Miyachi

  358. Sequence dependent proton-transfer reaction in stacked GC pair I: The possibility of proton-transfer reactions

    Article • International Journal of Quantum Chemistry, January 2009, Wiley

    Professor Yasuteru Shigeta

  359. Physics of Nano-contact between Si Quantum Dots and Inversion Layer

    Article • January 2009, The Electrochemical Society

    Professor Yasuteru Shigeta

  360. Effects of Hydrogen-Bonding Environments on Protonation States around the Entrance of Proton Transfer Pathways in Cytochrome c Oxidase

    Article • January 2009, American Institute of Physics

    Professor Yasuteru Shigeta

  361. Structural Origin of Copper Ion Containing Artificial DNA: A Density Functional Study

    Article • The Journal of Physical Chemistry, December 2008, American Chemical Society (ACS)

    Professor Yasuteru Shigeta, Hideaki Miyachi

  362. Correlation functions in quantized Hamilton dynamics and quantal cumulant dynamics

    Article • The Journal of Chemical Physics, October 2008, American Institute of Physics

    Professor Yasuteru Shigeta

  363. Dynamic Quantum Isotope Effects on Multiple Proton-Transfer Reactions

    Article • Bulletin of the Chemical Society of Japan, October 2008, Oxford University Press (OUP)

    Professor Yasuteru Shigeta, Hideaki Miyachi

  364. Quantal cumulant dynamics III: A quantum confinement under a magnetic field

    Article • Chemical Physics Letters, August 2008, Elsevier

    Professor Yasuteru Shigeta

  365. Distribution function in quantal cumulant dynamics

    Article • The Journal of Chemical Physics, April 2008, American Institute of Physics

    Professor Yasuteru Shigeta

  366. Single-Reference Methods for Excited States in Molecules and Polymers

    Article • January 2008, Springer Science + Business Media

    Professor Yasuteru Shigeta

  367. Quantal Cumulant Dynamics for Dissipative Systems

    Article • January 2008, American Institute of Physics

    Professor Yasuteru Shigeta

  368. Quantal cumulant dynamics II: An efficient time-reversible integrator

    Article • Chemical Physics Letters, August 2007, Elsevier

    Professor Yasuteru Shigeta, Hideaki Miyachi

  369. Multiple Proton-Transfer Reactions in DNA Base Pairs by Coordination of Pt Complex

    Article • The Journal of Physical Chemistry, February 2007, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  370. Quantal Cumulant Dynamics for Dissipative Systems

    Article • January 2007, American Institute of Physics

    Professor Yasuteru Shigeta

  371. Quantal cumulant dynamics: General theory

    Article • The Journal of Chemical Physics, December 2006, American Institute of Physics

    Professor Yasuteru Shigeta, Hideaki Miyachi

  372. Real time mixed quantum-classical dynamics with ab initio quartic force field: Application to molecular vibrational frequency analysis

    Article • Chemical Physics Letters, December 2006, Elsevier

    Professor Yasuteru Shigeta, Hideaki Miyachi

  373. Influence of Pt complex binding on the guanine–cytosine pair: A theoretical study

    Article • Chemical Physics Letters, June 2006, Elsevier

    Professor Yasuteru Shigeta

  374. Unidirectional Electronic Ring Current Driven by a Few Cycle Circularly Polarized Laser Pulse:  Quantum Model Simulations for Mg−Porphyrin

    Article • Journal of the American Chemical Society, May 2006, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  375. Exact-exchange time-dependent density-functional theory with the frequency-dependent kernel

    Article • Physical Review A, January 2006, American Physical Society (APS)

    Professor Yasuteru Shigeta

  376. Dynamic charge fluctuation of endohedral fullerene with coencapsulated Be atom and H2

    Article • The Journal of Chemical Physics, October 2005, American Institute of Physics

    Professor Yasuteru Shigeta

  377. Theoretical Study of the Mechanism of Hydrogenation of Side-On Coordinated Dinitrogen Activated by Zr Binuclear Complexes ([(η5-C5Me4H)2Zr]2(μ2,η2,η2-N2))

    Article • The Journal of Physical Chemistry A, October 2005, American Chemical Society (ACS)

    Professor Yasuteru Shigeta, Hideaki Miyachi

  378. Optimized effective potential method at finite temperature: An application to superconductivity

    Article • International Journal of Quantum Chemistry, January 2005, Wiley

    Professor Yasuteru Shigeta

  379. Search for the ground states of Ising spin clusters by using the genetic algorithms

    Article • International Journal of Quantum Chemistry, January 2005, Wiley

    Professor Yasuteru Shigeta

  380. Internal Motion of Confined Molecules in Fullerene

    Article • January 2004, American Institute of Physics

    Professor Yasuteru Shigeta

  381. A QM/MM molecular dynamics study of a dynamical change in effective charge on Be atom in (Be+nH2)@C60

    Article • Synthetic Metals, April 2003, Elsevier

    Professor Yasuteru Shigeta

  382. Hybrid QM/MM studies on energetics of malonaldehyde in condensed phase

    Article • International Journal of Quantum Chemistry, January 2003, Wiley

    Professor Yasuteru Shigeta

  383. Models for double proton and electron transfer reactions: analyses by means of quantum dynamics

    Article • Journal of Molecular Structure, September 2002, Elsevier

    Professor Yasuteru Shigeta

  384. A theoretical study on conductivity of model polymer including DNA base pairs

    Article • Synthetic Metals, March 2001, Elsevier

    Professor Yasuteru Shigeta

  385. Theoretical study on triplet superconducting phase and other phases in hole-doped ferromagnetic systems

    Article • Synthetic Metals, March 2001, Elsevier

    Professor Yasuteru Shigeta

  386. Quantum spin dynamics in solution applicable to quantum computing

    Article • Journal of Molecular Liquids, February 2001, Elsevier

    Professor Yasuteru Shigeta, Professor Kenichi Kinugawa

  387. Theoretical studies on the proton and electron transfer (PET) in a pseudo one-dimensional hydrogen bonded network system

    Article • Journal of Molecular Liquids, February 2001, Elsevier

    Professor Yasuteru Shigeta

  388. Calculation of quasiparticle energy of molecular systems by the GW method

    Article • International Journal of Quantum Chemistry, January 2001, Wiley

    Professor Yasuteru Shigeta

  389. Electron propagator calculations with Kohn-Sham reference states

    Article • International Journal of Quantum Chemistry, January 2001, Wiley

    Professor Yasuteru Shigeta

  390. Electronic structure calculation by monte carlo diagonalization method

    Article • International Journal of Quantum Chemistry, January 2001, Wiley

    Professor Yasuteru Shigeta

  391. Generalized spin orbital GW theory for spin-frustrated and spin-degenerate systems

    Article • International Journal of Quantum Chemistry, January 2001, Wiley

    Professor Yasuteru Shigeta

  392. Generalized spin orbital calculations of spin-frustrated molecules

    Article • International Journal of Quantum Chemistry, January 2001, Wiley

    Professor Yasuteru Shigeta

  393. Improvement of the hybrid density functional method from the viewpoint of effective exchange integrals

    Article • International Journal of Quantum Chemistry, January 2001, Wiley

    Professor Yasuteru Shigeta

  394. Non-born-oppenheimer density functional theory for excited states by using green's function techniques

    Article • International Journal of Quantum Chemistry, January 2001, Wiley

    Professor Yasuteru Shigeta

  395. Noncollinear spin density functional theory for spin-frustrated and spin-degenerate systems

    Article • International Journal of Quantum Chemistry, January 2001, Wiley

    Professor Yasuteru Shigeta

  396. Theoretical studies on anomalous phases of photodoped systems in two-band model

    Article • The Journal of Chemical Physics, December 2000, American Institute of Physics

    Professor Yasuteru Shigeta

  397. Exciton Condensate in Model Dendrimers

    Article • Molecular Crystals and Liquid Crystals Science and Technology Section A Molecular Crystals and Liquid Crystals, May 2000, Taylor & Francis

    Professor Yasuteru Shigeta

  398. Theoretical Studies on Quantum Tunneling of Spins in Cluster of Clusters

    Article • Molecular Crystals and Liquid Crystals Science and Technology Section A Molecular Crystals and Liquid Crystals, May 2000, Taylor & Francis

    Professor Yasuteru Shigeta

  399. Ab initio computations of effective exchange integrals for H–H, H–He–H and Mn2O2 complex: comparison of broken-symmetry approaches

    Article • Chemical Physics Letters, March 2000, Elsevier

    Professor Yasuteru Shigeta

  400. Quantum Spin Dynamics by Path Integral Centroid Molecular Dynamics Method

    Article • Progress of Theoretical Physics Supplement, January 2000, Oxford University Press (OUP)

    Professor Yasuteru Shigeta, Professor Kenichi Kinugawa

  401. Theoretical studies on superconducting and other phases: Triplet superconductivity, ferromagnetism, and ferromagnetic metal

    Article • International Journal of Quantum Chemistry, January 2000, Wiley

    Professor Yasuteru Shigeta

  402. Theoretical studies on superconducting and other phases: Triplet superconductivity, ferromagnetism, and ferromagnetic metal

    Article • International Journal of Quantum Chemistry, January 2000, Wiley

    Professor Yasuteru Shigeta

  403. Theoretical studies on magnetic behavior in clusters by the genetic algorithms

    Article • International Journal of Quantum Chemistry, January 2000, Wiley

    Professor Yasuteru Shigeta

  404. A formulation and numerical approach to molecular systems by the Green function method without the Born–Oppenheimer approximation

    Article • The Journal of Chemical Physics, October 1999, American Institute of Physics

    Professor Yasuteru Shigeta

  405. Theoretical studies of magnetization by ab initio path integral method

    Article • Synthetic Metals, June 1999, Elsevier

    Professor Yasuteru Shigeta

  406. Theoretical studies on anomalous phases in model plane systems of libeh3

    Article • Synthetic Metals, June 1999, Elsevier

    Professor Yasuteru Shigeta

  407. Quantum Phase Dynamics of Interaction between Photon Field and Magnetic System: Effects of Magnetic Quantum Tunnelling

    Article • Optical Review, May 1999, Springer Science + Business Media

    Professor Yasuteru Shigeta

  408. Theoretical study on polarizability of ethylene by path integral method

    Article • Synthetic Metals, May 1999, Elsevier

    Professor Yasuteru Shigeta

  409. Theoretical studies on anomalous phases in molecular systems with external field: Possibility of photo-induced superconductivity

    Article • International Journal of Quantum Chemistry, January 1999, Wiley

    Professor Yasuteru Shigeta

  410. Possibility of charge-mediated superconductors in the intermediate region of metal-insulator transitions

    Article • International Journal of Quantum Chemistry, January 1998, Wiley

    Professor Yasuteru Shigeta

  411. Possibility of charge‐mediated superconductors in the intermediate region of metal–insulator transitions

    Article • International Journal of Quantum Chemistry, January 1998, Wiley

    Professor Yasuteru Shigeta

  412. Path integral method by means of generalized coherent states and its numerical approach to molecular systems. I. Ensemble average of total energy

    Article • The Journal of Chemical Physics, October 1997, American Institute of Physics

    Professor Yasuteru Shigeta

  413. Article • American Chemical Society (ACS)

    Professor Yasuteru Shigeta