All Stories

  1. Perspectives on the Role of the Frontier Effective-for-Reaction Molecular Orbital (FERMO) in the Study of Chemical Reactivity: An Updated Review
  2. Current Anti-Inflammatory Therapies and the Potential of Secretory Phospholipase A2 Inhibitors in the Design of New Anti-Inflammatory Drugs: A Review of 2012 - 2018
  3. Esterase 2 as a fluorescent biosensor for the detection of organophosphorus compounds: docking and electronic insights from molecular dynamics
  4. Non-conventional compounds with potential therapeutic effects against Alzheimer’s disease
  5. Molecular modeling studies on the interactions of 7-methoxytacrine-4-pyridinealdoxime, 4-PA, 2-PAM, and obidoxime with VX-inhibited human acetylcholinesterase: a near attack conformation approach
  6. Design of inhibitors of thymidylate kinase from Variola virus as new selective drugs against smallpox: part II
  7. Insights into the Drug Repositioning Applied to the Alzheimer's Disease Treatment and Future Perspectives
  8. Oxime K033-Reactivation Activity of Cholinesterases Inhibited by Various Nerve Agents and Organophosphorus Pesticides
  9. Oxime K074 – in vitro and in silico reactivation of acetylcholinesterase inhibited by nerve agents and pesticides
  10. Asymmetric biodegradation of the nerve agents Sarin and VX by human dUTPase: Chemometrics, Molecular Docking and Hybrid QM/MM calculations
  11. Exploring EPR Parameters of 99Tc Complexes for Designing New MRI Probes: Coordination Environment, Solvent, and Thermal Effects on the Spectroscopic Properties
  12. Flagella Interacting with a Carbon Nanowire with the Variation of Time and Initial Temperature
  13. Hydrophobic Noncovalent Interactions of Inosine-Phenylalanine: A Theoretical Model for Investigating the Molecular Recognition of Nucleobases
  14. Structural, electronic and optical properties of Fe(III) complex with pyridine-2,6-dicarboxylic acid: A combined experimental and theoretical study
  15. Quantum chemical topological analysis of hydrogen bonding in HX…HX and CH3X…HX dimers (X =  Br, Cl, F)
  16. 99Tc NMR as a promising technique for structural investigation of biomolecules: theoretical studies on the solvent and thermal effects of phenylbenzothiazole complex
  17. Adsorption and desulfurization reaction mechanism of thiophene and its hydrogenated derivatives over NbC(001) and NbN(001): an ab initio DFT study
  18. Synthesis and Characterization of the New Adsorbent Material Produced from Waste Tires for the Removal of Contaminants in Aqueous Solution
  19. Chemical Warfare: Perspectives on Reactivating the Enzyme Acetylcholinesterase Inhibited by Organophosphates
  20. Ionic desorption in PMMA–gamma-Fe2O3 hybrid materials induced by fast electrons: An experimental and theoretical investigation
  21. Applications of Docking and Molecular Dynamic Studies on the Search for New Drugs Against the Biological Warfare Agents Bacillus anthracis and Yersinia pestis
  22. Employing conformational analysis in the molecular modeling of agrochemicals: insights on QSAR parameters of 2,4-D
  23. A Combined Experimental and Theoretical Study on the Formation of Crystalline Vanadium Nitride (VN) in Low Temperature through a Fully Solid-State Synthesis Route
  24. A DFT-D study of stacking interactions between substituted buckybowls with fullerenes
  25. Conformational Analysis of 1-Chloro- and 1-Bromo-2-propanol
  26. Influence of pH and of the Interactions Involved in Etheramine Removal in Kaolinite: Insights about Adsorption Mechanism
  27. Construction and assessment of reaction models between F1F0-synthase and organotin compounds: molecular docking and quantum calculations
  28. Preventing the return of smallpox: molecular modeling studies on thymidylate kinase fromVariola virus
  29. Thermodynamic framework of hydrophobic/electrostatic interactions
  30. QSAR and Docking Studies of HCV NS3 Serine Protease Inhibitors
  31. Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View
  32. Interactions of Pyrimidine Derivatives with Dihydrofolate Reductase and Thymidylate Synthase: Directions Toward Combating toxoplasmosis
  33. Construction and assessment of reaction models of Class I EPSP synthase. Part II: investigation of the EPSP ketal
  34. Reactivation steps by 2-PAM of tabun-inhibited human acetylcholinesterase: reducing the computational cost in hybrid QM/MM methods
  35. TiO2–Cu photocatalysts: a study on the long- and short-range chemical environment of the dopant
  36. Bonding, Structure, and Stability of Clusters: Some Surprising Results from an Experimental and Theoretical Investigation in Gas Phase
  37. Molecular Modeling Studies of Piperidine Derivatives as New Acetylcholinesterase Inhibitors against Neurodegenerative Diseases
  38. Molecular Dynamics of Film Formation of Metal Tetrasulfonated Phthalocyanine and Poly Amidoamine Dendrimers
  39. Cyclodextrin/silica hybrid adsorbent for removal of methylene blue in aqueous media
  40. First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans?
  41. Computer-assisted assessment of potentially useful non-peptide HIV-1 protease inhibitors
  42. F···HO intramolecular hydrogen bond as the main transmission mechanism for 1hJF,H(O) coupling constant in 2′‐fluoroflavonol
  43. Chemoinformatics: Directions Toward Combating Neglected Diseases
  44. Molecular modeling studies on nucleoside hydrolase from the biological warfare agentBrucella suis
  45. Understanding the inactivation process of organophosphorus herbicides: A DFT study of glyphosate metallic complexes with Zn2+, Ca2+, Mg2+, Cu2+, Co3+, Fe3+, Cr3+, and Al3...
  46. Adsorption of Aromatic Compounds Under Magnetic Field Influence
  47. Theoretical and infrared studies on the conformations of monofluorophenols
  48. Computational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonols
  49. A versatile low temperature solid-state synthesis of vanadium nitride (VN) via a “guanidinium-route”: experimental and theoretical studies from the key-intermediate to the final product
  50. Rational design of small modified peptides as ACE inhibitors
  51. Tratamento da água de purificação do biodiesel utilizando eletrofloculação
  52. 1hJFHcoupling in 2‐fluorophenol revisited: Is intramolecular hydrogen bond responsible for this long‐range coupling?
  53. Thermal and Solvent Effects On NMR Indirect Spin–Spin Coupling Constants of a Prototypical Chagas Disease Drug
  54. Theoretical and infrared studies on the conformational isomerism of trans-2-bromo-alkoxycyclohexanes
  55. MIA-QSPR and effect of variable selection on the modeling of kinetic parameters related to activities of modified peptides against dengue type 2
  56. Molecular Modeling Studies ofYersinia pestisDihydrofolate Reductase
  57. Alkyl Group Effect on the Conformational Isomerism of trans-2-Bromoalkoxycyclohexanes Analyzed by NMR Spectroscopy and Theoretical Calculations
  58. Docking studies and effects of syn-anti isomery of oximes derived from pyridine imidazol bicycled systems as potential human acetylcholinesterase reactivators
  59. Molecular Modeling ofMycobacterium TuberculosisdUTpase: Docking and Catalytic Mechanism Studies
  60. Targeting NMR Parameters and Dynamics of Radiosensitizers in Solution: Theoretical Studies of Prototypical Some Bioreductive Drugs
  61. Topology and dynamics of the interaction between 5-nitroimidazole radiosensitizers and duplex DNA studied by a combination of docking, molecular dynamic simulations and NMR spectroscopy
  62. Analysis of Bacillus anthracis nucleoside hydrolase via in silico docking with inhibitors and molecular dynamics simulation
  63. Thermodynamic Framework of the Interaction between Protein and Solvent Drives Protein Folding
  64. Design of New Chemotherapeutics Against the Deadly Anthrax Disease. Docking and Molecular Dynamics studies of Inhibitors Containing Pyrrolidine and Riboamidrazone Rings on Nucleoside Hydrolase fromBacillus anthracis
  65. Molecular modeling of the Toxoplasma gondii adenosine kinase inhibitors
  66. Photocatalytic Degradation of Organic Compound in Water using Synthetic Niobia: Experimental and Theoretical Studies
  67. Orbital Signatures as a Descriptor of Regioselectivity and Chemical Reactivity: The Role of the Frontier Orbitals on 1,3-Dipolar Cycloadditions
  68. Molecular aspects of the reactivation process of acetylcholinesterase inhibited by cyclosarin
  69. Nanostructured δ-FeOOH: a novel photocatalyst for water splitting
  70. Erratum: The role of the frontier orbitals in acid–base chemistry of organic amines probed by ab initio and chemometric techniques
  71. SAMTa - Uma nova proposta para análise computacional de dinâmicas moleculares
  72. Photocatalytic degradation of methylene blue by TiO2–Cu thin films: Theoretical and experimental study
  73. QSAR and docking studies of novel antileishmanial diaryl sulfides and sulfonamides
  74. Understanding the Molecular Behavior of Organotin Compounds to Design their Effective Use as Agrochemicals: Exploration via Quantum Chemistry and Experiments
  75. Description of the Acid/Base Behavior of Organic Phosphines Using ab initio and Chemometric Approaches
  76. Development of new acetylcholinesterase reactivators: Molecular modeling versus in vitro data
  77. The case of infrared carbonyl stretching intensities of 2-bromocyclohexanone: Conformational and intermolecular interaction insights
  78. Photocatalyst TiO2–Co: the effect of doping depth profile on methylene blue degradation
  79. The role of the Frontier orbitals in acid–base chemistry of organic amines probed by ab initio and chemometric techniques
  80. Development of new acetylcholinesterase reactivators: Molecular modeling versus in vitro data
  81. Molecular Modeling of Mycobacterium Tuberculosis DNA Gyrase and its Molecular Docking Study with Gatifloxacin Inhibitors
  82. New approaches to the development of anti-protozoan drug candidates: a review of patents
  83. QSAR Study of Androstenedione Analogs as Aromatase Inhibitors
  84. Understanding the substituent effect on the acidity of alcohols andpara-substituted phenols
  85. Electrical field effects on dipole moment, structure and energetic of (H2O)n (2⩽n⩽15) cluster
  86. 3D-QSAR CoMFA/CoMSIA models based on theoretical active conformers of HOE/BAY-793 analogs derived from HIV-1 protease inhibitor complexes
  87. Construction and Assessment of Reaction Models of Class I EPSP Synthase: Molecular Docking and Density Functional Theoretical Calculations
  88. Prediction of 13C chemical shifts in methoxyflavonol derivatives using MIA-QSPR
  89. Nb-doped hematites for decomposition of isopropanol: Evidence of surface reactivity by in situ CO adsorption
  90. The interaction between atoms of Au and Cu with clean Si(111) surface: A study combining synchrotron radiation grazing incidence X-ray fluorescence analysis and theoretical calculations
  91. Removal of metal ions from aqueous solution by chelating polymeric hydrogel
  92. Host–guest complexation of a nitroheterocyclic compound with cyclodextrins: a spectrofluorimetric and molecular modeling study
  93. The search for new COX-2 inhibitors: a review of 2002 – 2008 patents
  94. Analysis of Wild-Type and Gly96Ala Mutant EPSP Synthase Structures via in Silico Docking with Inhibitors and Molecular Dynamics Simulation
  95. Influence of Zn–Cd substitution: Spectroscopic and theoretical investigation of 8-hydroxyquinoline complexes
  96. Nb-containing hematites Fe2−xNbxO3: The role of Nb5+ on the reactivity in presence of the H2O2 or ultraviolet light
  97. Photocatalytic decomposition of methylene blue via Fenton mechanisms by silicon wafer doped with Au and Cu: a theoretical and experimental study
  98. The molecular basis for the behaviour of niobia species in oxidation reaction probed by theoretical calculations and experimental techniques
  99. Multimode Methods Applied on MIA Descriptors in QSAR
  100. Influence of magnetic field on physical–chemical properties of the liquid water: Insights from experimental and theoretical models
  101. Catalytic properties of goethite prepared in the presence of Nb on oxidation reactions in water: Computational and experimental studies
  102. Catalytic behavior of niobia species on oxidation reactions: insights from experimental and theoretical models
  103. Modified goethites as catalyst for oxidation of quinoline: Evidence of heterogeneous Fenton process
  104. In silico prediction of novel phosphodiesterase type-5 inhibitors derived from Sildenafil, Vardenafil and Tadalafil
  105. The role of carbonyl and thiocarbonyl groups in the conformational isomerism of haloacetones and halothioacetones
  106. Molecular modelling ofMycobacterium tuberculosisacetolactate synthase catalytic subunit and its molecular docking study with inhibitors
  107. Novel anti-HIV cyclotriazadisulfonamide derivatives as modeled by ligand- and receptor-based approaches
  109. Binding Mode Analysis of 2,4-diamino-5-methyl-5-deaza-6-substituted Pteridines withMycobacterium tuberculosisand Human Dihydrofolate Reductases
  110. Homology Modeling of Wild-type, D516V, and H526LMycobacterium TuberculosisRNA Polymerase and Their Molecular Docking Study with Inhibitors
  111. Pure niobia as catalyst for the oxidation of organic contaminants: Mechanism study via ESI-MS and theoretical calculations
  112. Targeting Inhibition of COX-2: A Review of Patents, 2002 - 2006
  113. Differential Complexation between Zn2+ and Cd2+ with Fulvic Acid: A Computational Chemistry Study
  114. Molecular dynamics of the interaction of Plasmodium falciparum and human serine hydroxymethyltransferase with 5-formyl-6-hydrofolic acid analogues: design of new potential antimalarials
  115. Reply to “Comment on the Paper ‘On the Limits of Highest-Occupied Molecular Orbital Driven Reactions:  The Frontier Effective-for-Reaction Molecular Orbital Concept'”
  116. Concerning the FERMO concept and Pearson's Hard and Soft acid-base principle
  117. Computer-Assisted Analysis of the Interactions of Macrocyclic Inhibitors with wild Type and Mutant D168A Hepatitis C Virus NS3 Serine Protease
  118. On the Limits of Highest-Occupied Molecular Orbital Driven Reactions:  The Frontier Effective-for-Reaction Molecular Orbital Concept
  119. Computational NMR Spectroscopy of Transition‐Metal/Nitroimidazole Complexes: Theoretical Investigation of Potential Radiosensitizers
  120. Thermal and solvent effects on the NMR and UV parameters of some bioreductive drugs
  121. The search for new DHFR inhibitors: a review of patents, January 2001 – February 2005
  122. Solvent effects on 13C and 15N shielding tensors of nitroimidazoles in the condensed phase: a sequential molecular dynamics/quantum mechanics study
  123. A three-dimensional structure of Plasmodium falciparum serine hydroxymethyltransferase in complex with glycine and 5-formyl-tetrahydrofolate. Homology modeling and molecular dynamics
  124. Synthesis of Guanylhydrazones under Microwave Irradiation.
  125. Synthesis of Guanylhydrazones Under Microwave Irradiation
  126. Probing NMR parameters, structure and dynamics of 5-nitroimidazole derivatives. Density functional study of prototypical radiosensitizers
  127. Interactions of 5-deazapteridine Derivatives withMycobacterium tuberculosisand with Human Dihydrofolate Reductases
  128. Solvent effects on13C and15N shielding tensors of nitroimidazoles in the condensed phase: a sequential molecular dynamics/quantum mechanics study
  129. Theoretical evaluation of adiabatic and vertical electron affinity of some radiosensitizers in solution using FEP, ab initio and DFT methods
  131. Theoretical and experimental 13C and 15N NMR investigation of guanylhydrazones in solution
  132. Influence of nonbonded interactions in the kinetics of formation of chalcogenol esters from chalcogenoacetylenes