All Stories

  1. Mechanical coupling in the nitrogenase complex
  2. HIV-1 Integrase Binding to its Cellular Partners: A Perspective from Computational Biology
  3. Substrate Channel in Nitrogenase Revealed by a Molecular Dynamics Approach
  4. Iron Complexes for the Electrocatalytic Oxidation of Hydrogen: Tuning Primary and Secondary Coordination Spheres
  5. Enzyme Design from the Bottom Up: An Active Nickel Electrocatalyst with a Structured Peptide Outer Coordination Sphere
  6. Controlling proton movement: electrocatalytic oxidation of hydrogen by a nickel(ii) complex containing proton relays in the second and outer coordination spheres
  7. Mechanistic insights into hydride transfer for catalytic hydrogenation of CO2 with cobalt complexes
  8. Molecular dynamics study of the proposed proton transport pathways in [FeFe]-hydrogenase
  9. Computing Free Energy Landscapes: Application to Ni-based Electrocatalysts with Pendant Amines for H2 Production and Oxidation
  10. Conformational Dynamics and Proton Relay Positioning in Nickel Catalysts for Hydrogen Production and Oxidation
  11. Hydrogen Production Using Nickel Electrocatalysts with Pendant Amines: Ligand Effects on Rates and Overpotentials
  12. Evaluation of the Role of Water in the H2 Bond Formation by Ni(II)-Based Electrocatalysts
  13. High Catalytic Rates for Hydrogen Production Using Nickel Electrocatalysts with Seven-Membered Cyclic Diphosphine Ligands Containing One Pendant Amine
  14. Cover Picture: The Role of a Dipeptide Outer‐Coordination Sphere on H2‐Production Catalysts: Influence on Catalytic Rates and Electron Transfer (Chem. Eur. J. 6/2013)
  15. Bio-Inspired Molecular Catalysts for Hydrogen Oxidation and Hydrogen Production
  16. The Role of a Dipeptide Outer‐Coordination Sphere on H2‐Production Catalysts: Influence on Catalytic Rates and Electron Transfer
  17. Proton Delivery and Removal in [Ni(PR2NR′2)2]2+ Hydrogen Production and Oxidation Catalysts
  18. Incorporating Amino Acid Esters into Catalysts for Hydrogen Oxidation: Steric and Electronic Effects and the Role of Water as a Base
  19. A Computational Model for Protein Ionization by Electrospray Based on Gas-Phase Basicity
  20. Role of the Subunit Interactions in the Conformational Transitions in Adult Human Hemoglobin: An Explicit Solvent Molecular Dynamics Study
  21. Inside Cover: The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes (Chem. Eur. J. 21/2012)
  22. The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes
  23. Insights on the acetylated NF‐κB transcription factor complex with DNA from molecular dynamics simulations
  24. Distant protonated pyridine groups in water-soluble iron porphyrin electrocatalysts promote selective oxygen reduction to water
  25. Stabilization of Nickel Complexes with Ni0···H–N Bonding Interactions Using Sterically Demanding Cyclic Diphosphine Ligands
  26. Comprehensive Thermodynamics of Nickel Hydride Bis(Diphosphine) Complexes: A Predictive Model through Computations
  27. Moving Protons with Pendant Amines: Proton Mobility in a Nickel Catalyst for Oxidation of Hydrogen
  28. Comment on “New Insights in the Electrocatalytic Proton Reduction and Hydrogen Oxidation by Bioinspired Catalysts: A DFT Investigation”
  29. Incorporating Peptides in the Outer-Coordination Sphere of Bioinspired Electrocatalysts for Hydrogen Production
  30. Homogeneous Ni Catalysts for H2 Oxidation and Production: An Assessment of Theoretical Methods, from Density Functional Theory to Post Hartree−Fock Correlated Wave-Function Theory
  31. Molecular Dynamics in Physiological Solutions: Force Fields, Alkali Metal Ions, and Ionic Strength
  32. On the Zwitterionic Nature of Gas-Phase Peptides and Protein Ions
  33. Hydrogen oxidation catalysis by a nickel diphosphine complex with pendant tert-butyl amines
  34. On the Domain of Applicability of Currently used Force Fields for the Calculation of the Activity of Alkali Ions at Physiological Ionic Strength
  35. Changes in non-core regions stabilise plastocyanin from the thermophilic cyanobacterium Phormidium laminosum
  36. Ab Initio Raman Spectra of β-Lactamase Inhibitor Intermediates Bound to E166A SHV β-Lactamase
  37. Multi-scale modeling of HIV-1 proteins
  38. Large-Scale Motions and Electrostatic Properties of Furin and HIV-1 Protease
  39. Investigating biological systems using first principles Car–Parrinello molecular dynamics simulations
  40. Calculation of Redox Properties:  Understanding Short- and Long-Range Effects in Rubredoxin
  41. The Potential Distribution Theorem and Models of Molecular Solutions. By Thomas L. Beck, Michael E. Paulaitis and Lawrence R. Pratt.
  42. Structure and Raman Spectrum of Clavulanic Acid in Aqueous Solution
  43. Mechanical Stabilization Effect of Water on a Membrane-like System
  44. Triggering dynamics of the high-pressure benzene amorphization
  45. Polarization effects and charge transfer in the KcsA potassium channel
  46. A novel parametrization scheme for classical and quantum mechanical simulations of large, floppy molecular systems
  47. Convergent Dynamics in the Protease Enzymatic Superfamily
  48. DFT modeling of biological systems
  49. Relative pKa Values from First-Principles Molecular Dynamics:  The Case of Histidine Deprotonation
  50. Structure and Bonding in Monomeric Iron(III) Complexes with Terminal Oxo and Hydroxo Ligands
  51. Structure and Function of Vanadium Haloperoxidases
  52. Solute–Solvent Charge Transfer in Aqueous Solution
  53. A Proficient Enzyme:  Insights on the Mechanism of Orotidine Monophosphate Decarboxylase from Computer Simulations
  54. On the Quantum Nature of an Excess Proton in Liquid Hydrogen Fluoride
  55. Formamide Hydrolysis Investigated by Multiple-Steering ab Initio Molecular Dynamics
  56. Intramolecular solvation effects in the SN2 reaction Cl−+Cl(CH2)nCN
  57. Nuclear Quantum Effects and Hydrogen Bonding in Liquids
  58. Car–Parrinello molecular dynamics on the SN2 reaction Cl−+CH3Br in water
  59. Application of Density Functional Theory Based Car—Parrinello Simulations to the Study of Catalytic Processes
  60. Hydrocarbon Reactivity in the Superacid SbF5/HF:  an ab Initio Molecular Dynamics Study
  61. Thermal effects on the Cl−+ClCH2CN reaction by Car-Parrinello molecular dynamics
  62. Structure of the strongly associated liquid antimony pentafluoride: An ab initio molecular dynamics study
  63. An ab initio study of water molecules in the bromide ion solvation shell
  64. Dynamics of Water Molecules in the Br- Solvation Shell:  An ab Initio Molecular Dynamics Study
  65. Ab Initio Molecular Dynamics Investigation of the Formyl Cation in the Superacid SbF5/HF
  66. Microsolvation effect on chemical reactivity: The case of the Cl−+CH3Br SN2 reaction
  67. Car–Parrinello molecular dynamics of the SN2 reaction Cl– + Cl2CH2
  68. Ab- initio molecular dynamics study of the SN2 reaction Cl- + ClCH2CN
  69. An ab initio molecular dynamics study of the SN2 reaction Cl−+CH3Br→CH3Cl+Br−
  70. Pressure-Induced Frustration and Disorder in Mg ( OH ) 2 and Ca ( OH ) 2
  71. Intermolecular interactions in the N2-N2 dimer
  72. Intermolecular interactions in the N2-N2dimer
  73. A molecular dynamics simulation of the vibrational properties of the Ar1−x(N2)x crystal
  74. Orientational ordering in the mixed crystal Ar1−x(N2)x: A molecular dynamics study