Journal of molecular modeling

(ISSN: 1610-2940, 0948-5023)

Table of Contents

2015 - 21 (1)

  • Direct and solvent-assisted keto-enol tautomerism and hydrogen-bonding interactions in 4-(m-chlorobenzylamino)-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one: a quantum-chemical study. 
  • A single theoretical descriptor for the bond-dissociation energy of substituted phenols. 
  • Theoretical study of the reaction mechanism of CH₃NO₂ with NO₂, NO and CO: the bimolecular reactions that cannot be ignored. 
  • Nitro and dinitroamino N-oxides of octaazaanthracene as high energy materials. 
  • Modeling the antiferromagnetic MnIIMnII system within the protein phosphatase-5 catalytic site. 
  • Computational studies of water and carbon dioxide interactions with cellobiose. 
  • Hydrogen bridges of polycyclic aromatic systems with O-H···O bonds--a gas-phase vs. solid-state Car-Parrinello study. 
  • Computer simulation study of the intermolecular structure of phosphoric acid-N,N-dimethylformamide mixtures. 
  • Charge transfer complexes of fullerene[60] with porphyrins as molecular rectifiers. A theoretical study. 
  • Molecular dynamics study on the tensile deformation of cross-linking epoxy resin. 
  • Molecular dynamics simulation of melting and crystallization processes of polyethylene clusters confined in armchair single-walled carbon nanotubes. 
  • Quantum chemical studies on nanostructures of the hydrated methylimidazolium-based ionic liquids. 
  • Theoretical studies of the nitrogen containing compounds adsorption behavior on Na(I)Y and rare earth exchanged RE(III)Y zeolites. 
  • A mixed basis with off-center Gaussian functions for the calculation of the potential energy surfaces for π-stacking interactions: dimers of benzene and planar C₆. 
  • Effect of water in amorphous polyvinyl formal: insights from molecular dynamics simulation. 
  • Theoretical study of the dimerization of aqueous beryllium cations. 
  • Binuclear cyclopentadienylrhenium hydride chemistry: terminal versus bridging hydride and cyclopentadienyl ligands. 
  • Targeting a cluster of arginine residues of neuraminidase to avoid oseltamivir resistance in influenza A (H1N1): a theoretical study. 
  • An approach to creating a more realistic working model from a protein data bank entry. 

Journal Information