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Journal of Computational Chemistry|May 22, 2003
A density functional study of the hydrogen-bond network within the HIV-1 protease catalytic site cleftS Sirois, E I Proynov, J-F Truchon, et al.Journal of Computational Chemistry|May 22, 2003
Hydrogen bonding in diols and binary diol-water systems investigated using DFT methods. II. Calculated infrared OH-stretch frequencies, force constants, and NMR chemical shifts correlate with hydrogen bond geometry and electron density topology. A reevaluation of geometrical criteria for hydrogen bondingRoger A KleinJournal of Computational Chemistry|March 13, 2003
Comparison of various implicit solvent models in molecular dynamics simulations of immunoglobulin G light chain dimerMarcin KrólJournal of Computational Chemistry|March 13, 2003
Development of hardware accelerator for molecular dynamics simulations: a computation board that calculates nonbonded interactions in cooperation with fast multipole methodTakashi Amisaki, Shinjiro Toyoda, Hiroh Miyagawa, et al.Journal of Computational Chemistry|March 13, 2003
Theoretical study concerning the reactivity of imine derivatives of polycyclic aromatic hydrocarbonsGabriela L BoroskyJournal of Computational Chemistry|December 24, 2002
Hybrid QM/MM molecular dynamics simulations for an ionic SN2 reaction in the supercritical water: OH- + CH3Cl --> CH3OH + Cl-Takumi Hori, Hideaki Takahashi, Tomoshige NittaJournal of Computational Chemistry|December 24, 2002
Exact rotamer optimization for protein designD Benjamin Gordon, Geoffrey K Hom, Stephen L Mayo, et al.Journal of Computational Chemistry|June 24, 2003
Toward direct determination of conformations of protein building units from multidimensional NMR experiments. V. NMR chemical shielding analysis of N-formyl-serinamide, a model for polar side-chain containing peptidesAndrás Perczel, Anna K Füzéry, Attila G CsászárJournal of Computational Chemistry|June 24, 2003
Assessment of the OLYP and O3LYP density functionals for first-row transition metalsJon Baker, Peter PulayJournal of Computational Chemistry|June 24, 2003
A computational study of the LiH dimerSean A C McDowellPageof 598