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Journal of Computational Chemistry|December 4, 2003
Conformation-dependent intermolecular interaction energies of the triphosphate anion with divalent metal cations. Application to the ATP-binding site of a binuclear bacterial enzyme. A parallel quantum chemical and polarizable molecular mechanics investigationNohad Gresh, Gen-Bin ShiJournal of Computational Chemistry|December 4, 2003
Converging free energy estimates: MM-PB(GB)SA studies on the protein-protein complex Ras-RafHolger Gohlke, David A CaseJournal of Computational Chemistry|December 4, 2003
Density functional investigation of reaction of borohydride cation BH2+ with propyleneZheng-Wang Qu, Hui Zhu, Ze-Sheng Li, et al.Journal of Computational Chemistry|April 30, 2003
A computational study of conformational interconversions in 1,4-dithiacyclohexane (1,4-dithiane)Fillmore Freeman, Elika DerekJournal of Computational Chemistry|April 30, 2003
Theoretical studies on the gas-phase pyrolysis of 2-phenoxycarboxylic acids: an ONIOM approachYing Xue, Chun Ho Kang, Chan Kyung Kim, et al.Journal of Computational Chemistry|November 25, 2003
CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulationsSandeep Patel, Charles L BrooksJournal of Computational Chemistry|November 25, 2003
Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methodsNandou Lu, David A Kofke, Thomas B WoolfJournal of Computational Chemistry|November 25, 2003
DFT-GIAO calculations of 19F NMR chemical shifts for perfluoro compoundsHaruhiko Fukaya, Taizo OnoJournal of Computational Chemistry|November 25, 2003
Testing electronic structure methods for describing intermolecular H...H interactions in supramolecular chemistryRicard Casadesús, Miquel Moreno, Angels González-Lafont, et al.Journal of Computational Chemistry|December 30, 2003
New developments in the symmetry-adapted algorithm of the Polarizable Continuum ModelLuca Frediani, Roberto Cammi, Christian S Pomelli, et al.Pageof 598