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Journal of Computational Chemistry|April 15, 2003
Polarized basis sets of Slater-type orbitals: H to Ne atomsI Ema, J M García De La Vega, G Ramírez, et al.Journal of Computational Chemistry|April 30, 2003
Rigid-body dynamics in the isothermal-isobaric ensemble: a test on the accuracy and computational efficiencyWataru Shinoda, Masuhiro MikamiJournal of Computational Chemistry|April 30, 2003
The structure and stability of Si60 and Ge60 cages: a computational studyZhongfang Chen, Haijun Jiao, Gotthard Seifert, et al.Journal of Computational Chemistry|April 30, 2003
On the transferability of hydration-parametrized continuum electrostatics models to solvated binding calculationsKathryn N Rankin, Traian Sulea, Enrico O PurisimaJournal of Computational Chemistry|April 1, 2003
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation modelMaurizio Cossi, Nadia Rega, Giovanni Scalmani, et al.Journal of Computational Chemistry|April 1, 2003
Dependence of the rate constants on the treatment of internal rotation modes: the reaction OH + CH3SH --> CH3S + H2O as an exampleLaura Masgrau, Angels González-Lafont, José M LluchJournal of Computational Chemistry|April 1, 2003
Thermally induced phase transition in helical comblike poly(beta-peptide)s: an atomistic simulationDavid Zanuy, Carlos Alemán, Manuel Laso, et al.Journal of Computational Chemistry|April 1, 2003
Free energy perturbation and molecular dynamics calculations of copper binding to azurinMatteo Pappalardo, Danilo Milardi, Domenico M Grasso, et al.Journal of Computational Chemistry|October 24, 2002
Theoretical study of sheets formed by beta-peptidesJin-Qiu Lin, Shi-Wei Luo, Yun-Dong WuJournal of Computational Chemistry|October 24, 2002
Enhanced docking with the mining minima optimizer: acceleration and side-chain flexibilityVisvaldas Kairys, Michael K GilsonPageof 598