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Journal of Computational Chemistry|December 8, 2004
DommiMOE: an implementation of ligand field molecular mechanics in the molecular operating environmentRobert J Deeth, Natalie Fey, Benjamin Williams-HubbardJournal of Computational Chemistry|April 21, 2005
Hydration process as an activation of trans- and cisplatin complexes in anticancer treatment. DFT and ab initio computational study of thermodynamic and kinetic parametersJaroslav V Burda, Michal Zeizinger, Jerzy LeszczynskiJournal of Computational Chemistry|April 21, 2005
Importance of accurate charges in molecular docking: quantum mechanical/molecular mechanical (QM/MM) approachArt E Cho, Victor Guallar, Bruce J Berne, et al.Journal of Computational Chemistry|January 15, 2005
Vibrational computations beyond the harmonic approximation: performances of the B3LYP density functional for semirigid moleculesPhilippe Carbonniere, Tecla Lucca, Claude Pouchan, et al.Journal of Computational Chemistry|February 3, 2005
Short-time Fourier transform analysis of ab initio molecular dynamics simulation: collision reaction between CN and C4H6Mari Tamaoki, Yusuke Yamauchi, Hiromi NakaiJournal of Computational Chemistry|March 8, 2005
Estimation of the absolute internal-rotation entropy of molecules with two torsional degrees of freedom from stochastic simulationsEva Darian, Vladimir Hnizdo, Adam Fedorowicz, et al.Journal of Computational Chemistry|February 4, 2005
Maximal probability domains in linear moleculesA Gallegos, R Carbó-Dorca, F Lodier, et al.Journal of Computational Chemistry|April 7, 2004
Efficient solution technique for solving the Poisson-Boltzmann equationAbdallah Sayyed-Ahmad, Kagan Tuncay, Peter J OrtolevaJournal of Computational Chemistry|April 7, 2004
Diffusion-collision model algorithms for protein folding kineticsZlatko Vasilkoski, David L WeaverJournal of Computational Chemistry|February 24, 2004
Stochastic search for isomers on a quantum mechanical surfaceMartin SaundersPageof 594