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Journal of Computational Chemistry|December 9, 2004
Newly developed basis sets for density functional calculationsS Chiodo, N Russo, E SiciliaJournal of Computational Chemistry|December 16, 2004
Simulations of the active transport of a neutral solute based on a kinase-channel-phosphatase topologyK Fiaty, C Charcosset, B Perrin, et al.Journal of Computational Chemistry|December 29, 2004
Study of electronic spectra of free-base porphin and Mg-porphin: comprehensive comparison of variety of ab initio, DFT, and semiempirical methodsJosef Seda, Jaroslav V Burda, Jerzy LeszczynskiJournal of Computational Chemistry|October 14, 2004
Implementation and testing of stable, fast implicit solvation in molecular dynamics using the smooth-permittivity finite difference Poisson-Boltzmann methodNinad V Prabhu, Peijuan Zhu, Kim A SharpJournal of Computational Chemistry|January 11, 2005
Characterization of molecular orbitals by counting nodal regionsYasuyo Hatano, Shigeyoshi Yamamoto, Hiroshi TatewakiJournal of Computational Chemistry|January 15, 2005
A scoring function for docking ligands to low-resolution protein structuresEckart Bindewald, Jeffrey SkolnickJournal of Computational Chemistry|February 5, 2005
Improved greedy algorithm for protein structure reconstructionPierre Tuffery, Frédéric Guyon, Philippe DerreumauxJournal of Computational Chemistry|February 11, 2005
XMVB: a program for ab initio nonorthogonal valence bond computationsLingchun Song, Yirong Mo, Qianer Zhang, et al.Journal of Computational Chemistry|February 24, 2005
Computational methods for the study of enzymic reaction mechanisms III: a perturbation plus QM/MM approach for calculating relative free energies of protonationPeter L Cummins, Jill E GreadyJournal of Computational Chemistry|February 24, 2005
Electronic structure study of the initiation routes of the dimethyl sulfide oxidation by OHNúria González-García, Angels González-Lafont, José M LluchPageof 593