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Journal of Molecular Modeling|April 28, 2011
Brønsted-Evans-Polanyi relationships for C-C bond forming and C-C bond breaking reactions in thiamine-catalyzed decarboxylation of 2-keto acids using density functional theoryRajeev Surendran Assary, Linda J Broadbelt, Larry A CurtissJournal of Molecular Modeling|April 28, 2011
Tetrahydroisoquinolines acting as dopaminergic ligands. A molecular modeling study using MD simulations and QM calculationsSebastián Andujar, Fernando Suvire, Inmaculada Berenguer, et al.Journal of Molecular Modeling|April 28, 2011
Gas adsorption on the Zn-, Pd- and Os-doped armchair (5,5) single-walled carbon nanotubesChanukorn Tabtimsai, Somchai Keawwangchai, Banchob Wanno, et al.Journal of Molecular Modeling|April 28, 2011
Identification of novel, less toxic PTP-LAR inhibitors using in silico strategies: pharmacophore modeling, SADMET-based virtual screening and dockingDara Ajay, M Elizabeth SobhiaJournal of Molecular Modeling|June 1, 2011
The role of CS₂ in CS₂/NMP mixed solvent in weakening the hydrogen bond of OH-N in coal: a DFT investigationBaojun Wang, Liping Wang, Riguang Zhang, et al.Journal of Molecular Modeling|June 15, 2011
Improving the desolvation penalty in empirical protein pKa modelingMats H M OlssonJournal of Molecular Modeling|May 13, 2011
CYP isoform specificity toward drug metabolism: analysis using common feature hypothesisM Ramesh, Prasad V BharatamJournal of Molecular Modeling|May 13, 2011
Signal mass and Ca²⁺ kinetics in local calcium events: a modeling studyIrina Baran, Constanta Ganea, Raluca Ungureanu, et al.Journal of Molecular Modeling|May 13, 2011
Ab initio parameterization of YFF1, a universal force field for drug-design applicationsOlexandr Ya Yakovenko, Yvonne Y Li, Alexander A Oliferenko, et al.Journal of Molecular Modeling|May 17, 2011
Theoretical study of the hydroboration reaction of cyclopropane with boraneSatya Prakash Singh, Pompozhi Protasis ThankachanPageof 699