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Journal of Computational Chemistry|December 21, 2005
Parallel coupled perturbed CASSCF equations and analytic CASSCF second derivativesTimothy J Dudley, Ryan M Olson, Michael W Schmidt, et al.Journal of Computational Chemistry|October 23, 2009
In silico prediction and screening of gamma-secretase inhibitors by molecular descriptors and machine learning methodsXue-Gang Yang, Wei Lv, Yu-Zong Chen, et al.Journal of Computational Chemistry|October 23, 2009
Temperature dependence of structure and dynamics of the hydrated Ca2+ ion according to ab initio quantum mechanical charge field and classical molecular dynamicsLen Herald V Lim, Andreas B Pribil, Andreas E Ellmerer, et al.Journal of Computational Chemistry|October 29, 2009
Computational design of protein-ligand binding: modifying the specificity of asparaginyl-tRNA synthetaseAnne Lopes, Marcel Schmidt Am Busch, Thomas SimonsonJournal of Computational Chemistry|October 29, 2009
Computational screening of biomolecular adsorption and self-assembly on nanoscale surfacesHendrik HeinzJournal of Computational Chemistry|November 19, 2009
Bonding, aromaticity, and structure of trigonal dianion metal clustersSantanab Giri, Debesh Ranjan Roy, Soma Duley, et al.Journal of Computational Chemistry|December 3, 2005
Monte Carlo simulations of biomolecules: The MC module in CHARMMJie Hu, Ao Ma, Aaron R DinnerJournal of Computational Chemistry|November 3, 2009
MDLab: a molecular dynamics simulation prototyping environmentTrevor Cickovski, Santanu Chatterjee, Jacob Wenger, et al.Journal of Computational Chemistry|November 3, 2009
Generation and characterization of low-energy structures in atomic clustersJ M C Marques, A A C C Pais, P E AbreuJournal of Computational Chemistry|November 3, 2009
How dependent are molecular and atomic properties on the electronic structure method? Comparison of Hartree-Fock, DFT, and MP2 on a biologically relevant set of moleculesChérif F MattaPageof 593