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Journal of Computational Chemistry|June 5, 2007
New all-atom force field for molecular dynamics simulation of an AlPO(4)-34 molecular sieveMatej Praprotnik, Stanko Hocevar, Milan Hodoscek, et al.Journal of Computational Chemistry|May 2, 2007
WATGEN: an algorithm for modeling water networks at protein-protein interfacesHuynh-Hoa Bui, Alexandra J Schiewe, Ian S HaworthJournal of Computational Chemistry|May 2, 2007
Structure and bonding of Ag(I)-DNA base complexes and Ag(I)-adenine-cytosine mispairs: an ab initio studyMarko Schreiber, Leticia GonzálezJournal of Computational Chemistry|April 24, 2007
Common system setup for the entire catalytic cycle of cytochrome P450(cam) in quantum mechanical/molecular mechanical studiesJingjing Zheng, Ahmet Altun, Walter ThielJournal of Computational Chemistry|April 24, 2007
Geometry optimization using generalized, chemically meaningful constraintsPeter H M BudzelaarJournal of Computational Chemistry|April 24, 2007
Algorithm to evaluate rate constants for polyatomic chemical reactions. II. ApplicationsJavier González, Xavier Giménez, Josep Maria BofillJournal of Computational Chemistry|April 24, 2007
New parallel algorithm for MP2 energy gradient calculationsKazuya Ishimura, Peter Pulay, Shigeru NagaseJournal of Computational Chemistry|June 10, 2006
Spin states in polynuclear clusters: the [Fe2O2] core of the methane monooxygenase active siteCarmen Herrmann, Lian Yu, Markus ReiherJournal of Computational Chemistry|September 22, 2005
Framework-based design of a new all-purpose molecular simulation application: the Adun simulatorMichael A Johnston, Ignacio Fdez Galván, Jordi Villà-FreixaJournal of Computational Chemistry|October 25, 2006
A valence bond study of the dioxygen moleculePeifeng Su, Lingchun Song, Wei Wu, et al.Pageof 595