Showing results (1811-1820 of 5,977) with videos related to
Sort By:
Pageof 598
Journal of Computational Chemistry|June 2, 2005
New and fast statistical-thermodynamic method for computation of protein-ligand binding entropy substantially improves docking accuracyA M Ruvinsky, A V KozintsevJournal of Computational Chemistry|June 16, 2005
Computational analyses of singlet-singlet and singlet-triplet transitions in mononuclear gold-capped carbon-rich conjugated complexesZexing Cao, Qianer ZhangJournal of Computational Chemistry|June 4, 2005
The ab initio limit quartic force field of BH3Michael S Schuurman, Wesley D Allen, Henry F SchaeferJournal of Computational Chemistry|June 4, 2005
Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computationsNohad Gresh, Jean-Philip Piquemal, Morris KraussJournal of Computational Chemistry|June 22, 2006
Electronic structure of iron(II)-porphyrin nitroxyl complexes: molecular mechanism of fungal nitric oxide reductase (P450nor)Nicolai Lehnert, V K K Praneeth, Florian PaulatJournal of Computational Chemistry|June 22, 2006
On the accuracy of density functional theory for iron-sulfur clustersRobert K Szilagyi, Mark A WinslowJournal of Computational Chemistry|September 7, 2006
Semiempirical GGA-type density functional constructed with a long-range dispersion correctionStefan GrimmeJournal of Computational Chemistry|September 20, 2006
An iterative knowledge-based scoring function to predict protein-ligand interactions: II. Validation of the scoring functionSheng-You Huang, Xiaoqin ZouJournal of Computational Chemistry|September 22, 2006
Coupled atomic charge selectivity for optimal ligand-charge distributions at protein binding sitesSathesh Bhat, Traian Sulea, Enrico O PurisimaJournal of Computational Chemistry|October 5, 2006
Water exchange dynamics of manganese(II), cobalt(II), and nickel(II) ions in aqueous solutionHannes H Loffler, Ahmed M Mohammed, Yasuhiro Inada, et al.Pageof 598