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Journal of Computational Chemistry|September 19, 2007
Asynchronous replica exchange for molecular simulationsEmilio Gallicchio, Ronald M Levy, Manish ParasharJournal of Computational Chemistry|September 19, 2007
Charge parameterization of the metal centers in cytochrome c oxidaseMikael P Johansson, Ville R I Kaila, Liisa LaakkonenJournal of Computational Chemistry|October 5, 2006
Characterization of the structure and reactivity of monocopper-oxygen complexes supported by beta-diketiminate and anilido-imine ligandsBenjamin F Gherman, William B Tolman, Christopher J CramerJournal of Computational Chemistry|October 5, 2006
The use of a generalized born model for the analysis of protein conformational transitions: a comparative study with explicit solvent simulations for chemotaxis Y protein (CheY)Mark S Formaneck, Qiang CuiJournal of Computational Chemistry|July 10, 2008
Ab initio simulation of the IR spectra of pyrope, grossular, and andraditeC M Zicovich-Wilson, F J Torres, F Pascale, et al.Journal of Computational Chemistry|July 10, 2008
Neutral hydrolyses of carbon disulfide: An ab initio study of water catalysisChao Deng, Xiao-Peng Wu, Xiao-Ming Sun, et al.Journal of Computational Chemistry|July 11, 2008
Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicineAlbert Poater, Ana Gallegos Saliner, Ramon Carbó-Dorca, et al.Journal of Computational Chemistry|July 11, 2008
Accelerating molecular dynamic simulation on the cell processor and Playstation 3Edgar Luttmann, Daniel L Ensign, Vishal Vaidyanathan, et al.Journal of Computational Chemistry|July 11, 2008
Molecular mechanics models for tetracycline analogsAlexey Aleksandrov, Thomas SimonsonJournal of Computational Chemistry|October 30, 2007
Combination of molecular dynamics method and 3D-RISM theory for conformational sampling of large flexible molecules in solutionTatsuhiko Miyata, Fumio HirataPageof 593