By Peter J. Bond, Jonathan Cuthbertson, Sundeep S. Deol, Lucy R. Forrest (auth.), Benedict Leimkuhler, Christophe Chipot, Ron Elber, Aatto Laaksonen, Alan Mark, Tamar Schlick, Christoph Schütte, Robert Skeel (eds.)

Molecular simulation is a typical device in biology, chemistry, physics and engineering. This ebook incorporates a number of articles through best researchers who're constructing new tools for molecular modelling and simulation. issues addressed the following contain: multiscale formulations for biomolecular modelling, similar to quantum-classical equipment and complicated solvation options; protein folding tools and schemes for sampling complicated landscapes; membrane simulations; loose strength calculation; and strategies for making improvements to ergodicity. The booklet is intended to be valuable for practitioners within the simulation neighborhood and for these new to molecular simulation who require a vast advent to the cutting-edge.

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Smith, K. Yasuoka, T. Darden, and T. Ebisuzaki. A smooth-particle mesh Ewald method for DL_POLY molecular dynamics simulation package on the Fujitsu VPP700. Journal of Computational Chemistry, 21(13):1187–1191, 2000. [27] M. Koglin, J. P. Stasch, and S. Behrends. BAY 41-2272 activates two isoforms of nitric oxide-sensitive guanylyl cyclase. Biochem. Biophys. Res. , 292:1057–1062, 2002. [28] M. -J. Chang, R. Shirokov, and A. Beuve. Functional characterization of nitric oxide and YC-1 activation of soluble guanylyl cyclase: Structural implication for the YC-1 binding site?

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