Massively parallel molecular dynamics simulations of lysozyme unfolding. (English)
IBM J. Res. Dev. 52, No. 1-2, 19-30 (2008).
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io-port 05429643 Banks, Jay L.;
Beard, Hege S.;
Cao, Yixiang X.;
Cho, Art E.;
Damm, Wolfgang;
Farid, Ramy;
Felts, Anthony K.;
Halgren, Thomas A.;
Mainz, Daniel T.;
Maple, Jon R.;
Murphy, Robert B.;
Philipp, Dean M.;
Repasky, Matthew P.;
Zhang, Linda Yu;
Berne, Bruce J.;
Friesner, Richard A.;
Gallicchio, Emilio;
Levy, Ronald M.
Integrated modeling program, applied chemical theory (IMPACT). (English)
J. Comput. Chem. 26, No. 16, 1752-1780 (2005).
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Importance of accurate charges in molecular docking: Quantum mechanical/molecular mechanical (QM/MM) approach. (English)
J. Comput. Chem. 26, No. 9, 915-931 (2005).
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Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests. (English)
J. Comput. Chem. 23, No. 16, 1515-1531 (2002).
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Molecular dynamics in systems with multiple time scales: reference system propagator algo\-rithms. (English)
Deuflhard, Peter (ed.) et al., Computational molecular dynamics: challenges, methods, ideas. Proceedings of the 2nd international symposium on Algorithms for Macromolecular modelling, Berlin, Germany, May 21‒24, 1997. Berlin: Springer (ISBN 3-540-63242-5). Lect. Notes Comput. Sci. Eng. 4, 297-317 (1999).
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Exploiting physical parallelism using supercomputers: Two examples from chemical physics. (English)
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