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• W2012177397 abstract "This paper reports a new research effort aimed at using efficient multibody dynamics methods to simulate coarse-grained molecular systems. Various molecular systems are studied and the results of nanosecond-long simulations are analyzed to validate the method. The systems studied include bulk water, alkane chains, alanine dipeptide and carboxyl terminal fragments of calmodulin, ribosomal L7/L12 and rhodopsin proteins. The stability and validity of the simulations are studied through conservation of energy, thermodynamics properties and conformational analysis. In these simulations, a speed up of an order of magnitude is realized for conservative error bounds with a fixed timestep integration scheme. A discussion is presented on the open-source software developed to facilitate future research using multibody dynamics with molecular dynamics." @default.
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• W2012177397 date "2008-12-01" @default.
• W2012177397 modified "2023-10-08" @default.
• W2012177397 title "Substructured molecular dynamics using multibody dynamics algorithms" @default.
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• W2012177397 doi "https://doi.org/10.1016/j.ijnonlinmec.2008.04.003" @default.
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