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• W2157619171 abstract "Accurate and efficient methods to simulate biomolecular systems at multiple levels of detail simultaneously are an ongoing challenge for the simulation community. Here we present a new method for multi-scale simulation where a complex system can be partitioned into two loosely-coupled sub-systems, one coarse-grained and one atomistic. If the coupling between the coarse-grained and atomistic systems can be encoded into discrete states that interconvert slowly, we can construct a Markov state model where we approximate any given transition P[(s(i),t(j))->(s(k),t(1))] in the joint space of the coarse-grained and atomistic systems as the product of two orthogonal transitions P(s(i)->s(k) mid R: t(j)) and P(t(j)->t(1) mid R: s(j)). We provide a formalism for constructing such models and describe how they may be applied to multi-scale simulation of membrane proteins. This cross-graining methodology may provide a general means to efficiently simulate mixed-scale systems." @default.
• W2157619171 created "2016-06-24" @default.
• W2157619171 creator A5032418986 @default.
• W2157619171 creator A5081016259 @default.
• W2157619171 date "2010-01-01" @default.
• W2157619171 modified "2023-09-23" @default.
• W2157619171 title "Cross-graining: efficient multi-scale simulation via Markov state models." @default.
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• W2157619171 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19908378" @default.
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