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Multiscale Factorization Method for Simulating Mesoscopic Systems with Atomic Precision

Multiscale Factorization Method for Simulating Mesoscopic Systems with Atomic Precision

Journal of Chemical Theory and Computation 10(2): 518-523

Mesoscopic N-atom systems derive their structural and dynamical properties from processes coupled across multiple scales in space and time. A multiscale method for simulating these systems in the friction dominated regime from the underlying N-atom formulation is presented. The method integrates notions of multiscale analysis, Trotter factorization, and a hypothesis that the momenta conjugate to coarse-grained variables constitute a stationary process on the time scale of coarse-grained dynamics. The method is demonstrated for lactoferrin, nudaurelia capensis omega virus, and human papillomavirus to assess its accuracy.

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Accession: 054504903

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PMID: 24803852

DOI: 10.1021/ct400615a

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