Mesoscopic -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 -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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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3985745 | PMC |
| http://dx.doi.org/10.1021/ct400615a | DOI Listing |
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