title: Multiscale Factorization Method for Simulating Mesoscopic Systems with Atomic Precision.
abstract: MesoscopicN-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 underlyingN-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.
authors.affiliation: Department of Chemistry, Indiana University , Bloomington, Indiana 47405, United States.
authors.forename: Andrew
authors.initials: A
authors.lastname: Abi Mansour
authors.affiliation: Department of Chemistry, Indiana University , Bloomington, Indiana 47405, United States.
authors.forename: Peter J
authors.initials: PJ
authors.lastname: Ortoleva