Asynchronous Reciprocal Coupling of Martini 2.2 Coarse-Grained and CHARMM36 All-Atom Simulations in an Automated Multiscale Framework.
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DOI: 10.1021/acs.jctc.2c00168
Abstract: The appeal of multiscale modeling approaches is predicated on the promise of combinatorial synergy. However, this promise can only be realized when distinct scales are combined with reciprocal consistency. Here, we consider multiscale molecular dynamics… read more here.
Keywords: automated multiscale; coupling; framework; stereochemistry ... See more keywords