Classical Molecular Dynamics with Mobile Protons.
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DOI: 10.1021/acs.jcim.7b00603
Abstract: An important limitation of standard classical molecular dynamics simulations is the inability to make or break chemical bonds. This restricts severely our ability to study processes that involve even the simplest of chemical reactions, the… read more here.
Keywords: molecular dynamics; proton; dynamics mobile; mobile protons ... See more keywords