Multidimensional virtual‐system coupled canonical molecular dynamics to compute free‐energy landscapes of peptide multimer assembly
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DOI: 10.1002/jcc.26020
Abstract: An enhanced‐sampling method termed multidimensional virtual‐system coupled canonical molecular dynamics (mD‐VcMD) method is developed. In many cases, generalized‐ensemble methods realizing enhanced sampling, for example, adaptive umbrella sampling, apply an effective potential, which is derived from… read more here.
Keywords: molecular dynamics; canonical molecular; virtual system; system coupled ... See more keywords