How to Determine Accurate Conformational Ensembles by Metadynamics Metainference: A Chignolin Study Case
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DOI: 10.3389/fmolb.2021.694130
Abstract: The reliability and usefulness of molecular dynamics simulations of equilibrium processes rests on their statistical precision and their capability to generate conformational ensembles in agreement with available experimental knowledge. Metadynamics Metainference (M&M), coupling molecular dynamics… read more here.
Keywords: ensembles metadynamics; conformational ensembles; metadynamics metainference; determine accurate ... See more keywords