Molecular Dynamics Simulations and Diversity Selection by Extended Continuous Similarity Indices
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DOI: 10.1021/acs.jcim.2c00433
Abstract: Molecular dynamics (MD) is a core methodology of molecular modeling and computational design for the study of the dynamics and temporal evolution of molecular systems. MD simulations have particularly benefited from the rapid increase of… read more here.
Keywords: dynamics simulations; simulations diversity; molecular dynamics; similarity indices ... See more keywords