Quality over quantity: Sampling high probability rare events with the weighted ensemble algorithm
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DOI: 10.1002/jcc.27054
Abstract: The prediction of (un)binding rates and free energies is of great significance to the drug design process. Although many enhanced sampling algorithms and approaches have been developed, there is not yet a reliable workflow to… read more here.
Keywords: weighted ensemble; high probability; quantity sampling; free energies ... See more keywords