Fragment pose prediction using non-equilibrium candidate Monte Carlo and molecular dynamics simulations.
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DOI: 10.1021/acs.jctc.9b01096
Abstract: Part of early stage drug discovery involves determining how molecules may bind to the target protein. Through understanding where and how molecules bind, chemists can begin to build ideas on how to design improvements to… read more here.
Keywords: candidate monte; molecular dynamics; binding modes; equilibrium candidate ... See more keywords