Extended-ensemble docking to probe dynamic variation of ligand binding sites during large-scale structural changes of proteins
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DOI: 10.1039/d2sc00841f
Abstract: Proteins can sample a broad landscape as they undergo conformational transition between different functional states. At the same time, as key players in almost all cellular processes, proteins are important drug targets. Considering the different… read more here.
Keywords: ensemble docking; extended ensemble; affinity; large scale ... See more keywords