De Novo Prediction of Binders and Nonbinders for T4 Lysozyme by gREST Simulations
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DOI: 10.1021/acs.jcim.9b00416
Abstract: Molecular recognition underpins all specific protein-ligand interactions and is essential for biomolecular functions. Prediction of canonical binding poses and distinguishing binders from non-binders are much sought after goals. Here, we apply the generalized replica exchange… read more here.
Keywords: novo prediction; prediction binders; grest simulations; nonbinders lysozyme ... See more keywords