Conformation Search Across Multiple-Level Potential-Energy Surfaces (CSAMP): A Strategy for Accurate Prediction of Protein-Ligand Binding Structures.
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DOI: 10.1021/acs.jctc.8b01150
Abstract: Accurate protein binding structure determination presents a great challenge to both experiment and theory. Here, in this work, we propose a new DOX protocol which combines the ensemble molecular Docking as the coarse-level, structure Optimization… read more here.
Keywords: protein; conformation search; across multiple; search across ... See more keywords