Toward Simple, Predictive Understanding of Protein-Ligand Interactions: Electronic Structure Calculations on Torpedo Californica Acetylcholinesterase Join Forces with the Chemist’s Intuition
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DOI: 10.1038/s41598-020-65984-0
Abstract: Contemporary efforts for empirically-unbiased modeling of protein-ligand interactions entail a painful tradeoff – as reliable information on both noncovalent binding factors and the dynamic behavior of a protein-ligand complex is often beyond practical limits. We… read more here.
Keywords: protein; californica acetylcholinesterase; ligand interactions; torpedo californica ... See more keywords