Allosteric Mechanisms of Nonadditive Substituent Contributions to Protein-Ligand Binding.
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DOI: 10.1016/j.bpj.2020.07.038
Abstract: Quantifying chemical substituent contributions to ligand-binding free energies is challenging due to nonadditive effects. Protein allostery is a frequent cause of nonadditivity, but the underlying allosteric mechanisms often remain elusive. Here, we propose a general… read more here.
Keywords: ligand binding; contributions protein; mechanisms nonadditive; allosteric mechanisms ... See more keywords