QM/MM Simulations of Afatinib-EGFR Addition: The Role of β-Dimethylaminomethyl Substitution.
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DOI: 10.1021/acs.jctc.4c00290
Abstract: Acrylamides are the most commonly used warheads of targeted covalent inhibitors (TCIs) directed at cysteines; however, the reaction mechanisms of acrylamides in proteins remain controversial, particularly for those involving protonated or unreactive cysteines. Using the… read more here.
Keywords: substitution; addition; afatinib egfr; simulations afatinib ... See more keywords