QM/MM simulations of EFGR with afatinib reveal the role of the beta-dimethylaminomethyl substitution
S. Ma, H. Patel, C. A. Peeples, J. Shen
The paper uses QM/MM simulations to study the reaction mechanism of afatinib with Cys797 in EGFR, revealing a Michael addition mechanism involving deprotonation and stabilization by Asp800.
bioRxiv · Feb 18, 2024 · PreprintBiochemistry