QM/MM simulations of EFGR with afatinib reveal the role of the beta-dimethylaminomethyl substitution
Shuhua Ma, Heeral Patel, Craig A. Peeples, Jana 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.
Journal of Chemical Theory and Computation · Jun 15, 2024Peer-reviewedBiochemistry