Quantum mechanics/molecular mechanics modeling of covalent addition between EGFR-cysteine 797 and N-(4-anilinoquinazolin-6-yl) acrylamide.
作者： Luigi Capoferri , Alessio Lodola , Silvia Rivara , Marco Mor
DOI: 10.1021/CI500720E
关键词:
摘要: … reaction energetics, umbrella-sampling (US) simulations were carried out along S on the converged reaction … accounts for the products of the overall reaction, where Cys797 is alkylated …
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