Combined Quantum Mechanics and Molecular Mechanics Studies of Enzymatic Reaction Mechanisms
作者： Jon Ainsley , Alessio Lodola , Adrian J. Mulholland , Christo Z. Christov , Tatyana G. Karabencheva-Christova
DOI: 10.1016/BS.APCSB.2018.07.001
关键词: Electrostatics 、 Active site 、 Force field (chemistry) 、 Enzyme catalysis 、 Quantum mechanics 、 Molecular mechanics 、 Electronic structure 、 Molecular model 、 Steric effects 、 Chemistry
摘要: Abstract The combined quantum mechanics/molecular mechanics (QM/MM) methods have become a valuable tool in computational biochemistry and received versatile applications for studying the reaction mechanisms of enzymes. approach combines calculations electronic structure active site by QM, with modeling protein environment using MM force field, which allows long-range electrostatics steric effects on enzyme reactivity to be accounted for. In this review, we review some key theoretical aspects method also present particular enzymatic reactions such as tryptophan-7-halogenase, cyclooxygenase-1, epidermal growth factor receptor.
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