Combined Quantum Mechanics and Molecular Mechanics Studies of Enzymatic Reaction Mechanisms
Document Type
Article
Publication Date
8-2018
Department
Department of Chemistry
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. The approach combines the calculations of the electronic structure of the active site by QM, with modeling of the protein environment using MM force field, which allows the long-range electrostatics and steric effects on the enzyme reactivity to be accounted for. In this review, we review some key theoretical and computational aspects of the method and we also present some applications to particular enzymatic reactions such as tryptophan-7-halogenase, cyclooxygenase-1, and the epidermal growth factor receptor.
Publication Title
Advances in Protein Chemistry and Structural Biology
Recommended Citation
Ainsley, J.,
Lodola, A.,
Mulholland, A.,
Christov, C.,
&
Karabencheva-Christova, T.
(2018).
Combined Quantum Mechanics and Molecular Mechanics Studies of Enzymatic Reaction Mechanisms.
Advances in Protein Chemistry and Structural Biology,
113, 1-32.
http://doi.org/10.1016/bs.apcsb.2018.07.001
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/5867