Quantum mechanical methods for enzyme kinetics.
This review discusses methods for the incorporation of quantum mechanical effects into enzyme kinetics simulations in which the enzyme is an explicit part of the model. We emphasize three aspects: (a) use of quantum mechanical electronic structure methods such as molecular orbital theory and density functional theory, usually in conjunction with molecular mechanics; (b) treating vibrational motions quantum mechanically, either in an instantaneous harmonic approximation, or by path integrals, or by a three-dimensional wave function coupled to classical nuclear motion; (c) incorporation of multidimensional tunneling approximations into reaction rate calculations.
Gao
Jiali
J
Department of Chemistry and Supercomputer Institute, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431, USA. gao@chem.umn.edu
Truhlar
Donald G
DG
D003198:Computer Simulation; D004798:Enzymes / Q000378:metabolism*; D007700:Kinetics; D011789:Quantum Theory; D013816:Thermodynamics
D004798:Enzymes