title: Quantum mechanical methods for enzyme kinetics.
abstract: 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.
authors.affiliation: Department of Chemistry and Supercomputer Institute, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431, USA. gao@chem.umn.edu
authors.forename: Jiali
authors.initials: J
authors.lastname: Gao
authors.forename: Donald G
authors.initials: DG
authors.lastname: Truhlar
mesh_terms: D003198:Computer Simulation; D004798:Enzymes / Q000378:metabolism*; D007700:Kinetics; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D004798:Enzymes