Quantum mechanical methods for enzyme kinetics

被引:652
作者
Gao, JL
Truhlar, DG
机构
[1] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA
[2] Univ Minnesota, Inst Supercomp, Minneapolis, MN 55455 USA
关键词
catalysis; dynamics; free energy; potential of mean force; QM/MM; rate constant; tunneling; variational transition state theory;
D O I
10.1146/annurev.physchem.53.091301.150114
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:467 / 505
页数:39
相关论文
共 299 条