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酶动力学的量子力学方法。

Quantum mechanical methods for enzyme kinetics.

作者信息

Gao Jiali, Truhlar Donald G

机构信息

Department of Chemistry and Supercomputer Institute, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431, USA.

出版信息

Annu Rev Phys Chem. 2002;53:467-505. doi: 10.1146/annurev.physchem.53.091301.150114. Epub 2001 Oct 4.

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.

摘要

本综述讨论了将量子力学效应纳入酶动力学模拟的方法,其中酶是模型的一个显式部分。我们强调三个方面:(a) 使用量子力学电子结构方法,如分子轨道理论和密度泛函理论,通常与分子力学结合使用;(b) 用量子力学方法处理振动运动,要么采用瞬时谐波近似,要么通过路径积分,要么通过与经典核运动耦合的三维波函数;(c) 将多维隧穿近似纳入反应速率计算。

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