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多个高级量子力学/分子力学反应路径证明了分支酸变位酶中的过渡态稳定：势垒高度与过渡态稳定的相关性。

Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization.

作者信息

Claeyssens Frederik, Ranaghan Kara E, Manby Frederick R, Harvey Jeremy N, Mulholland Adrian J

机构信息

School of Chemistry, University of Bristol, Bristol, UK.

出版信息

Chem Commun (Camb). 2005 Oct 28(40):5068-70. doi: 10.1039/b508181e. Epub 2005 Sep 7.

DOI:10.1039/b508181e
PMID:16220173
Abstract

Multiple profiles for the reaction from chorismate to prephenate in the enzyme chorismate mutase calculated with hybrid density functional combined quantum mechanics/molecular mechanics methods (B3LYP/6-31G(d)-CHARMM27) agree well with experiment, and provide direct evidence of transition-state stabilization by this important enzyme, which is at the centre of current debates about the nature of enzyme catalysis.

摘要

采用混合密度泛函组合量子力学/分子力学方法（B3LYP/6-31G(d)-CHARMM27）计算得到的分支酸变位酶中从分支酸到预苯酸反应的多个反应剖面图与实验结果吻合良好，并为这种重要酶对过渡态的稳定作用提供了直接证据，而该酶处于当前关于酶催化本质争论的核心位置。

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