Toward Identification of the Reaction Coordinate Directly from the Transition State Ensemble Using the Kernel PCA Method

被引：40

作者：

Antoniou, Dimitri ^{[1
]}

Schwartz, Steven D. ^{[1
,2
,3
]}

机构：

[1] Albert Einstein Coll Med, Dept Biophys, Bronx, NY 10461 USA

[2] Albert Einstein Coll Med, Dept Biochem, Bronx, NY 10461 USA

[3] Inst Hautes Etud Sci, F-91440 Bures Sur Yvette, France

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2011年 / 115卷 / 10期

基金：

美国国家卫生研究院; 美国国家科学基金会;

关键词：

COMPLEX-SYSTEMS;

D O I：

10.1021/jp111682x

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：

We propose a new method for analyzing an ensemble of transition states to extract components of the reaction coordinate. We use the kernel principal component analysis (kPCA), which is a generalization of the ordinary PCA that does not make a linearization approximation We applied this method to a TPS study of human LDH we had previously published [Quaytman, S.; Schwartz, S. D. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 12253] and extracted a reasonable representation for the reaction coordinate.

引用

页码：2465 / 2469

页数：5

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