Toward Identification of the reaction coordinate directly from the transition state ensemble using the kernel PCA method.
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ABSTRACT:
SUBMITTER: Antoniou D
PROVIDER: S-EPMC3058940 | biostudies-literature | 2011 Mar
REPOSITORIES: biostudies-literature
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Toward Identification of the reaction coordinate directly from the transition state ensemble using the kernel PCA method.
Antoniou Dimitri D Schwartz Steven D SD
The journal of physical chemistry. B 20110221 10
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. ...[more]
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