Energy decomposition analysis of the protein environmental effect : The case of cytochrome P450cam compound I

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Original languageEnglish
Pages (from-to)1179-1181
Journal / PublicationChemistry Letters
Volume40
Issue number10
Publication statusPublished - 2011
Externally publishedYes

Abstract

The effect of the protein environment on the short-lived compound I state of cytochrome P450cam was analyzed in detail by decomposing the ONIOM(B3LYP:AMBER) interaction energy between the active site and the surrounding protein environment into electrostatic, van der Waals (vdW), and polarization terms. The electrostatic effect was the largest in magnitude, followed by the vdW effect, and then by the polarization effect. The contributions of individual residues to the environmental effect were also evaluated. © 2011 The Chemical Society of Japan.