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Direct Ab-Initio Molecular Dynamics Study on the Radiation Effects on Catalytic Triad Composed of Ser-His-Glu Residues

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Title: Direct Ab-Initio Molecular Dynamics Study on the Radiation Effects on Catalytic Triad Composed of Ser-His-Glu Residues
Authors: Tachikawa, Hiroto Browse this author →KAKEN DB
Kawabata, Hiroshi Browse this author
Keywords: proton transfer
electron capture
degradation of catalytic triads
Issue Date: 16-Jan-2016
Publisher: Wiley-Blackwell
Journal Title: International journal of quantum chemistry
Volume: 116
Issue: 2
Start Page: 123
End Page: 129
Publisher DOI: 10.1002/qua.25032
Abstract: High energy irradiation to the hydrogen bonded system is important in relevance with the initial process of DNA and enzyme damages. In the present study, the effects of radiation to catalytic triad have been investigated by means of direct ab-initio molecular dynamics (AIMD) calculation. As a model of the catalytic triad, Ser-His-Glu residue, which is one of the important enzymes in the acylation reaction, was examined. The ionization and electron attachment processes in Ser-HisGlu were investigated as the radiation effects. The direct AIMD calculation showed that a proton of His is spontaneously transferred to carbonyl oxygen of Glu after the ionization. However, the whole structure of catalytic triad was essentially kept after the ionization. On the other hand, in the case of the electron capture in the model catalytic triad Ser-His-Glu, the dissociation of Glu residue from [Ser-His](2) was found as a product channel. The mechanism of ionization and electron capture process in the catalytic triad was discussed on the basis of theoretical results. (C) 2015 Wiley Periodicals, Inc.
Rights: This is the peer reviewed version of the following article: International Journal of Quantum Chemistry 116(2) pp.123-129 January 15, 2016, which has been published in final form at This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving.
Type: article (author version)
Appears in Collections:工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 田地川 浩人

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