QM/MM study of the S2 to S3 transition reaction in the oxygen-evolving complex of photosystem II

Mitsuo Shoji, Hiroshi Isobe, Kizashi Yamaguchi

Research output: Contribution to journalArticle

40 Citations (Scopus)

Abstract

Abstract Catalytic reactions of the proton and electron transfers occurring at the oxygen-evolving complex (OEC) of photosystem II during the S2-S3 transition were investigated by the quantum mechanics/molecular mechanics (QM/MM) methodology. Two favorable reaction pathways were elucidated. Both reactions start by moving the Ca-bound water (W3) to the vacant Mn(III) coordination at the left-opened (L) or right-opened (R) form. The former reaction pathway, in which W3 coordinates to the Mn4 at the S2-L form, has lower activation barriers than the latter. Thus, easier proton transfers from W3 to the Tyr161 phenol anion can be performed.

Original languageEnglish
Article number33170
Pages (from-to)172-179
Number of pages8
JournalChemical Physics Letters
Volume636
DOIs
Publication statusPublished - Aug 10 2015

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Molecular mechanics
Proton transfer
Photosystem II Protein Complex
Quantum theory
Phenol
Anions
Protons
quantum mechanics
Chemical activation
Oxygen
Electrons
Water
oxygen
protons
phenols
electron transfer
activation
methodology
anions
water

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

QM/MM study of the S2 to S3 transition reaction in the oxygen-evolving complex of photosystem II. / Shoji, Mitsuo; Isobe, Hiroshi; Yamaguchi, Kizashi.

In: Chemical Physics Letters, Vol. 636, 33170, 10.08.2015, p. 172-179.

Research output: Contribution to journalArticle

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