TY - JOUR
T1 - QM/MM study of the S2 to S3 transition reaction in the oxygen-evolving complex of photosystem II
AU - Shoji, Mitsuo
AU - Isobe, Hiroshi
AU - Yamaguchi, Kizashi
N1 - Funding Information:
Numerical calculations have been carried out under the support of (1) ‘Interdisciplinary Computational Science Program’ at the Center for Computational Sciences, University of Tsukuba; (2) the HA-PACS Project for advanced interdisciplinary computational sciences by exa-scale computing technology; and (3) the Research Center for Computational Science, Okazaki, Japan. This research was supported by a Grant-in-Aid for Specially Promoted Research (No. 24000018 ) from MEXT , Japan.
Publisher Copyright:
© 2015 Elsevier B.V.
PY - 2015/8/10
Y1 - 2015/8/10
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2015.07.039
DO - 10.1016/j.cplett.2015.07.039
M3 - Article
AN - SCOPUS:84938830081
SN - 0009-2614
VL - 636
SP - 172
EP - 179
JO - Chemical Physics Letters
JF - Chemical Physics Letters
M1 - 33170
ER -