TY - JOUR
T1 - Large-scale QM/MM calculations of the CaMn4O5 cluster in the oxygen-evolving complex of photosystem II
T2 - Comparisons with EXAFS structures
AU - Shoji, Mitsuo
AU - Isobe, Hiroshi
AU - Nakajima, Takahito
AU - Yamaguchi, Kizashi
N1 - Funding Information:
One (K.Y) of the authors thanks Dr. V. Yachandra, Dr. J. Yano, Dr. K. Kawakami, Dr. Y. Umena, Prof. N. Kamiya and Prof. J.-R. Shen for their helpful discussions on the EXAFS [11,12] , XRD [13] and XFEL [34] results for OEC of PSII. We also thank referees for helpful comments and suggestions. Numerical calculations have been carried out under the support of (1) ‘Interdisciplinary Computational Science Program’ at the Center for Computational Sciences, University of Tsukuba; and (2) 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:
© 2016 Elsevier B.V.
PY - 2016/8/1
Y1 - 2016/8/1
N2 - Large-scale QM/MM calculations including hydrogen-bonding networks in the oxygen evolving complex (OEC) of photosystem II (PSII) were performed to elucidate the geometric structures of the CaMn4O5 cluster in the key catalytic states (Si (i = 0–3)). The optimized Mn–Mn, Ca–Mn and Mn–O distances by the large-scale QM/MM starting from the high-resolution XRD structure were consistent with those of the EXAFS experiments in the dark stable S1 state by the Berkeley and Berlin groups. The optimized geometrical parameters for other Si (i = 0, 2, 3) states were also consistent with those of EXAFS, indicating the importance of the large-scale QM/MM calculations for the PSII-OEC.
AB - Large-scale QM/MM calculations including hydrogen-bonding networks in the oxygen evolving complex (OEC) of photosystem II (PSII) were performed to elucidate the geometric structures of the CaMn4O5 cluster in the key catalytic states (Si (i = 0–3)). The optimized Mn–Mn, Ca–Mn and Mn–O distances by the large-scale QM/MM starting from the high-resolution XRD structure were consistent with those of the EXAFS experiments in the dark stable S1 state by the Berkeley and Berlin groups. The optimized geometrical parameters for other Si (i = 0, 2, 3) states were also consistent with those of EXAFS, indicating the importance of the large-scale QM/MM calculations for the PSII-OEC.
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U2 - 10.1016/j.cplett.2016.06.067
DO - 10.1016/j.cplett.2016.06.067
M3 - Article
AN - SCOPUS:84977142318
SN - 0009-2614
VL - 658
SP - 354
EP - 363
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -