TY - JOUR
T1 - Theoretical studies of the damage-free S1 structure of the CaMn4O5 cluster in oxygen-evolving complex of photosystem II
AU - Shoji, Mitsuo
AU - Isobe, Hiroshi
AU - Yamanaka, Shusuke
AU - Suga, Michihiro
AU - Akita, Fusamichi
AU - Shen, Jian Ren
AU - Yamaguchi, Kizashi
N1 - Funding Information:
This research was supported by (1) the Research Center for Computational Science, Okazaki, Japan; and (2) a Grant-in-Aid for Specially Promoted Research (No. 24000018 ) from MEXT, Japan .
Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.
PY - 2015/3/2
Y1 - 2015/3/2
N2 - The structure of the oxygen evolving complex (OEC) of photosystem II (PSII) was recently analyzed by crystallography at 1.95 Å resolution using X-ray free electron laser (XFEL), but the positions of hydrogen atoms were not determined. We have examined the XFEL structure theoretically under the assumption of four protonation cases. The spin densities obtained by the high-spin UB3LYP revealed that a partial internal reduction of the high-valent Mn ions in the CaMn4O4X(H2O)3Y cluster occurs for the O(5)(=X) = O2- case, entailing its protonation (X = OH-) in the XFEL structure.
AB - The structure of the oxygen evolving complex (OEC) of photosystem II (PSII) was recently analyzed by crystallography at 1.95 Å resolution using X-ray free electron laser (XFEL), but the positions of hydrogen atoms were not determined. We have examined the XFEL structure theoretically under the assumption of four protonation cases. The spin densities obtained by the high-spin UB3LYP revealed that a partial internal reduction of the high-valent Mn ions in the CaMn4O4X(H2O)3Y cluster occurs for the O(5)(=X) = O2- case, entailing its protonation (X = OH-) in the XFEL structure.
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U2 - 10.1016/j.cplett.2015.01.030
DO - 10.1016/j.cplett.2015.01.030
M3 - Article
AN - SCOPUS:84944180431
SN - 0009-2614
VL - 623
SP - 1
EP - 7
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -