In:
Physiologia Plantarum, Wiley, Vol. 166, No. 1 ( 2019-05), p. 44-59
Abstract:
The optimized geometries of the CaMn 4 O X (X = 5, 6) cluster in the oxygen evolving complex (OEC) of photosystem II (PSII) by large‐scale quantum mechanics (QM) and molecular mechanics (MM) calculations are compared with recent serial femtosecond crystallography (SFX) results for the S i (i = 0–3) states. The valence states of four Mn ions by the QM/MM calculations are also examined in relation to the experimental results by the X‐ray emission spectroscopy (XES) for the S i intermediates. Geometrical and valence structures of right‐opened Mn‐hydroxide, Mn‐oxo and Mn‐peroxide intermediates in the S 3 state are investigated in detail in relation to recent SFX and XES experiments for the S 3 state. Interplay between theory and experiment indicates that the Mn‐oxo intermediate is a new possible candidate for the S 3 state. Implications of the computational results are discussed in relation to possible mechanisms of the oxygenoxygen bond formation for water oxidation in OEC of PSII.
Type of Medium:
Online Resource
ISSN:
0031-9317
,
1399-3054
DOI:
10.1111/ppl.2019.166.issue-1
Language:
English
Publisher:
Wiley
Publication Date:
2019
detail.hit.zdb_id:
208872-1
detail.hit.zdb_id:
2020837-6
SSG:
12
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