@article{4be14bcf7409411e9ad1065286f263a7,
title = "S3 State of the O2-Evolving Complex of Photosystem II: Insights from QM/MM, EXAFS, and Femtosecond X-ray Diffraction",
abstract = "The oxygen-evolving complex (OEC) of photosystem II has been studied in the S3 state by electron paramagnetic resonance, extended X-ray absorption fine structure (EXAFS), and femtosecond X-ray diffraction (XRD). However, the actual structure of the OEC in the S3 state has yet to be established. Here, we apply hybrid quantum mechanics/molecular mechanics methods and propose a structural model that is consistent with EXAFS and XRD. The model supports binding of water ligands to the cluster in the S2 → S3 transition through a carousel rearrangement around Mn4, inspired by studies of ammonia binding.",
author = "Mikhail Askerka and Jimin Wang and Vinyard, {David J.} and Brudvig, {Gary W.} and Batista, {Victor S.}",
note = "Funding Information: The authors acknowledge support by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, via Grants DESC0001423 (V.S.B.) and DE-FG0205ER15646 (G.W.B.) and computational resources from NERSC and Yale University. Crystallographic work was supported by National Institutes of Health Project Grant P01 GM022778. The authors acknowledge the Steitz Center for Structural Biology, Gwangju Institute of Science and Technology, Republic of Korea. The authors also acknowledge Dr. Sahr Khan for valuable discussions.",
year = "2016",
month = mar,
day = "1",
doi = "10.1021/acs.biochem.6b00041",
language = "English",
volume = "55",
pages = "981--984",
journal = "Biochemistry",
issn = "0006-2960",
publisher = "American Chemical Society",
number = "7",
}