Angewandte Chemie International Edition
Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
August 30, 2013
VIP: The S2 State of the Oxygen-Evolving Complex of Photosystem II Explored by QM/MM Dynamics: Spin Surfaces and Metastable States Suggest a Reaction Path towards the S3 State
Daniele Bovi, Daniele Narzi, and Leonardo Guidoni*
One of the key steps in photosynthetic solar energy conversion is splitting water into molecular oxygen and hydrogen. The reaction occurs in the Mn4CaO5 catalytic center of photosystem II, proceeding through the five states (S0–S4) of the Kok cycle. Using QM/MM molecular dynamics at room temperature, the thermodynamics and kinetics of the interconversion between different S2 intermediate states are clarified. The dynamics also suggest a pathway for the substrate water molecules along the transition between S2 and S3 states.
Received July 30, 2013, published online 00, 0000, DOI: 10.1002/anie.201306667 – read now. No. 45/2013.
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