The S 2  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 S 3  State | Zendy

Bovi Daniele | Zendy; Narzi Daniele | Zendy; Guidoni Leonardo | Zendy

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The S 2 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 S 3 State

Author(s) -

Bovi Daniele,

Narzi Daniele,

Guidoni Leonardo

Publication year - 2013

Publication title -

angewandte chemie international edition

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 5.831

H-Index - 550

eISSN - 1521-3773

pISSN - 1433-7851

DOI - 10.1002/anie.201306667

Subject(s) - metastability , photosystem ii , oxygen evolving complex , chemical physics , cluster (spacecraft) , electron paramagnetic resonance , chemistry , spin (aerodynamics) , molecular dynamics , kinetics , physics , oxygen evolution , spin states , thermodynamics , atomic physics , quantum mechanics , computational chemistry , photosynthesis , biochemistry , electrode , computer science , electrochemistry , programming language

Split and polish : Quantum mechanics/molecular mechanics simulations reveal the role of spin surfaces, kinetics, and thermodynamics on the interconversion between two structural models of the {Mn 4 CaO 5 } cluster (see picture) in the S 2 state of the water‐splitting Kok's cycle in photosystem II. The results account for the temperature, illumination, and procedure dependence of historical EPR experiments and suggest a detailed pathway for the S 2 to S 3 transition.

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