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Location of Potential Substrate Water Binding Sites in the Water Oxidizing Complex of Photosystem II

✍ Scribed by Simon Petrie; Robert Stranger; Ron J. Pace

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
581 KB
Volume
49
Category
Article
ISSN
0044-8249

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Toward the Assignment of the Manganese Oxidation Pattern in the Water-Oxidizing Complex of Photosystem II: A Time-Dependent DFT Study of XANES Energies
✍ Dr. Adrian R. Jaszewski; Dr. Simon Petrie; Prof. Ronald J. Pace; Prof. Rob Stran 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 592 KB

Density functional theory (DFT) and time-dependent DFT (TDDFT) calculations are reported on three sets of isomeric models of the {Mn(4)/Ca} water-oxidizing complex of photosystem II (PS II), which share the general formula [CaMn(4)O(4)(N(2)C(3)H(4))(RCOO)(6)](q)⋅(H(2)O)(n) (R=H, CH(3); q=-1, 0, +1,