Supporting Information for: Computational Insights on Crystal Structures of the Oxygen- Evolving Complex of Photosystem II with either Ca or Ca Substituted by Sr
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چکیده
SUPPORTING INFORMATION S1. Method details for QM/MM S2. Spin densities for Ca and Sr QM/MM models in the S1, S0, S-1, and S-2 states S3. Interatomic distances for OEC atoms in QM/MM models S4. Structural changes due to Ca/Sr substitution in QM/MM models of the S1, S0, S-1, and S-2 states S5. EXAFS simulations S6. RMSDs of QM/MM models against XRD coordinates S7. QM/MM optimized coordinates QM/MM coordinates for Ca2+ and Sr2+ models in S1, S0, S-1, and S-2 states can be found in the accompanying supporting information file.
منابع مشابه
Computational Insights on Crystal Structures of the Oxygen - Evolving 2 Complex of Photosystem II with Either Ca 2 + or Ca 2 + Substituted
8 ABSTRACT: The oxygen-evolving complex of photosystem 9 II can function with either Ca or Sr as the heterocation, but 10 the reason for different turnover rates remains unresolved 11 despite reported X-ray crystal structures for both forms. Using 12 quantum mechanics/molecular mechanics (QM/MM) calcu13 lations, we optimize structures with each cation in both the 14 resting state (S1) and in a ...
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