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- W2530522077 endingPage "12732" @default.
- W2530522077 startingPage "12727" @default.
- W2530522077 abstract "Significance Photosystem II plays an important role in photosynthesis by oxidizing water; this process provides as an electron source to fix CO 2 during photosynthesis, which sustains life on Earth by liberating molecular oxygen. Although the catalytic site, the water-oxidizing center (WOC), is known to consist of an Mn 4 CaO 5 cluster, six carboxylate ligands, and one imidazole ligand, its detailed structure and reaction mechanism have not yet been resolved. In this study, we successfully simulated the carboxylate stretching region of the experimental IR spectra of WOC by calculating WOC vibrations using the quantum mechanics/molecular mechanics method. Our simulations show the significant role that carboxylate groups bridging Mn and Ca play in tuning the water oxidation reaction." @default.
- W2530522077 created "2016-10-21" @default.
- W2530522077 creator A5005651755 @default.
- W2530522077 creator A5078297770 @default.
- W2530522077 date "2016-10-11" @default.
- W2530522077 modified "2023-10-16" @default.
- W2530522077 title "Quantum mechanics/molecular mechanics simulation of the ligand vibrations of the water-oxidizing Mn <sub>4</sub> CaO <sub>5</sub> cluster in photosystem II" @default.
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- W2530522077 doi "https://doi.org/10.1073/pnas.1607897113" @default.
- W2530522077 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/5111704" @default.
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- W2530522077 hasPublicationYear "2016" @default.
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