Computational modeling of redox enzymes
| Autor: | Per E. M. Siegbahn |
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| Rok vydání: | 2022 |
| Předmět: | |
| Zdroj: | FEBS lettersReferences. |
| ISSN: | 1873-3468 |
| Popis: | A computational methodology is briefly described, which appears to be able to accurately describe the mechanisms of redox active enzymes. The method is built on hybrid density functional theory where the inclusion of a fraction of exact exchange is critical. Two examples of where the methodology has been applied are described. The first example is the mechanism for water oxidation in photosystem II, and the second one is the mechanism for N |
| Databáze: | OpenAIRE |
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