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- W2040898078 endingPage "200" @default.
- W2040898078 startingPage "185" @default.
- W2040898078 abstract "Ab initio and density-functional theory (DFT) modeling have proven to be important tools in the determination of the properties and reactivity of selenium with respect to biological activity. In this review, we address recent applications of quantum chemistry in three areas of interest to selenium chemistry: theoretical 77Se chemical shifts, analysis of Se⋯N,O interactions important to redox chemistry and mechanistic determinations for selenoenzymes and small selenium molecules. High-performance computing and DFT have allowed for large-scale calculations of both the enzyme active site and solution-phase reactivity. The latter development is important for understanding the complex mechanisms of small molecule GPx mimics. Application of solvent-assisted proton exchange to the redox scavenging mechanism of PhSeH by our research group is highlighted." @default.
- W2040898078 created "2016-06-24" @default.
- W2040898078 creator A5022873993 @default.
- W2040898078 creator A5043833849 @default.
- W2040898078 date "2007-09-01" @default.
- W2040898078 modified "2023-09-24" @default.
- W2040898078 title "Molecular modeling of bioactive selenium compounds" @default.
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