Anion-pi interactions in flavoproteins involve a substantial charge-transfer component
| Autoři | |
|---|---|
| Rok publikování | 2017 |
| Druh | Článek v odborném periodiku |
| Časopis / Zdroj | Chemistry - A European Journal |
| Fakulta / Pracoviště MU | |
| Citace | |
| www | DOI: 10.1002/chem.201605307 |
| Doi | http://dx.doi.org/10.1002/chem.201605307 |
| Obor | Fyzikální chemie a teoretická chemie |
| Klíčová slova | covalence; charge-transfer component; energy decomposition |
| Přiložené soubory | |
| Popis | Anion-pi interactions have been shown to stabilize flavoproteins and to regulate the redox potential of the flavin cofactor. They are commonly attributed to electrostatic forces. Here we show that anion-flavin interactions have a substantial charge-transfer component. Our conclusion emanates from a multiapproach theoretical analysis and is backed by previously reported observations of absorption bands, originating from charge transfer between oxidized flavin and proximate cystein thiolate groups. This partial covalency of anion-flavin contacts renders classical simulations of flavoproteins questionable. |
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