Publication details
Anion-pi interactions in flavoproteins involve a substantial charge-transfer component
| Authors | |
|---|---|
| Year of publication | 2017 |
| Type | Article in Periodical |
| Magazine / Source | Chemistry - A European Journal |
| MU Faculty or unit | |
| Citation | |
| Web | DOI: 10.1002/chem.201605307 |
| Doi | http://dx.doi.org/10.1002/chem.201605307 |
| Field | Physical chemistry and theoretical chemistry |
| Keywords | covalence; charge-transfer component; energy decomposition |
| Attached files | |
| Description | 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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