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- W2069941026 abstract "Molecular dynamics calculations have been used in an effort to estimate the change in fluorine nmr shielding when a fluorine nucleus enters the tertiary structure of a protein. Considerations of the possible interactions that can define the shift parameter change suggest that van der Waals interactions are the leading determinant of fluorine shifts in proteins, although aromatic ring currents, other magnetic anisotropies, and electrostatic field effects could result in shift distinctions of 1 ppm or smaller. Results of our studies of a fluorine-containing analogue of the ribonuclease A S-protein/S-peptide complex indicate that static structures such as those implied by crystallographic data lead to overestimates of the magnitude of the van der Waals shielding term; molecular dynamics simulations provide indications of the effects of conformational averaging in defining this term. The treatment used predicts the correct direction of the shift change when the fluorine enters this protein environment from aqueous solution and, with an experimentally supported choice of adjustable parameters, gives agreement with the magnitude of the shift." @default.
- W2069941026 created "2016-06-24" @default.
- W2069941026 creator A5045075258 @default.
- W2069941026 creator A5068098584 @default.
- W2069941026 date "1991-06-01" @default.
- W2069941026 modified "2023-09-23" @default.
- W2069941026 title "Prediction of fluorine chemical shifts in proteins" @default.
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- W2069941026 doi "https://doi.org/10.1002/bip.360310705" @default.
- W2069941026 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/1912343" @default.
- W2069941026 hasPublicationYear "1991" @default.
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