Communication: Accurate determination of side-chain torsion angle χ1 in proteins: phenylalanine residues.
نویسندگان
چکیده
Quantitative side-chain torsion angle χ(1) determinations of phenylalanine residues in Desulfovibrio vulgaris flavodoxin are carried out using exclusively the correlation between the experimental vicinal coupling constants and theoretically determined Karplus equations. Karplus coefficients for nine vicinal coupling related with the torsion angle χ(1) were calculated using the B3LYP functional and basis sets of different size. Optimized χ(1) angles are in outstanding agreement with those previously reported by employing x ray and NMR measurements.
منابع مشابه
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عنوان ژورنال:
- The Journal of chemical physics
دوره 134 6 شماره
صفحات -
تاریخ انتشار 2011