Suardíaz Delrío, ReynierCrespo-Otero, RachelPérez, ChristineSan Fabián, JesúsGarcía de la Vega, José Manuel2024-01-112024-01-112011R. Suardíaz, R. Crespo-Otero, C. Pérez, J. San Fabián, J. M. García de la Vega; Communication: Accurate determination of side-chain torsion angle χ1 in proteins: Phenylalanine residues. J. Chem. Phys. 14 February 2011; 134 (6): 061101. https://doi.org/10.1063/1.35532040021-960610.1063/1.3553204https://hdl.handle.net/20.500.14352/92505Quantitative side-chain torsion angle χ1 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 χ1 were calculated using the B3LYP functional and basis sets of different size. Optimized χ1 angles are in outstanding agreement with those previously reported by employing x ray and NMR measurementsengAttribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/journal article1089-7690https://doi.org/10.1063/1.3553204open access544Bond angleCorrelation-consistent basis setsBeckeThree-parameterLee-Yang-ParrX-raysFourier analysisHyperfine structureCoupling constantsNuclear magnetic resonanceAmino acidProteinsCiencias23 Química