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J. M. García De La Vega, J. San Fabián, R. Crespo-Otero, R. Suardíaz and C. Pérez Theoretical DFT karplus equations: Amino acid side-chain torsion angle χ1 International Journal of Quantum Chemistry 113

Version of Record online: 23 FEB 2012 | DOI: 10.1002/qua.24030

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A cheaper procedure for determining side-chain dihedral angles in amino acid residues is proposed using DFT Karplus equations.Conformational analysis of side-chain dihedral angles in phenylalanine and tyrosine residues of desulfovibrio vulgaris flavodoxin are efficiently carried out using theoretical Karplus equations whose coefficients are obtained at density functional theory using the relatively modest B3LYP/TZVP computational level.Predicted side-chain torsion angles are closer to obtained from X-ray structures.

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