Theoretical DFT karplus equations: Amino acid side-chain torsion angle χ1

García de la Vega, J. M.; San Fabián, J.; Crespo-Otero, Rachel; Suardíaz, R.; Pérez, C.

doi:10.1002/qua.24030

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Theoretical DFT karplus equations: Amino acid side-chain torsion angle χ₁

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Crespo-Otero, Rachel
Research Group Barbatti, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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García de la Vega, J. M., San Fabián, J., Crespo-Otero, R., Suardíaz, R., & Pérez, C. (2013). Theoretical DFT karplus equations: Amino acid side-chain torsion angle χ₁. International Journal of Quantum Chemistry, 113(5), 656-660. doi:10.1002/qua.24030.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0014-F4FB-9

Abstract

Theoretical Karplus equations for determining the conformation in proteins is applied to phenylalanine and tyrosine residues of Desulfovibrio vulgaris flavodoxin using density functional theory (DFT) calculations.The accuracy of different Karplus equations is evaluated showing that S₂ Fourier coefficient is not negligible and C₁ adopts positive values for some couplings. These two points should be considered in future empirical parameterizations.The dihedral angles χ₁ calculated in this study using the full set of Fourier coefficients present a root mean square deviation of 6° against those obtained from X-ray structures.