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• W2000232506 endingPage "17484" @default.
• W2000232506 startingPage "17484" @default.
• W2000232506 abstract "We present 13 3J, seven 2J and four 1J coupling constants (24 in all) calculated using B3LYP/D95** as a function of the ϕ and ψ Ramachandran dihedral angles of the acetyl(Ala)3NH2 capped trialanine peptide over the entire Ramachandran space. With the exception of three of these J couplings, all show significant dependence upon both dihedral angles. For each J coupling considered, a two dimensional grid with respect to ϕ and ψ angles can be used to interpolate the values for any pair of ϕ and ψ values. Such simple interpolation is shown to be very accurate. Most of these calculated J couplings should prove useful for improving the accuracy of the determination of peptide and protein structures from NMR measurements in solution over that provided by the common procedure of treating the J couplings as functions of a single dihedral angle by means of Karplus-type fittings." @default.
• W2000232506 created "2016-06-24" @default.
• W2000232506 creator A5037755542 @default.
• W2000232506 creator A5041166119 @default.
• W2000232506 creator A5064392872 @default.
• W2000232506 date "2011-01-01" @default.
• W2000232506 modified "2023-10-14" @default.
• W2000232506 title "J-coupling constants for a trialanine peptide as a function of dihedral angles calculated by density functional theory over the full Ramachandran space" @default.
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• W2000232506 doi "https://doi.org/10.1039/c1cp20520j" @default.
• W2000232506 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3538093" @default.
• W2000232506 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21897927" @default.
• W2000232506 hasPublicationYear "2011" @default.
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