Toward a Computational NMR Procedure for Modeling Dipeptide Side-Chain Conformation
Theoretical relationships between the vicinal spin-spin coupling constants (SSCCs) and the ?(1) torsion angles have been studied to predict the conformations of protein side chains. An efficient computational procedure is developed to obtain the conformation of dipeptides through theoretical and experimental SSCCs, Karplus equations, and quantum chemistry methods, and it is applied to three aliphatic hydrophobic residues (Val, Leu, and Ile). Three models are proposed: unimodal-static,...
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