NMR structures of biological macromolecules

Computational Protocol to Evaluate Side-Chain Vicinal Spin–Spin Coupling Constants and Karplus Equation in Amino Acids: Alanine Dipeptide Model

“…The Fourier coefficients, C n and S n , have been derived in many ways. Generally, the experimental SSCCs are fitted to torsional angles obtained from high-resolution X-ray crystallography and for specific substituent patterns. ,,− Alternatively, Schmidt et al obtained both Fourier coefficients and torsional angles from a redundant set of experimental SSCCs using a self-consistent method. , A less explored approach consists of the employment of theoretical SSCCs and torsional angles to obtain Karplus equations for biomolecules . Once these Fourier series, also called extended Karplus equations, have been obtained and parametrized, they can be used to predict, for instance, the side-chain conformation.…”