A Protocol for the Interpretation of Side-Chain Dynamics Based on NMR Relaxation: Application to Phenylalanines in Antamanide

摘要

A new protocol for the interpretation of NMR relaxation data in terms of intramolecular motion is described. At first, a long molecular dynamics simulation of the system is generated and analyzed with respect to nuclear spin relaxtion-active motional modes. In a second step, an analytical models is conceived on the basis of the computational results. Finally, the model parameters are determined numerically by a least-squares fit to the experimental NMR data.