Computer Simulation of 2D-NMR (NOESY) Spectra and Polypeptide StructureDetermination

摘要

This paper is to introduce a new method to analyze the NOESY NMR spectrum. Thisis a method for automatized fitting of simulated NOESY spectra to experimental ones. The purpose is to determine the structure and dynamics of macromolecules. The performance of the method is demonstrated on 10 residues long fragments of the BPTI molecules. The idea of this method was taken from the work resulting from our prior Army support (Sugar, I. P. (1991) J. Phys. Chem.95, 7508-7515). The set of optimization parameters including the dihedral angles and the correlation times is selected to minimize the deviation between the theoretical and experimental NOESY spectra. It is found that the buildup curves of the off-diagonal peaks of the NOESY spectra are sensitive to the structure and dynamics of polypeptides.... Biophysics.