ELUCIDATION OF SOLUTION STRUCTURES BY CONFORMER POPULATION ANALYSIS OF NOE DATA

The elucidation of molecular structures from NOE data may be complicated by the presence of multiple solution conformations. Conformer population analysis (CPA) is a new procedure for obtaining solution structures from NOE data that accommodates multiple conformations and avoids some of the biases inherent in the construction of single structures from NOE distance matrices. The CPA method utilizes trial conformers generated by molecular modeling techniques and solves for the set of conformer populations that yield the most significant best-fit to the NOE data. Simulations of transient NOE experiments and steady state NOE experiments illustrate the method and the factors that influence the qualities of the results.