Determination of Structural Ensembles of Flexible Molecules in Solution from NMR Data Undergoing Spin Diffusion.

Spin diffusion is a formidable problem when interpreting NMR data of chemical compounds. We developed a method to reconstruct the conformational ensemble of flexible molecules displaying spin diffusion, which minimizes the subjective bias in the interpretation of experimental data and which can be used routinely to obtain sets of structures with the correct thermodynamic weights. We showed in the case of a flexible molecule that the correct conformational ensemble is quite different from that obtained with standard methods.