Interpreting Nuclear Magnetic Resonance data

As a result of a collaboration with the NMR group of the Department of Chemistry, CC&B member Guido Tiana has published an article describing a new way to obtain elucidate the conformational fluctuations of small anti-tumoral molecules from the NOE data measured in a NMR experiment. The standard procedure was to transform NOE data into spatial restraints and building computationally the conformation which optimizes these restraints. In physical language, this is a “mean field” approach which, by definition, neglects fluctuations. Instead, the published approach proposes to optimize a potential which is compatible with the available data, and to carry out simulations according to the correct laws of motion of the molecule, thus resulting in an ensemble of conformations which reflect the thermodynamic properties of the system. This approach was applied to peptidomimetic inhibitors of human integrins, which are promising anti-tumoral molecules, allowing one to rationalize their different efficiency, based on their fluctuation properties.

Thermodynamically-Weighted Conformational Ensemble of Cyclic RGD Peptidomimetics From NOE Data
Francesca Vasile, Monica Civera, Laura Belvisi, Donatella Potenza, and Guido Tiana
J. Phys. Chem. B, Just Accepted Manuscript available on pubs.acs.org