Modeling the conformation of polyphenols and their complexation with polypeptides: self-association of catechin and its complexation with L-proline glycine oligomers.

Over the past 10 years, several scientific thrusts have come together in the study of flavanoids that make it possible to move forward into the study of complexation between polyphenols and polypeptides. Enhanced understanding of the conformational properties of flavanoid monomers and polyflavanoids through molecular modeling, combined with the detailed NMR experimental data now in’ the literature, provide the foundation, l-l3 Recent work using conformational searching techniques with the GMMXprotocol has shown additional detail about the distribution of pseudo equatorial and pseudo low-energy axial conformers in the ensemble, as shown in figure 1. This leads to information about the relationship