Conformational dynamics of proanthocyanidins: physical and computational approaches

Abstract

The interaction of plant polyphenols with proteins accounts for a good part of their commercial (e.g., leather manufacture) and biological (e.g., antimicrobial activity) significance. The interplay between observations of physical data such as crystal structure, NMR analyses, and time-resolved fluorescence with results of computational chemistry approaches has been essential to any success the authors have had in this effort. Examples of critical steps that demonstrate the importance of combining physical data with computational chemistry are summarized. Both measurement of physical properties and computational studies are required to make progress in understanding the interactions between polyphenols and proteins.

Citation

Tobiason, Fred L.; Hemingway, Richard W.; Hatano, T. 1998. Conformational dynamics of proanthocyanidins: physical and computational approaches. Phytochemical Society of North America [newsletter]. 38(1). Poster paper 27. [not paged].