U.S.-France Cooperative Research: The Multiple-Minima Problem in Molecular Recognition

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This three-year award supports cooperative research in biophysics between Harold Scheraga of Cornell University and Bernard Maigret at the Louis Pasteur University in Strasbourg, France. The cooperation deals with the theoretical and computational aspects of protein structure with particular emphasis on protein conformation and folding, the so-called multiple-minima problem. The objective of their research is to develop methods for computing the stable comformations of proteins and protein complexes from their amino acid sequences utilizing enhanced x-ray diffraction and Nuclear Magnetic Resonance (NMR). Methodology based on exposed surface areas of proteins will be used to screen out undesirable conformations. Dr. Scheraga and his research group bring to the collaboration expertise in NMR, energy minimization and Monte Carlo computations. This is complemented by French expertise in neural networks, surface area and Monte Carlo computations. Their ultimate goal is to resolve the multiple- minima problem and develop techniques for prediction of protein structure. Knowledge of the protein structure is central to the fundamental understanding of biological processes. The ability to predict structure will advance our understanding of protein behavior and the principles that determine these structures. In the long term, a computational model of protein structure will make it possible to utilize protein engineering in designing new enzymes, and possibly new drugs.