U.S.-Mexico Cooperative Science: Theoretical Investigation of Immunoglobulin Loop Structure

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9416589 Hermans This Americas Program award will support a collaborative research project between Dr. Jan Hermans, University of North Carolina, Chapel Hill, and Dr. Francisco Lara Ochoa, Universidad Autonoma Nacional de Mexico, focusing on complementary studies of loop structures in antibodies. Methods for study of conformational stability of biological macromolecules with molecular dynamics simulation will be applied to problems of the conformational preferences of hypervariable loops of gamma globulins and related molecules. Calculations will be performed to assess the relative free energies in solution for different conformers of specificity determining loops. This research addresses two important scientific questions: the relation between sequence and structure of immunoglobulin loops and the problem of distinguishing alternate conformations of proteins on the basis of simulations. Answers to these questions will have important consequences for understanding the properties of new immunoglobulin sequences, in the context of protein engineering and disease, and would be a valuable final step in theoretical studies of the so-called protein folding problem, which has been a central question in structural biology for many years. ***