(505g) Predicting and Engineering Protein Complex Structures, from Antibodies to Glycoproteins

Biological function often arises from the interactions of proteins with other biomolecules, and these interactions are grounded in the three-dimensional structures of the complexes. My lab develops computational tools to study the atomic structure of protein interfaces to explain not only how biological and disease processes work but also how one might alter these processes at the molecular level. Creating computational tools first requires solving problems of basic science including (1) how to sample the myriad conformations available to proteins and (2) how to accurately calculate the energy of each conformation. In this talk, I will discuss our work on protein docking (including capturing backbone conformational changes), antibody-antigen modeling (including the challenging CDR H3 loop and applications to immune repertoires) and carbohydrate modeling (including protein-oligosaccharide docking and engineering of glycotransferases).