Dr. Shachi Gosavi
M. Sc., Chemistry, Indian Institute of Technology Bombay.
Ph. D., Physical Chemistry, California Institute of Technology.
University of California San Diego.
Computational Protein Folding and Design Laboratory.
Proteins are the workhorses of life. So, it is important to be able to both predict and engineer their function. Chemically, a protein is a linear chain of amino acids which folds to a unique three-dimensional structure (true for most proteins). This native or folded shape (as seen in the crystal or NMR structure of the protein) is essential for function. In addition, proteins are constantly moving and these dynamics aid binding and allostery. Thus, protein motion, both folding to a unique three-dimensional structure and movement of this structure, facilitates protein function.
Computational molecular dynamics (MD) provides a detailed description of protein motion not often accessible to experiment. I am interested in using simplified protein models and MD simulations to understand the interplay of protein folding and protein function. I will primarily be working on two sets of proteins: the β-trefoil structural family and the serine protease inhibitors (serpins).