Event Information
Prediction of Protein Functional States by Multi-resolution Protein Modeling
- Abstract:
The detailed characterization of the overall free energy landscape associated with the folding process of a protein is the ultimate goal in protein folding studies. Modern experimental techniques provide accurate thermodynamic and kinetic measurements on restricted regions of a protein landscape. Although simplified protein models can access larger regions of the landscape, they are oftentimes built on assumptions and approximations that affect the accuracy of the results. In the past few years we have developed new methodologies that combine the complementary strengths of theory and experiment for a more complete characterization of a protein folding landscape at multiple resolutions. We present the results we have recently obtained on the active state of Photoactive Yellow Protein, by combining quantum chemistry, all-atom molecular dynamics, and coarse grained protein modeling.
Host: David Beratan
Chemistry Seminar