Postdoctoral Scholar - Research Associate

​Deciphering the mechanism of dissolution of Silk Fibroin with cosolutes: MD simulation approach

In silk labs around the world, concentrated aqueous LiBr solution is used to dissolve silk fibroin for further processing and we (at Mondal’s lab) are trying to gain a fundamental understanding of the mechanism and free energetic basis of this process. I have performed unbiased MD simulations and free energy calculations with the available N-terminal crystal structure and modeled large central domains of the silk fibroin. My preliminary free energy calculations indicate that in presence of LiBr both the N-terminal and central domains have a tendency to get denatured. I have also observed changes in secondary structure of the domains during the respective MD-runs. We expect to get an idea about how differently the different domains of silk fibroin interact with cosolutes, in terms of local bulk partition coefficient (Kp), preferential binding coefficient of cosolute over water (Γ) and free energy. The results from molecular simulations will be validated by experimental biophysical characterization. This project is in its initial stage and requires more work to have a concrete outcome.