Sukanya Sasmal

Sukanya obtained her undergraduate degree in Chemical Engineering from Indian Institute of Technology, Kharagpur in India where she worked on developing droplet-based microfluidic devices for studying protein aggregation. She did her PhD from University of California, Berkeley. Her dissertation research was on understanding intrinsically disordered proteins, in particular the Alzheimer’s amyloid-beta peptide and  amyloid fibril aggregation using all-atom and coarse-grained molecular dynamic simulations. In the Mobley lab, she is focusing on using molecular simulations and modeling to better understand protein-ligand interactions. Her projects are listed below-

1) Predicting the probability of different binding modes for flexible ligands using an non-equilibrium candidate Monte Carlo method (BLUES)

2) Structure based drug design using a combination of docking and binding free energy methods for protein targets.

3) Predicting protein-ligand binding poses and relative binding free energies(RBFE)  for the 2018 D3R grand challenge . The RBFE calculations will be performed using alchemical free energy calculations in Amber18.

4) Predicting free energy differences between different loop conformations.