Research Projects Involved

An end-to-end workflow to predict the conformation of ternary complex structures , starting from Protein-of-Interest, a choice of E3 ligase and PROTAC molecules interacting with both the proteins.

Sophisticated workflow development to enumerate libraries of molecules, either by changing side chains , or altering the core, using chemical information as well as generative modeling tools.

This study was to investigate the use of non-linear alchemical pathways to efficiently sample complex conformational space in protein-ligand binding interactions, especially in case of enclosed binding cavity

Modify an implicit solvent model to inform the presence of energetically unfavorable water molecules at the binding site , from the thermodynamic data obtained from explicit solvent simulations.