Employ molecular modeling methodology, such as docking, MD simulations and Free energy calculations, to design and characterize the mechanism-of-action of potential drug candidates against neurodegenerative diseases.

Working on the development and application of hybrid molecular modeling methods to improve the determination of structure and dynamics of proteins and protein-ligand complexes. 

Use ab initio calculations to investigate the conformational landscape of organic molecules and to characterize the mechanistic pathway of associated reactions.