robust methods to sample kinetics

One of the remaining grand challenges in the molecular dynamics simulation field is being able to sample kinetic properties (rate constants, pathways) efficiently. Hence, I have focused my efforts on developing new state-of-the-art methods that will be able to sample kinetics efficiently from molecular dynamics simulations. 

pipeline for drug discovery from force fields to virtual screening

Computer-aided drug discovery is another area of interest of mine, and I plan to contribute to this field with my expertise in enhanced sampling methods for molecular dynamics simulations. 

Figure from Safarian et al. Nat Commun 12 (2021): 5236.

simulations as computational microscopes

With the enhanced sampling methods for molecular dynamics simulations, molecular dynamics simulations are closer to being true microscopes that can look into proteins, biomolecules, and materials at an atomic level and unveil their underlying dynamics and mechanisms. 

Figure from Casalino et al. The International Journal of High Performance Computing Applications April (2021).