Computational Methods and Software development
Machine Learning
Membrane Transporters and Pumps
Ion Channels and Receptors
Protein Kinases
Protein folding
Protein-ligand binding
Supramolecular Chirality
Metadynamics
Adaptive Biasing Force (ABF)
Replica Exchange
Umbrella Sampling
Free Energy Perturbation (FEP)
Poisson-Boltzmann
pKa, binding affinity, mutation prediction
Force Field development
Quantum Chemistry, QM/MM
Statistical Thermodynamic theories (QGE)