Area of research
Molecular Biology · Materials Chemistry
Research interest
Research interests include Protein Structure and Dynamics, Spectroscopy and Quantum Chemical Studies, Computational Drug Discovery Methods, and Enzyme Structure and Function.
String Method for Protein–Protein Binding Free-Energy Calculations
Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages
Enhanced configurational sampling with hybrid non-equilibrium molecular dynamics–Monte Carlo propagator
Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems