Research Interests

• Replica-exchange molecular dynamics (REMD) simulations and enhanced sampling variants such as replica-exchange with solute tempering (REST)
• Biomolecular force field dependence, studied through exhaustive simulations
• Structure ensemble of Alzheimer’s disease Aβ peptides and antimicrobial peptides bound to lipid bilayers
• Force field parameterization of ligands and the impact of ligands on protein structure
• Free energy perturbation (FEP) techniques and ensemble-based drug design
• MM-GBSA
• Application of machine learning to the analysis of simulation data
• Molecular docking