Area of research
Molecular Biology · Physical and Theoretical Chemistry
Research interest
Research interests include Protein Structure and Dynamics, Crystallography and molecular interactions, Computational Drug Discovery Methods, and DNA and Nucleic Acid Chemistry.
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
WESTPA: An Interoperable, Highly Scalable Software Package for Weighted Ensemble Simulation and Analysis
Enhanced Ligand Sampling for Relative Protein–Ligand Binding Free Energy Calculations
Protocols Utilizing Constant pH Molecular Dynamics to Compute pH-Dependent Binding Free Energies
Accelerated Adaptive Integration Method
Improving the Efficiency of Free Energy Calculations in the Amber Molecular Dynamics Package