Project Leader: Walter Rocchia, PhD
The goal of this project is to improve the accuracy of protein-ligand binding free energy and kinetics. We generate new algorithms based on molecular dynamics and enhanced sampling techniques, which can provide an accurate estimation of thermodynamic and kinetic quantities related to ligand-protein binding. Ad hoc strategies for improving the scalability and the efficiency of new codes on highly parallel hardware architectures are developed in order to extend the capabilities of present-day simulation techniques.
