Accurate estimation of free energy differences has enormous applications, from understanding a fundamental biochemical process to rational drug design. Statistical mechanics based approaches, such as alchemical free energy calculations, are proven to be highly accurate in calculating the free energy difference between two chemically welldefined states. In this webinar, I will provide an overview of calculating free energy change due to protein mutation using the opensource PMX software and web server. I will also show results from largescale alchemical calculations of relative and absolute binding free energy for proteinligand systems. In the end, a brief overview of the ongoing development in PMX will be presented.

Sudarshan Behera is a postdoctoral researcher in the Computational Biomolecular Dynamics group, at the Max Planck Institute for Multidisciplinary Sciences, Goettingen. He's involved in developing methods for identifying and tackling convergence issues in nonequilibrium alchemical free energy calculations, as well as in the development of PMX software. Prior to this, he investigated the structure and dynamics of various enzymes using MD and enhanced sampling methods during his Ph. D. at JNCASR, Bangalore, India.