Binding free energy calculations for protein-ligand systems

Vytautas Gapsys (de Groot lab) was hosted by the Mobley lab at UC Irvine on Aug 21, 2019, where he presented his work on calculations of relative ligand-protein affinities using Gromacs+pmx approach. His talk also covered a free energy scan based on the non-equilibrium protocol covering ~500 ligand modifications across 13 protein-ligand systems, and provided comparison of the obtained results to FEP+ calculations.

The uploaded material contains presenation slides and video.