Vytautas Gapsys (de Groot lab) will be hosted by the Mobley lab at UC Irvine, where he will present his work on calculations of relative ligand-protein affinities using Gromacs+pmx approach. His talk will also cover a free energy scan based on the non-equilibrium protocol covering ~500 ligand modifications across 13 protein-ligand systems, and provide a comparison of the obtained results to FEP+ calculations. The talk will be followed by a few slides to start discussion about absolute free energies and equilibrium vs. non-equilibrium protocol efficiencies. Remote participants can join this seminar via Zoom in real time or watch later on YouTube.
Webinar by Vytautas Gapsys: Benchmarking binding free energy calculations for protein-ligand systems (Aug 21, 2019)
Vytautas Gapsys will give a talk at UC Irvine on Aug 21 at 11 am (PT) on his work on binding free energy calculations.