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.

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.

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