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Binding free energy calculations for protein-ligand systems

Gapsys, Vytautas

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.

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