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Presentation . 2019
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Presentation . 2019
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https://dx.doi.org/10.5281/zen...
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Binding free energy calculations for protein-ligand systems

descriptionPublicationkeyboard_double_arrow_right Presentation , Other literature type 13 Sep 2019Publisher:Zenodo
Authors: Gapsys, Vytautas;

doi: 10.5281/zenodo.3420778 , 10.5281/zenodo.3407848 , 10.5281/zenodo.3407847

Binding free energy calculations for protein-ligand systems

Abstract

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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Keywords

FEP+, Binding free energy, pmx, OFFwebinar, Non-equilibrium processes, Gromacs, Protein-ligand systems

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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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