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Published April 21, 2022 | Version v1
Presentation Open

BioExcel Webinar #63: Gromacs/pmx for large scale alchemical protein-ligand binding affinity screening

Creators

  • 1. MPI for Multidisciplinary Sciences

Description

Alchemical free energy calculations have come of age. Based on rigorous first principles of statistical mechanics, these calculations explore physical paths not experimentally accessible and provide unprecedented accuracy in the prediction of processes as diverse as protein thermostability and ligand binding free energies. In the talk I will cover the latest developments in pmx focusing on the protein-ligand binding affinity calculations. I will present the results from the large scale relative and absolute binding free energy calculations. I will also discuss efficiency and performance-to-price ratio of such simulations when run in an HPC center and in the cloud infrastructure.

Files

pmx_webinar_2022.pdf

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Additional details

Funding

BioExcel-2 – BioExcel Centre of Excellence for ComputationalBiomolecular Research 823830
European Commission