BioExcel Webinar: GROMACS-PMX for accurate estimation of free energy differences

BioExcel, the leading European Centre of Excellence for computational biomolecular research, aims to support Life Science academic and industrial researchers in the effective use of HPC biomolecular software and continues BioExcel’s webinar series with its top experts in biomolecular modelling and simulations tools. Welcome!

Webinar: GROMACS-PMX for accurate estimation of free energy differences

Date:June 20, 2023
Time:15:00 CEST (Central European Summer Time) UTC/GMT + 2h
 16:00 EEST (Eastern European Summer Time) UTC/GMT + 3 h
 Please do not forget to take into consideration the different time zones of joining the webinar!
Duration:1 hour
Tool:ZOOM (install the latest Zoom application before the webinar via


Accurate estimation of free energy differences has enormous applications, from understanding a fundamental biochemical process to rational drug design. Statistical mechanics based approaches, such as alchemical free energy calculations, are proven to be highly accurate in calculating the free energy difference between two chemically well-defined states. In this webinar, I will provide an overview of calculating free energy change due to protein mutation using the open-source PMX software and web server. I will also show results from large-scale alchemical calculations of relative and absolute binding free energy for protein-ligand systems. In the end, a brief overview of the ongoing development in PMX will be presented.


  •  Sudarshan Behera (Max Planck Institute for Multidisciplinary Sciences, Goettingen)

More information on the presenter in the presenters tab!


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