Training workshop: Alchemical Free Energy Calculations with BioSimSpace

Would you like to learn how to use open-source software to compute protein-ligand binding affinities with molecular dynamics simulations? Are you familiar with free energy methods but need a solution to automate the setup and analysis of a large number of calculations?

OpenBioSim will deliver a training workshop on Alchemical Free Energy Calculations with the BioSimSpace interoperable python framework for molecular simulations on September 26. The workshop will provide an introduction to alchemical free energy calculations targeting newcomers to the field, and then tackle two advanced topics: building interoperable pipelines for relative binding free energy calculations, and for absolute binding free energy calculations.

This workshop will be delivered in a hybrid format as part of CCPBioSim’s annual training week held at the University of Leeds between Mon Sep 25 – Fri Sep 29. The training week will cover many topics of interest in biomolecular modeling, including python programming, docking, Amber simulations, entropy calculations, and open force-fields.

The workshop is free, but the number of places is limited. Delegates should follow the registration instructions on the training week page. The deadline for registration is September 1st.

Written by Julien Michel.