We will use open-source free energy tools and the Galaxy Platform (BRIDGE) to calculate absolute and relative free energies of protein-ligand binding. Setting up free energy molecular simulations, using scripts, the Linux command line and using HPC resources can be complex. Further not all steps are repeatable. With the Galaxy Project platform, BRIDGE and Galaxy Comp Chem we aim to provide a...
Prof. Kevin J. Naidoo (University of Cape Town), Dr Chris Barnett (University of Cape Town), Tharindu Senapathi