High Throughput Molecular Dynamics for Drug Discovery
CompBioMed Webinar #5 will be presented by Universitat Pompeu Fabra (UPF) on 25 October 2018 11am BST/ 12pm CEST.
Molecular dynamics (MD) simulations are used to capture dynamic processes of proteins across different timescales, with atomistic detail. The recent software and hardware innovations have decreased the computational cost of classical MD simulations, which can now be performed in a high-throughput manner. This has allowed MD simulations to play a relevant role in drug discovery. In this webinar we will talk about the advances and methodologies behind high-throughput simulations, and we will show how to easily prepare and set up a system to study protein-ligand binding and compute its binding properties.
Presentation given by:
Adria Perez (Research Fellow at the Computational Science group GRIB, at UPF)
This webinar series is run in collaboration with the VPH Institute