CompBioMed Webinar #5

High Throughput Molecular Dynamics for Drug Discovery

Webinar 5 will be presented by Universitat Pompeu Fabra and is scheduled for 25 October 2018.

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.

More details on this webinar will be added shortly.