Running 20k simulations in 3 days to accelerate early stage drug discovery with AWS Batch


In this blog post, we’ll describe an ensemble run of 20K simulations to accelerate the drug discovery process, while also optimizing for run time and cost. We used two popular open-source packages — GROMACS, which does a molecular dynamics simulations, and pmx, a free-energy calculation package from the Computational Biomolecular Dynamics Group at Max Planck Institute in Germany.

Read the Post on the AWS Blog Channel