GPU Accelerated Molecular Simulations for Computational Drug Design on Oracle Cloud Infrastructure
From Nicole Chan on December 23rd, 2020
Accelerated computational drug discovery is need of the hour. This demo shows a convenient approach of deploying a GPU-enabled instance with GROMACS molecular simulation software on the Oracle Cloud Infrastructure. This instance is then used to simulate the SARS-CoV-2 main protease (a part of the virus being targeted for treating COVID-19 disease) with Nelfinavir drug molecule. We demonstrate the ease with which researchers can perform molecular simulations leveraging highly scalable GPU compute on Oracle Cloud Infrastructure, and speed-up their drug discovery research without making a massive investment in purchasing the latest GPUs.