AWS HPC Blog

Deva Priyakumar

Author: Deva Priyakumar

Deva Priyakumar is a Professor at the Center for Computational Natural Sciences and Bioinformatics (CCNSB), International Institute of Information Technology Hyderabad (IIITH). He also leads the Technology Innovation Hub (IHub-Data, IIITH) on Data Driven Technologies. Deva completed his PhD in Computational Chemistry and was a Postdoctoral Fellow at the Computer-Aided Drug Design Center, School of Pharmacy, University of Maryland, before starting his own lab at IIIT-H. His areas of research are developing AI/ML based methods for molecule/material design and Healthcare; and applying computational methods to investigate chemical/biological systems and processes.

Dataset of protein-ligand complexes now available in the Registry of Open Data on AWS

by Deva Priyakumar, Beryl Rabindran, Alex Iankoulski, Prathit Chatterjee, Rakesh Srivastava, Ramanathan Sethuraman, Vladimir Aladinskiy, and Yusong Wang on in High Performance Computing Permalink Share

This post was contributed by U. Deva Priyakumar, Rakesh Srivatsava, Prathit Chatterjee, Vladimir Aladinskiy, Ramanathan Sethuraman, Yusong Wang, Alex Iankoulski, and Beryl Rabindran Today, we’re excited to announce the release of a comprehensive dataset featuring molecular dynamics (MD) trajectories for over 16,000 protein-ligand complexes (PLCs). This dataset, now available on AWS as part of the […]