Tag: Drug Discovery

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 […]

Quantum mechanics meets drug discovery: QSimulate’s latest advancements in QM-based FEP simulation are poised to transform the industry. Our blog post takes you on a journey through the groundbreaking science and innovative software that are redefining the future of drug design.

In the race to deliver precision medicine, time is of the essence. Caris Life Sciences, a pioneer in this field, leveraged AWS Batch to build a highly scalable solution that processed hundreds of thousands of genomic samples in record time. Discover how they achieved this remarkable feat and the key services that powered their breakthrough.

Check out this new post to learn about identity options for Research and Engineering Studio on AWS. Understanding choices for SAML IdPs and Active Directory will help you plan secure VDI access.

Don’t settle for one-size-fits-all HPC. Unlock the power of custom AMIs in AWS Parallel Computing Service. Discover why tailored images are crucial for security, performance, and your workflows

If you run molecular dynamics simulations, you need to read this. We walk through running benchmarks of popular apps like GROMACS and LAMMPS on new Hpc7g instances and Graviton3E processors. The results – up to 35% better vector performance versus Graviton3! Learn how to optimize your own workflows.

This post was contributed by Doruk Ozturk and Ankur Srivastava at AWS, and Neel Patel at NVIDIA. Introduction Drug discovery is a long and expensive process. Pharmaceutical companies must sift through thousands of compound possibilities to find potential new drugs to treat diseases. This process takes multiple years and costs billions of dollars, with the […]

Heads up AWS Batch users! Learn how to get notifications when your job queue gets blocked so you can quickly troubleshoot and keep your workflows moving. Details in our blog.

Interested in performing high-accuracy computational chemistry simulations faster? Check out this new post about Promethium, a solution from QC Ware that leverages AWS to accelerate simulations by up to 100x.

Looking to integrate AWS ParallelCluster into an automated workflow? This post shows how to submit and monitor jobs programmatically with Slurm REST API (code examples included).