AWS HPC Blog
Tag: Protein Folding
Dataset of protein-ligand complexes now available in the Registry of Open Data on AWS
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 […]
How Novo Nordisk, Columbia University and AWS collaborated to create OpenFold3 with the OpenFold AI Consortium
In this blog post, we’re excited to share how Novo Nordisk, Columbia University and AWS collaborated to create OpenFold3, a state-of-the-art protein structure prediction model, using cost-effective and scalable bioinformatics solutions on AWS.
Run protein folding on AWS with Quantori
Curious about running AI-powered protein folding analyses on AWS? Quantori’s new solution makes it easy to test generative models and visualize results in your own cloud environment.
Protein language model training with NVIDIA BioNeMo framework on AWS ParallelCluster
In this new post, we discuss pre-training ESM-1nv for protein language modeling with NVIDIA BioNeMo on AWS. Learn how you can efficiently deploy and customize generative models like ESM-1nv on GPU clusters with ParallelCluster. Whether you’re studying protein sequences, predicting properties, or discovering new therapeutics, this post has tips to accelerate your protein AI workloads on the cloud.
EFA: how fixing one thing, led to an improvement for … everyone
Today, we’re diving deep into the open-source frameworks that move MPI messages around, and showing you how work we did in the Open MPI and libfabrics community lead to an improvement for EFA users – and everyone else, too.
Running protein structure prediction at scale using a web interface for researchers
Today, we’ll show you our open-source sample implementation of a web frontend and cloud HPC backend to support researchers using AI tools like AlphaFold for drug discovery and design.
How Evolvere Biosciences performs macromolecule design on AWS
In this blog post, we catch a glimpse into drug discovery to see how Evolvere Biosciences has deployed a customized architecture w/ AWS Batch and Nextflow to quickly and easily run its macromolecule design pipeline.
Optimize Protein Folding Costs with OpenFold on AWS Batch
In this post, we describe how to orchestrate protein folding jobs on AWS Batch. We also compare the performance of OpenFold and AlphaFold on a set of public targets. Finally, we will discuss how to optimize your protein folding costs.