Computational Chemistry / Materials Science

Nov 15, 2022
Scaling VASP with NVIDIA Magnum IO
You could make an argument that the history of civilization and technological advancement is the history of the search and discovery of materials. Ages are...
22 MIN READ

Mar 17, 2021
GTC 21: Top 5 High Performance Computing Technical Sessions
From weather forecasting and energy exploration, to computational chemistry and molecular dynamics, NVIDIA compute and networking technologies are optimizing...
3 MIN READ

Mar 11, 2021
New on the NVIDIA NGC Catalog: Riva AI, Updates to TensorFlow and PyTorch Containers, plus a New HPC Quantum Espresso Container
The NVIDIA NGC catalog is a hub for GPU-optimized deep learning, machine learning and high-performance computing (HPC) applications. With highly performant...
2 MIN READ

Mar 04, 2021
Supercomputing Demystifies How Metals Crystallize at Atomic Scale
Simulations by Lawrence Livermore National Laboratory researchers have uncovered a new mechanism for freezing in metals, advancing scientists’ understanding...
2 MIN READ

Nov 17, 2020
Creating Visualizations of Large Molecular Systems using NVIDIA Omniverse
Wouldn’t it be amazing if you could create beautiful and immersive scientific visualizations of large and dynamic simulations like Folding@Home’s simulation...
5 MIN READ

Nov 16, 2020
Building and Deploying HPC Applications using NVIDIA HPC SDK from the NVIDIA NGC Catalog
HPC development environments are typically complex configurations composed of multiple software packages, each providing unique capabilities. In addition to the...
17 MIN READ

Oct 02, 2020
Analyzing Genome Sequence Data on AWS with WekaFS and NVIDIA Clara Parabricks Pipelines
Whole genome sequencing has become an important and foundational part of genomic research, enabling researchers to identify genetic signatures associated with...
12 MIN READ

Jun 24, 2020
Delivering up to 9X the Throughput with NAMD v3 and NVIDIA A100 GPU
NAMD, a widely used parallel molecular dynamics simulation engine, was one of the first CUDA-accelerated applications. Throughout the early evolution of...
14 MIN READ

Jun 16, 2020
Meet the Researcher, Jean-Philip Piquemal, Accelerating HPC for Molecular Dynamics Simulations
“Meet the Researcher” is a series in which we spotlight different researchers in academia who are using GPUs to accelerate their work. This week, we...
4 MIN READ

May 26, 2020
GPU-Accelerated Biomolecular Simulations and AI-Powered Chemistry
Molecular dynamics simulations and AI-powered computational chemistry are playing a key role in the fight against COVID-19, providing atomic-scale insights to...
2 MIN READ

Oct 01, 2018
New OpenACC Online Course Will Help You Quickly Accelerate Your Code on GPUs
In the age of Exascale, scientists are striving to use the latest generation of supercomputers to do more science faster. At the same time many researchers find…
2 MIN READ

May 18, 2018
Improving Biomolecular Design with GPU-Accelerated Supercomputers
For the first time ever, chemists from the University of California, San Diego designed a two-dimensional protein crystal simulation that toggles between states...
2 MIN READ

Aug 03, 2017
Major Upgrade to National Institutes of Health Supercomputer
The Biowulf supercomputer at the National Institutes of Health (NIH) received an upgrade with the addition of 144 NVIDIA GPUs to help researchers discover new...
2 MIN READ

Jun 20, 2017
Predicting Bond Energies with AI
University of Notre Dame researchers developed a deep learning-based system that can accurately determine bond energies. “Neural networks can be used to make...
2 MIN READ

Jan 16, 2017
Share Your Science: Fighting Ebola with Supercomputer Simulations
Thomas Cheatham, professor of Medicinal Chemistry and the director of research computing at University of Utah shares how they’re using the GPU-accelerated...
1 MIN READ

Nov 29, 2016
Share Your Science: Understanding Cancer Biology with GPUs
Gil Speyer, Senior Postdoctoral Fellow at the Translational Genomics Research Institute (TGen) shares how NVIDIA technology is accelerating the computer...
1 MIN READ