Computational Chemistry / Materials Science

Jun 04, 2025

Maximizing OpenMM Molecular Dynamics Throughput with NVIDIA Multi-Process Service

Molecular dynamics (MD) simulations model atomic interactions over time and require significant computational power. However, many simulations have small...
7 MIN READ
May 08, 2025

Spotlight: Accelerating the Discovery of New Battery Materials with SES AI's Molecular Universe

From the Stone Age to the digital era, materials have been the foundation of our civilization across all epochs. Today, finding new materials leads to progress...
7 MIN READ
Decorative image of a car at night.
Mar 25, 2025

Accelerating the Future of Transportation with SES AI's NVIDIA-Powered Innovation for Electric Vehicles

Electric vehicles (EVs) are transforming transportation, but challenges such as cost, longevity, and range remain barriers to widespread adoption. At the heart...
6 MIN READ
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