Molecular Dynamics

Illustration representing drug discovery.
Oct 23, 2024

Optimizing Drug Discovery with CUDA Graphs, Coroutines, and GPU Workflows

Pharmaceutical research demands fast, efficient simulations to predict how molecules interact, speeding up drug discovery. Jiqun Tu, a senior developer...
2 MIN READ
Jun 28, 2023

Optimizing CUDA Memory Transfers with NVIDIA Nsight Systems

NVIDIA Nsight Systems is a comprehensive tool for tracking application performance across CPU and GPU resources. It helps ensure that hardware is being...
10 MIN READ
Biomolecule
Apr 14, 2023

A Guide to CUDA Graphs in GROMACS 2023

GPUs continue to get faster with each new generation, and it is often the case that each activity on the GPU (such as a kernel or memory copy) completes very...
13 MIN READ
Feb 09, 2023

Massively Improved Multi-node NVIDIA GPU Scalability with GROMACS

GROMACS, a scientific software package widely used for simulating biomolecular systems, plays a crucial role in comprehending important biological processes...
8 MIN READ
Jan 20, 2022

Scientists Develop 3D Simulation of a Living Cell

Researchers developed GPU-accelerated software to simulate a 2-billion-atom cell that metabolizes and grows like a living cell.
1 MIN READ
Nov 15, 2021

Accelerated Molecular Simulation Using Deep Potential Workflow with NGC

Molecular simulation communities have faced the accuracy-versus-efficiency dilemma in modeling the potential energy surface and interatomic forces for decades....
15 MIN READ
Molecular structure graphic.
Nov 03, 2021

OpenEye Scientific’s OMEGA Generates 3D Molecular Conformers for Drug Design 30X Faster with NVIDIA

Computational molecular design involves compute-intense calculations that require exceptional processing power.  Whether working in pharmaceuticals,...
3 MIN READ
Screenshot of a 3D character in an animated movie.
Oct 19, 2021

Explore the Latest in Graphics with Professional Visualization Sessions at NVIDIA GTC

The latest breakthroughs in graphics technologies are elevating workflows across industries—and you can experience it all at the NVIDIA GTC, begins November...
3 MIN READ
Logo for GROMACS
Oct 08, 2021

Maximizing GROMACS Throughput with Multiple Simulations per GPU Using MPS and MIG

GROMACS, a simulation package for biomolecular systems, is one of the most highly used scientific software applications worldwide, and a key tool in...
19 MIN READ
Jul 21, 2021

Predicting Protein Structures with Deep Learning

Solving a mystery that stumped scientists for decades, last November a group of computational biologists from Alphabet’s DeepMind used AI to predict a...
3 MIN READ
Jun 23, 2021

Achieve up to 75% Performance Improvement for Communication Intensive HPC Applications with NVTAGS

Many GPU-accelerated HPC applications spend a substantial portion of their time in non-uniform, GPU-to-GPU communications. Additionally, in many HPC systems,...
2 MIN READ
May 05, 2021

New on NGC: New and Updated HPC Containers on the NGC Catalog

A container is a portable unit of software that combines the application and all its dependencies into a single package that is agnostic to the underlying host...
2 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 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
Oct 28, 2020

Meet the Researcher: Gregory A. Voth, Developing New Methods for Molecular Dynamics Simulations

‘Meet the Researcher’ is a monthly series in which we spotlight different researchers in academia who are using NVIDIA technology to accelerate their work....
5 MIN READ