Meet the Researcher: Gregory A. Voth, Developing New Methods for Molecular Dynamics Simulations
This month, we spotlight Gregory A. Voth, Distinguished Professor at the Department of Chemistry, The University of Chicago. … Read more
Tag Archives: Molecular Dynamics
Inception Spotlight: Synvivia Developing a Protein Switch for COVID-19
Synthetic biology startup Synvivia showcased protein switches being developed to control engineered organisms and aid in drug discovery for COVID-19. … Read more
Folding@Home Crowdsources GPU-accelerated exaFLOP Supercomputer for COVID-19 Research
To help tackle COVID-19, the long-running Folding@Home program, a distributed computing project for simulating protein dynamics, hit a breakthrough by achieving more than an exaflop of processing power. That’s more than 1,000,000,000,000,000,000 operations per second, all through crowdsourcing efforts. … Read more
Developer Blog: Creating Faster Molecular Dynamics Simulations with GROMACS 2020
GROMACS—one of the most widely used HPC applications— has received a major upgrade with the release of GROMACS 2020. The new version includes exciting new performance improvements resulting from a long-term collaboration between NVIDIA and the core GROMACS developers. … Read more
Oak Ridge National Laboratory Scientists Identify Compounds That Could Shed More Light on the Coronavirus
To help respond to the COVID-19 coronavirus outbreak, researchers at the Oak Ridge National Laboratory (ORNL) are using the world’s fastest supercomputer to identify compounds that may effectively combat the virus. … Read more
Nature: Supercharge your Research with a GPU
NVIDIA GPUs power the world’s fastest supercomputer, and 20 of the 100 most powerful supercomputing clusters in the world are also powered by them too. … Read more
AI Helps Automate the Drug Discovery Process
Researchers from Google, along with collaborators from academia, announced today they developed a deep learning-based system for identifying protein crystallization, achieving a 94 percent accuracy rate. … Read more
New Physics Research Aims to Answer the Mysteries of the Universe
Physicists from more than a dozen institutions used the power of the GPU-accelerated Titan Supercomputer at Oak Ridge National Laboratory to calculate a subatomic-scale physics problem of measuring the lifetime of neutrons. … Read more
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 of varying porosity and density. The research could help scientists create new materials for water purification, renewable energy, breakthroughs in medicine, drug development, and many more possible applications. The work of combining […] … Read more
23,000 Atoms Mapped for First Time
Scientists used an extremely high-resolution transmission electron microscope to capture 2D projections of the nanoparticle’s structure, and used an algorithm to stitch those together into a 3D reconstruction. … Read more