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Homemolecular dynamics

molecular dynamics

Compute

2021 Could Be the Year of Quantum Drug Discovery

January 11, 2021 Nicole Hemsoth 1

While this new year might not mark the moment when the first drugs are discovered via molecular dynamics simulations running on a full-scale quantum, there are several signs that a number of important collaborations between the few quantum vendors and major biotech companies are announced. …

Compute

Gordon Bell Prize Winners Leverage Machine Learning For Molecular Dynamics

November 23, 2020 Jeffrey Burt 0

For more than three decades, researchers have used a particular simulation method for molecular dynamics called Ab initio molecular dynamics, or AIMD, which has proven itself to be the method most accurate for analyzing how atoms and molecules move and interact over a fixed time period. …

HPC

The Evolution of NAMD: A Scalability Story from Single-Core to GPU Boosted

February 26, 2018 0

On today’s episode of “The Interview” with The Next Platform, we take a look at the evolution of the NAMD molecular dynamics and how the introduction of GPU computing upended performance expectations and set the stage for new metrics now that the Volta GPU architecture will be available on large supercomputers like the Summit machine coming to Oak Ridge National Lab. …

Compute

A MapReduce Accelerator to Tackle Molecular Dynamics

August 8, 2017 Nicole Hemsoth 0

Novel architectures are born out of necessity and for some applications, including molecular dynamics, there have been endless attempts to push parallel performance. …

Code

Molecular Dynamics a Next Frontier for FPGA Acceleration

January 10, 2017 Nicole Hemsoth 3

Molecular dynamics codes have a wide range of uses across scientific research and represent a target base for a variety of accelerators and approaches, from GPUs to custom ASICs. …

About

The Next Platform is published by Stackhouse Publishing Inc in partnership with the UK’s top technology publication, The Register.

It offers in-depth coverage of high-end computing at large enterprises, supercomputing centers, hyperscale data centers, and public clouds. Read more…

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