Mathematicians unleash multifold speed boost for supercomputer simulations of molecules

More than 20% of the workload on the world's 500 fastest supercomputers is spent simulating how atoms and molecules move—with applications ranging from material design to identifying drug interactions ...
Nature

Enhancing ReaxFF for molecular dynamics simulations of lithium-ion batteries: an interactive reparameterization protocol

Lithium-ion batteries (LIBs) have become an essential technology for the green economy transition, as they are widely used in portable electronics, electric vehicles, and renewable energy systems. The ...
Drug Target Review

European initiative aims to bring molecular dynamics into mainstream drug discovery

What if the vast amounts of data generated by molecular dynamics simulations could be routinely shared and reused? A new €10 ...
Phys.org

Molecular dynamics simulations use atomistic force field to capture RNA folding with high accuracy

Ribonucleic acid (RNA) is one of life's most versatile molecules, with roles going far beyond being a messenger of genetic code, as it is fundamentally involved in gene regulation, processing, and ...
Nanowerk

Understanding Molecular Dynamics Simulations in Nanotechnology

Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...
Nature

Molecular dynamics simulation of hybrid structure and mechanical properties of DLC/Ni-DLC thin films

To improve the mechanical properties of the rolling body surface of wind power bearings, extend its service life. In this study, a large-scale molecular/atomic parallel processor LAMMPS was introduced ...