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 ...
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 ...
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 ...

AI fast-forwards molecular simulations by 10,000-fold

A new AI model has become so good at predicting how molecules evolve over time that, in the future, it could speed up the costly and time-consuming process of testing new drugs. In the long term, this ...