This research area employs molecular dynamics (MD) simulations to unravel the intricate behaviour of molecules at the juncture between vapour and liquid phases. MD simulations provide atomistic ...

Researchers from BIFOLD and Google DeepMind have developed MD-ET, a transformer-based molecular dynamics model that omits traditional physics constraints like energy conservation and equivariance.

Jian Jiang's team at the Institute of Chemistry, Chinese Academy of Sciences, recently published an article that focuses on the core bottlenecks of ...

The new AI-powered workflow helps scientists identify which plant genes control the best microbial partnerships. This accelerates the engineering of microbiomes that help plants grow faster, require ...

Researchers have made a meaningful advance in the simulation of molecular electron transfer -- a fundamental process underpinning countless physical, chemical and biological processes. The study ...

Researchers at the Center for Computational Sciences, University of Tsukuba, have developed an accessible platform to overcome the limitations of conventional static docking simulations, offering new ...

A simple transformer-based model challenges the role of physical constraints in molecular dynamics simulations Simulating how atoms and molecules move over time is a central challenge in computational ...