2026 will be a transformative year in this area — one where force fields redefine the boundaries of atomistic simulation, making previously unthinkable modeling and discoveries routine. With workflows ...

CP2K is a widely used open-source package for atomic and molecular simulations, including AI training data. A new overview outlines its methods and scope. The CP2K package contains apps and algorithms ...

While the concept of quantum computing has been discussed for more than 40 years, only recently have experiments indicated that a practical quantum computer may be possible. Recent developments in ...

The cover image of 10/2024 issue of Bioconjugate Chemistry, displaying a tunable ligand-protected gold nanocluster as a drug delivery system with high affinity to integrin αvβ3, a key regulator of ...

Researchers from Radical AI have published a paper describing TorchSim, a next-generation open-source atomistic simulation engine built entirely in PyTorch. By rewriting the core primitives of ...

The performance of rechargeable batteries is governed by processes deep within their components. A fundamental understanding of electrochemistry, structure–property–performance relationships and the ...

U.S. branch of Japanese AI startup Matlantis, which uses atomic-scale AI-based simulation to accelerate global materials discovery, specializing in computational materials research to drive adoption ...

Design engineers can use AI-driven simulation to overcome bottlenecks and accelerate materials discovery with hybrid workflow approaches.