Understanding drug resistance is crucial. Quantum modeling offers insights into molecular interactions, enhancing drug ...

Computational chemistry and molecular modeling form the backbone of modern theoretical and applied chemical science. These fields utilise advanced quantum mechanical methods and simulation techniques ...

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 University of Manchester have created a physics‑informed machine‑learning model that can run molecular simulations for unprecedented lengths of time, even at temperatures as high as ...

Researchers at IBM, the Cleveland Clinic, and Japan’s RIKEN research institute have used quantum ...

Researchers from BIFOLD and Google DeepMind have developed MD-ET, a transformer-based molecular dynamics model that achieves state-of-the-art results without encoding traditional physical constraints ...

Cleveland Clinic, with IBM and Japan's RIKEN, has achieved the largest-ever quantum simulation of protein structure.

Top-view domain representation of the SARS-CoV-2 Spike protein, available in the new BioExcel-CV19 Molecular Dynamics Database. Designed to meet the urgent need for insights into the molecular ...

CuspAI in Cambridge, this medium's reigning Business of the Year, has notched another major coup through an alliance with ...

Molten carbon can form into either diamond or graphite. A new study shows how graphite can sometimes form even under conditions that should lead to diamond. (Getty Images) The graphite found in your ...

Water molecules at the air-water interface alternate in tilt and in a previously overlooked twist angle across the first four ...