Simulating how atoms and molecules move over time is a central challenge in computational chemistry and materials science.

Recent breakthroughs in AI, quantum computing, and advanced microscopy are redefining how scientists simulate and visualize molecular systems. New methods capture long-range atomic interactions, model ...

Shown here is an Illustration of predicted binding modes between a large, flexible ligand and its protein receptor, depicting the dynamics influencing the strength of the molecular interactions. By ...

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 test state-of-the-art models on diverse RNA structures, opening doors for RNA-based therapies and drug design Ribonucleic acid (RNA) is one of life’s most versatile molecules, with roles ...

A joint research team between the Center for Quantum Information and Quantum Biology (QIQB) at The University of Osaka and Fixstars Corporation has demonstrated one of the world's largest classical ...

The way a key cellular motor works at an atomic level has been uncovered by simulations conducted by RIKEN biophysicists. This finding, published in the journal Proceedings of the National Academy of ...

Cerebras Systems, the maker of an AI “chip” the size of a pizza box, is making some impressive claims about its AI processing performance. At the recent Supercomputing 24 show, Cerebras announced a ...

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

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 ...