A view inside the trapped-ion quantum computer that carried out a first-of-its-kind simulation of molecular chemistry. A single atom has performed the first full quantum simulations of how certain ...

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 ...

Beauty R&D is shifting toward “materials intelligence,” using AI and atom-level simulation to model ingredient interactions, ...

A web platform uses a chatbot to enable any chemist -- including undergraduate chemistry majors -- to configure and execute complex quantum mechanical simulations through chatting. Advanced ...

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 ...

Automatically numbering and weighting electronic states instead of taking averages improves estimates of target molecular orbitals.

Scientists have developed an AI system that can rapidly predict complex defect patterns in liquid crystals, cutting simulation times from hours to milliseconds. The approach could transform how ...