CP2K is a widely used open-source package for atomic and molecular simulations, including AI training data. A new overview ...

Recent advances in nucleation dynamics and molecular simulations have considerably refined our understanding of phase transition mechanisms. At its core, nucleation involves the spontaneous formation ...

Sandia National Laboratories announced today a new speed record in molecular dynamics simulation. A collaborative research team ran simulations using the Cerebras Wafer Scale Engine (WSE) processor ...

Wafer Scale Engine Unlocks 1.1 Million Simulations Steps/Sec, Enabling Scientists to Perform Two Years’ Worth of GPU-Based Simulations in a Single Day on Cerebras SUNNYVALE, Calif.--(BUSINESS ...

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 ...

Molten carbon can crystallize into diamond or graphite, but it has been difficult to study this process. New simulations show that graphite can sometimes "hijack" the pathway that would lead to ...

Quantum systems can simulate molecular interactions at a level of fidelity that classical computers cannot achieve. They can ...

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 ...

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In silico antibody accessibility analysis indicates that ectodomain epitopes are transiently exposed, while MPER epitopes are virtually always occluded in the pre-fusion trimer.