CP2K is a widely used open-source package for atomic and molecular simulations, including AI training data. A new overview ...
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 ...
Quantum systems can simulate molecular interactions at a level of fidelity that classical computers cannot achieve. They can ...
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 ...
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 ...
In silico antibody accessibility analysis indicates that ectodomain epitopes are transiently exposed, while MPER epitopes are virtually always occluded in the pre-fusion trimer.
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