Computer simulations are most often used as a guide so chemists can more efficiently work out the exact details of a general reaction idea they have in mind—much like a compass helps guide an explorer ...

Credit: Journal of the American Chemical Society (2025). DOI: 10.1021/jacs.5c03336 Researchers at the University of Sydney have successfully performed a quantum simulation of chemical dynamics with ...

Scientists have discovered that a known practice in information technology can also be applied to chemistry. Researchers found that to enhance the sampling in chemical simulations, all you need to do ...

Simulations Plus SLP recently announced that it has partnered with the Institute of Medical Biology of the Polish Academy of Sciences (IMB PAS) to design new compounds for the RORγ/RORγT nuclear ...

Few people would be overjoyed at the prospect of working in a computational facility at night. But in 1982, Monica Olvera de la Cruz was doing it with a smile on her face. Back then, she was a PhD ...

Honeybees are essential pollinators for agriculture and natural ecosystems. Stressors like climate change, habitat loss and pesticide exposure threaten their ability to forage for pollen, a critical ...

Reaction design framework proposed by computations leads to the discovery of a wealth of reactions, opening new paths for drug development. Computer simulations are most often used as a guide, so ...