Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

Using advanced computer modeling, researchers at the U.S. Department of Energy's Argonne National Laboratory have developed a way to accurately predict the behavior of devices called molecular qubits.

Researchers from the Massachusetts Institute of Technology (MIT) Jameel Clinic for Machine Learning in Health have announced the open-source release of Boltz-2, which now predicts molecular binding ...

A new open-source model of brain metabolism, developed by scientists at École Polytechnique Fédérale de Lausanne (EPFL), has shown how altering key chemicals could restore aged cells to their youthful ...

Genesis’ proprietary foundation model – Pearl – outperforms frontier models, including AlphaFold 3, on key benchmarks that predict utility in real-world drug discovery Pearl’s performance improved ...

A qubit is the delicate, information-processing heart of a quantum device. In the coming decades, advances in quantum information are expected to give us computers with new, powerful capabilities and ...

Organic light-emitting diodes (OLEDs) have become a cornerstone in display and lighting technologies, driving the demand for efficient organic thermally activated delayed fluorescence (TADF) materials ...

Computational modeling and simulation of nanomaterials strongly complement physical experiments. They enable the prediction of characteristics and processes under conditions difficult to replicate or ...

The investigations of KIT researchers have shown that biomolecular condensates enable fast yet reliable activation of the right genes. “Biomolecular condensates are tiny drops that form in specific ...