Researchers at The University of Manchester have created a physics‑informed machine‑learning model that can run molecular ...

A new study from the Italian Institute of Technology (IIT), in collaboration with Uppsala University (Sweden) and AstraZeneca ...

A milestone report from the University of Kansas appearing this week in the Proceedings of the National Academy of Sciences proposes a new technique for modeling molecular life with computers.

Molecular kinetic modeling in petroleum processing represents a critical advancement in understanding the intricate reaction mechanisms at the molecular level, thereby enhancing process optimisation ...

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 ...

Researchers at the Department of Energy’s SLAC National Accelerator Laboratory have built a generative AI model that ...

COSMIC (molecular conformation space modeling in internal coordinates) can provide important insights into the 3D positioning and activity of molecules to help drive decisions about drug design. While ...

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 ...

A multinational research team led by researchers at Institute of Science Tokyo, RIKEN, and the University of Toronto has ...

An international team led by Einstein Professor Cecilia Clementi in the Department of Physics at Freie Universität Berlin introduces a breakthrough in protein simulation. The study, published in the ...

Researchers have created a groundbreaking physics?informed machine?learning model that can run molecular simulations for ...