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 ...

Computational chemistry and molecular modeling form the backbone of modern theoretical and applied chemical science. These fields utilise advanced quantum mechanical methods and simulation techniques ...

Open Molecules 2025, an unprecedented dataset of molecular simulations, has been released to the scientific community, paving the way for the development of machine learning tools that can accurately ...

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 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 ...

Members of the Nobel Committee for Chemistry hold a model of a metal-organic framework during the 2025 prize announcement in Stockholm on October 8. Jonathan Nackstrand / AFP via Getty Images Three ...

Template-assisted synthesis dramatically improves the yield of functionalized oligophenylene cages, report researchers from Japan. By using covalent templates to guide a six-fold Suzuki–Miyaura ...

The Nobel Prize in chemistry was awarded Wednesday to a trio of researchers for their work in developing porous molecular structures that can be used in addressing major global challenges, including ...