In the pharmaceutical discovery process, understanding a drug’s residence time—the duration a molecule remains bound to its ...

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.

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 ...

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 ...

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 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 ...

Vijayapura: The Centre of Advanced Medical Research (CAMR), in collaboration with the school of applied science and ...

The OpenFold Consortium, a leading open-science initiative developing AI foundation models for biomolecular structure prediction, today announced that Dr. Jan Domanski has joined the consortium as ...