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.

Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

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 ...

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

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 ...

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 ...