A recent study carried out my a group from MIT has introduced MDGen, a generative modeling approach for molecular dynamics ...

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 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 web platform uses a chatbot to enable any chemist -- including undergraduate chemistry majors -- to configure and execute complex quantum mechanical simulations through chatting. Advanced ...

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 ...