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.

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 ...

"We want to understand how molecules move, twist and function," said Jesse Hall, a physics doctoral candidate who worked with theoretical physical chemistry professor Marina Guenza to develop the new ...

Quantum systems can simulate molecular interactions at a level of fidelity that classical computers cannot achieve. They can ...

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 ...

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 ...

Conducting polymers have emerged as a pivotal class of materials for advanced optoelectronic applications owing to their tunable molecular structure, ...