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.

Theory, computation, and simulation are foundational to modern energy research. Theoretical understanding reveals why materials and systems behave as they do, predicting performance before experiments ...

Simulating how atoms and molecules move over time is a central challenge in computational chemistry and materials science. Classical machine learning approaches to molecular dynamics (MD) encode ...

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 Na+-NQR enzyme is vital for energy production in pathogenic bacteria like the one that causes cholera, making it a highly ...

Temperature adds another challenge. Standard DFT is essentially a zero-temperature approach, so thermal effects must be ...