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 ...

A newly developed generative AI model is helping researchers explore protein dynamics with increased speed. The deep learning system, called BioEmu, predicts the full range of conformations a protein ...

Computational analysis using rigidity-theory indicates that activation of the human adenosine A 2A receptor (shown here) is regulated by long-range allosteric communication pathways (highlighted in ...

Researchers from BIFOLD and Google DeepMind have developed MD-ET, a transformer-based molecular dynamics model that achieves state-of-the-art results without encoding traditional physical constraints ...