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 ...

More than 20% of the workload on the world's 500 fastest supercomputers is spent simulating how atoms and molecules move—with applications ranging from material design to identifying drug interactions ...

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 ...