AI nuclear reactor simulation just cleared a decades-long engineering hurdle: Argonne National Laboratory has embedded a ...

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 ...

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 ...

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 ...