Modelling and simulation encompass a suite of methodologies for constructing abstract or mathematical representations of complex systems and executing them on computational platforms to predict ...

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 ...

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 ...

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 ...