Accelerated Sampling of Protein Dynamics Using BioEmu-Augmented Molecular Simulation.

Abstract excerpt

Generative models, such as BioEmu, can produce diverse conformational ensembles of proteins; however, determining which predicted states are physiologically relevant and how they are populated remains a major challenge. In particular, it is unclear which conformations correspond to functional states and whether intermediate states and transitions between them can be reliably identified. Here, we investigate these...

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