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While AlphaFold2 is rapidly being adopted as a new standard in protein structure predictions, it is limited to single structures. This can be insufficient for the inherently dynamic world of… Click to show full abstract
While AlphaFold2 is rapidly being adopted as a new standard in protein structure predictions, it is limited to single structures. This can be insufficient for the inherently dynamic world of biomolecules. In this Letter, we propose AlphaFold2-RAVE, an efficient protocol for obtaining Boltzmann-ranked ensembles from sequence. The method uses structural outputs from AlphaFold2 as initializations for artificial intelligence-augmented molecular dynamics. We release the method as an open-source code and demonstrate results on different proteins.
Journal Title: Journal of chemical theory and computation
Year Published: 2023
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