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Updated: Jul 30, 2025

Author Spotlight: A Computational Approach to Decipher Amino Acid Preferences in Multispecific Protein-Protein Interactions
Published on: January 26, 2024
AlphaFold2-RAVE: From Sequence to Boltzmann Ranking
Bodhi P Vani1, Akashnathan Aranganathan2, Dedi Wang2
1Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742, United States.
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.
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