Abstract
While AlphaFold2 is rapidly being adopted as a new standard in protein structure predictions, it is limited to single structure prediction. This can be insufficient for the inherently dynamic world of biomolecules. Even with recent modifications towards conformational diversity, AlphaFold2 is devoid of providing thermodynamically ranked conformations. AlphaFold2-RAVE is an efficient protocol using the structural outputs from AlphaFold2 as initializations for AI augmented molecular dynamics. These simulations result in Boltzmann ranked ensembles, which we demonstrate on different proteins.
Competing Interest Statement
The authors have declared no competing interest.
Footnotes
Manuscript has two new systems, namely UBA2 domain and GPCR SSTR2.
Copyright
The copyright holder for this preprint is the author/funder, who has granted bioRxiv a license to display the preprint in perpetuity. It is made available under a CC-BY-NC-ND 4.0 International license.