AlphaFold2-RAVE: From Sequence to Boltzmann Ranking.

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.

SUBMITTER: Vani BP 

PROVIDER: S-EPMC10524496 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature