This repository contains all the data and scripts required to reproduce the data on the paper:
Rosetta FunFolDes – a general framework for the computational design of functional proteins.
Jaume Bonet, Sarah Wehrle, Karen Schriever, Che Yang, Anne Billet, Fabian Sesterhenn, Andreas Scheck, Freyr Sverrisson, Barbora Veselkova, Sabrina Vollers, Roxanne Lourman, Mélanie Villard, Stéphane Rosset, Thomas Krey, Bruno E. Correia
FunFolDes is part of the Rosetta Suite and can be freely obtained with an academic license.
The three main segments of this repository are:
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01.backbone2motif: Contains all the data and scripts referring to the paper's section Capturing conformational and sequence changes in small protein domains.
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02.backbone2binder: Contains all the data and scripts referring to the paper's section Target-biased folding and design of protein binders.
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03.designs: Contains all the data, scripts and experimental data referring to the designed proteins provided as proof of concept in the article: an RSVF site II carrier (based on 1kx8) and a RSVF site IV carrier (based in TOP7).
Lastly, the folder named resources contains the instructions to build the necessary databases to run the experiments and pieces of RosettaScripts commonly shared by all scripts in the repository executing the FunFolDes protocol.