Working Paper Article Version 2 This version is not peer-reviewed

Macromolecular Modeling and Design in Rosetta: New Methods and Frameworks

Version 1 : Received: 21 April 2019 / Approved: 24 April 2019 / Online: 24 April 2019 (10:16:38 CEST)
Version 2 : Received: 29 April 2019 / Approved: 8 May 2019 / Online: 8 May 2019 (08:24:25 CEST)
Version 3 : Received: 15 October 2019 / Approved: 16 October 2019 / Online: 16 October 2019 (05:40:52 CEST)

A peer-reviewed article of this Preprint also exists.


The Rosetta software suite for macromolecular modeling, docking, and design is widely used in pharmaceutical, industrial, academic, non-profit, and government laboratories. Considering its broad modeling capabilities, Rosetta consistently ranks highly when compared to other leading methods created for highly specialized protein modeling and design tasks. Developed for over two decades by a global community of scientists at more than 60 institutions, Rosetta has undergone multiple refactorings, and now comprises over three million lines of code. Here we discuss the methods developed in the last five years, involving the latest protocols for structure prediction, protein–protein and protein–small molecule docking, protein structure and interface design, loop modeling, the incorporation of various types of experimental data, and modeling of peptides, antibodies and other proteins in the immune system, nucleic acids, non-standard amino acids, carbohydrates, and membrane proteins. We briefly discuss improvements to the energy function, user interfaces, and usability of the ­­software. Rosetta is available at


structure prediction; Rosetta; computational modeling; protein design


Chemistry and Materials Science, Theoretical Chemistry

Comments (0)

We encourage comments and feedback from a broad range of readers. See criteria for comments and our Diversity statement.

Leave a public comment
Send a private comment to the author(s)
* All users must log in before leaving a comment
Views 0
Downloads 0
Comments 0
Metrics 0

Notify me about updates to this article or when a peer-reviewed version is published.
We use cookies on our website to ensure you get the best experience.
Read more about our cookies here.