ROSETTA3: an object-oriented software suite for the simulation and design of macromolecules

• Published in: Methods in enzymology Vol. 487; p. 545
• Main Authors: Leaver-Fay, Andrew, Tyka, Michael, Lewis, Steven M, Lange, Oliver F, Thompson, James, Jacak, Ron, Kaufman, Kristian, Renfrew, P Douglas, Smith, Colin A, Sheffler, Will, Davis, Ian W, Cooper, Seth, Treuille, Adrien, Mandell, Daniel J, Richter, Florian, Ban, Yih-En Andrew, Fleishman, Sarel J, Corn, Jacob E, Kim, David E, Lyskov, Sergey, Berrondo, Monica, Mentzer, Stuart, Popović, Zoran, Havranek, James J, Karanicolas, John, Das, Rhiju, Meiler, Jens, Kortemme, Tanja, Gray, Jeffrey J, Kuhlman, Brian, Baker, David, Bradley, Philip
• Format: Journal Article
• Language: English
• Published: United States 2011
• Subjects: Computer Simulation; DNA - chemistry; Macromolecular Substances - chemistry; Models, Molecular; Software
• ISSN: 1557-7988
• DOI: 10.1016/B978-0-12-381270-4.00019-6

We have recently completed a full re-architecturing of the ROSETTA molecular modeling program, generalizing and expanding its existing functionality. The new architecture enables the rapid prototyping of novel protocols by providing easy-to-use interfaces to powerful tools for molecular modeling. The source code of this rearchitecturing has been released as ROSETTA3 and is freely available for academic use. At the time of its release, it contained 470,000 lines of code. Counting currently unpublished protocols at the time of this writing, the source includes 1,285,000 lines. Its rapid growth is a testament to its ease of use. This chapter describes the requirements for our new architecture, justifies the design decisions, sketches out central classes, and highlights a few of the common tasks that the new software can perform.