RosettaScripts: A Scripting Language Interface to the Rosetta Macromolecular Modeling Suite

Sarel J Fleishman, Andrew Leaver-Fay, Jacob E Corn, Eva-Maria Strauch, Sagar D Khare, Nobuyasu Koga, Justin Ashworth, Paul Murphy, Florian Richter, Gordon Lemmon, Jens Meiler and David Baker

PLOS ONE, 2011, vol. 6, issue 6, 1-10

Abstract: Macromolecular modeling and design are increasingly useful in basic research, biotechnology, and teaching. However, the absence of a user-friendly modeling framework that provides access to a wide range of modeling capabilities is hampering the wider adoption of computational methods by non-experts. RosettaScripts is an XML-like language for specifying modeling tasks in the Rosetta framework. RosettaScripts provides access to protocol-level functionalities, such as rigid-body docking and sequence redesign, and allows fast testing and deployment of complex protocols without need for modifying or recompiling the underlying C++ code. We illustrate these capabilities with RosettaScripts protocols for the stabilization of proteins, the generation of computationally constrained libraries for experimental selection of higher-affinity binding proteins, loop remodeling, small-molecule ligand docking, design of ligand-binding proteins, and specificity redesign in DNA-binding proteins.

Date: 2011
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Persistent link: https://EconPapers.repec.org/RePEc:plo:pone00:0020161

DOI: 10.1371/journal.pone.0020161

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