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PLoS One. 2011;6(6):e20161. doi: 10.1371/journal.pone.0020161. Epub 2011 Jun 24.

RosettaScripts: a scripting language interface to the Rosetta macromolecular modeling suite.

Author information

1
Department of Biochemistry, University of Washington, Seattle, Washington, United States of America. sarelf@uw.edu

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.

PMID:
21731610
PMCID:
PMC3123292
DOI:
10.1371/journal.pone.0020161
[Indexed for MEDLINE]
Free PMC Article

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