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

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


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.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • DNA-Binding Proteins / chemistry
  • Ligands
  • Models, Molecular*
  • Programming Languages*
  • Protein Conformation
  • Software*
  • User-Computer Interface*


  • DNA-Binding Proteins
  • Ligands