TY - JOUR
T1 - Rosettascripts
T2 - A scripting language interface to the Rosetta Macromolecular modeling suite
AU - Fleishman, Sarel J.
AU - Leaver-Fay, Andrew
AU - Corn, Jacob E.
AU - Strauch, Eva Maria
AU - Khare, Sagar D.
AU - Koga, Nobuyasu
AU - Ashworth, Justin
AU - Murphy, Paul
AU - Richter, Florian
AU - Lemmon, Gordon
AU - Meiler, Jens
AU - Baker, David
PY - 2011
Y1 - 2011
N2 - 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.
AB - 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.
UR - https://www.scopus.com/pages/publications/79959615159
U2 - 10.1371/journal.pone.0020161
DO - 10.1371/journal.pone.0020161
M3 - Article
C2 - 21731610
AN - SCOPUS:79959615159
SN - 1932-6203
VL - 6
JO - PloS one
JF - PloS one
IS - 6
M1 - e20161
ER -