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Please use this identifier to cite or link to this item: http://hdl.handle.net/10023/3160
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Hagelueken2012ApplMagReson42MtsslWizard.pdf940.82 kBAdobe PDFView/Open
Title: MtsslWizard : in silico spin-labelling and generation of distance distributions in PyMOL
Authors: Hageluken, Gregor
Ward, Richard James
Naismith, Jim
Schiemann, Olav
Keywords: QD Chemistry
Issue Date: Apr-2012
Citation: Hageluken , G , Ward , R J , Naismith , J & Schiemann , O 2012 , ' MtsslWizard : in silico spin-labelling and generation of distance distributions in PyMOL ' Applied Magnetic Resonance , vol 42 , no. 3 , pp. 377-391 .
Abstract: MtsslWizard is a computer program, which operates as a plugin for the PyMOL molecular graphics system. MtsslWizard estimates distances between spin labels on proteins quickly with user configurable options through a simple graphical interface. The program searches for ensembles of possible MTSSL conformations that do not clash with a static model of the protein. Options include restricting the search procedure to published rotamer libraries of MTSSL or scoring for contacts with protein. Once conformations are assigned, distance distributions between two or more sites are calculated, displayed and can be exported to other software. The program's use is evaluated in a number of challenging test cases and its performance discussed. The strength of the program is its accuracy and simplicity.
Version: Publisher PDF
Status: Peer reviewed
URI: http://hdl.handle.net/10023/3160
DOI: http://dx.doi.org/10.1007/s00723-012-0314-0
ISSN: 0937-9347
Type: Journal article
Rights: (c) The Authors 2012. This article is distributed under the terms of the Creative Commons Attribution License which permits any use, distribution, and reproduction in any medium, provided the original author(s) and the source are credited.
Appears in Collections:Biomedical Sciences Research Complex (BSRC) Research
Chemistry Research
Biology Research
University of St Andrews Research



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