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dc.contributor.authorHageluken, Gregor
dc.contributor.authorWard, Richard James
dc.contributor.authorNaismith, Jim
dc.contributor.authorSchiemann, Olav
dc.identifier.citationHageluken , 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 .
dc.identifier.otherPURE: 14063237
dc.identifier.otherPURE UUID: 4f796792-2b8c-4811-893c-51e9449c091a
dc.identifier.otherWOS: 000301378100008
dc.identifier.otherScopus: 84857917265
dc.descriptionThis work has been supported by Wellcome Trust and Biotechnology and Biological Sciences Research Council (BBSRC) funding.en
dc.description.abstractMtsslWizard 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.
dc.relation.ispartofApplied Magnetic Resonanceen
dc.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.en
dc.subjectQD Chemistryen
dc.titleMtsslWizard : in silico spin-labelling and generation of distance distributions in PyMOLen
dc.typeJournal articleen
dc.description.versionPublisher PDFen
dc.contributor.institutionUniversity of St Andrews.School of Chemistryen
dc.contributor.institutionUniversity of St Andrews.School of Biologyen
dc.contributor.institutionUniversity of St Andrews.Biomedical Sciences Research Complexen
dc.contributor.institutionUniversity of St Andrews.EaSTCHEMen
dc.description.statusPeer revieweden

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