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Non-local effects of point mutations on the stability of a protein module

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dc.contributor.author Chwastyk, Mateusz
dc.contributor.author Vera, Andrés M.
dc.contributor.author Galera-Prat, Albert
dc.contributor.author Gunnoo, Melissabye
dc.contributor.author Thompson, Damien
dc.contributor.author Carrión-Vázquez, Mariano
dc.contributor.author Cieplak, Marek
dc.date.accessioned 2018-01-05T12:31:58Z
dc.date.issued 2017
dc.identifier.uri http://hdl.handle.net/10344/6405
dc.description peer-reviewed en_US
dc.description.abstract We combine experimental and theoretical methods to assess the effect of a set of point mutations on c7A, a highly mechanostable type I cohesin module from scaffoldin CipA from Clostridium thermocellum. We propose a novel robust and computationally expedient theoretical method to determine the effects of point mutations on protein structure and stability.We use all-atom simulations to predict structural shifts with respect to the native protein and then analyze the mutants using a coarse-grained model. We examine transitions in contacts between residues and find that changes in the contact map usually involve a non-local component that can extend up to 50 Å. We have identified mutations that may lead to a substantial increase in mechanical and thermodynamic stabilities by making systematic substitutions into alanine and phenylalanine in c7A. Experimental measurements of the mechanical stability and circular dichroism data agree qualitatively with the predictions provided the thermal stability is calculated using only the contacts within the secondary structures. en_US
dc.language.iso eng en_US
dc.publisher AIP Publishing en_US
dc.relation.ispartofseries Journal of Chemical Physics;147, 105101
dc.relation.uri http://dx.doi.org/10.1063/1.4999703
dc.rights Copyright 2017 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.The following article appeared in Journal of Chemical Physics and may be found at http://dx.doi.org/10.1063/1.4999703. en_US
dc.subject non-local en_US
dc.subject effects en_US
dc.subject point mutations en_US
dc.subject stability en_US
dc.subject protein module en_US
dc.title Non-local effects of point mutations on the stability of a protein module en_US
dc.type info:eu-repo/semantics/article en_US
dc.type.supercollection all_ul_research en_US
dc.type.supercollection ul_published_reviewed en_US
dc.identifier.doi 10.1063/1.4999703
dc.contributor.sponsor ERA-NET en_US
dc.contributor.sponsor ERA-IB en_US
dc.contributor.sponsor European Framework Programme VII NMP en_US
dc.contributor.sponsor PLGrid Infrastructure en_US
dc.contributor.sponsor Polish Ministry of Science and Higher Education en_US
dc.contributor.sponsor SFI en_US
dc.relation.projectid EIB.12.022 en_US
dc.relation.projectid 604530-2 en_US
dc.relation.projectid 15/CDA/3491 en_US
dc.date.embargoEndDate 2018-09-08
dc.embargo.terms 2018-09-08 en_US
dc.rights.accessrights info:eu-repo/semantics/embargoedAccess en_US


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