Testing the transferability of a coarse-grained model to intrinsically disordered proteins Rutter, Gil O., Brown, Aaron H., Quigley, David, Walsh, Tiffany R. and Allen, Michael P. 2015, Testing the transferability of a coarse-grained model to intrinsically disordered proteins, Physical chemistry chemical physics, vol. 17, no. 47, pp. 31741-31749, doi: 10.1039/c5cp05652g. Attached Files Name Description MIMEType Size Downloads walsh-testingtransferability-2015.pdf Published version application/pdf 2.09MB 6 Title Testing the transferability of a coarse-grained model to intrinsically disordered proteins Author(s) Rutter, Gil O. Brown, Aaron H. Quigley, David Walsh, Tiffany R. orcid.org/0000-0002-0233-9484 Allen, Michael P. Journal name Physical chemistry chemical physics Volume number 17 Issue number 47 Start page 31741 End page 31749 Total pages 9 Publisher Royal Society of Chemistry Place of publication Cambridge, Eng. Publication date 2015 ISSN 1463-9084 Keyword(s) Science & Technology Physical Sciences Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics MOLECULAR-DYNAMICS SIMULATIONS FORCE-FIELD BINDING PEPTIDES REPLICA-EXCHANGE CRYSTAL-GROWTH BIOMINERALIZATION PROCESSES UNSTRUCTURED PROTEINS UNFOLDED PROTEINS PINCTADA-FUCATA MATRIX PROTEIN Summary The intermediate-resolution coarse-grained protein model PLUM [T. Bereau and M. Deserno, J. Chem. Phys., 2009, 130, 235106] is used to simulate small systems of intrinsically disordered proteins involved in biomineralisation. With minor adjustments to reduce bias toward stable secondary structure, the model generates conformational ensembles conforming to structural predictions from atomistic simulation. Without additional structural information as input, the model distinguishes regions of the chain by predicted degree of disorder, manifestation of structure, and involvement in chain dimerisation. The model is also able to distinguish dimerisation behaviour between one intrinsically disordered peptide and a closely related mutant. We contrast this against the poor ability of PLUM to model the S1 quartz-binding peptide. Language eng DOI 10.1039/c5cp05652g Field of Research 030704 Statistical Mechanics in Chemistry 030406 Proteins and Peptides 02 Physical Sciences 03 Chemical Sciences Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences HERDC Research category C1 Refereed article in a scholarly journal ERA Research output type C Journal article Copyright notice ©2015, The Authors Free to Read? Yes Use Rights Persistent URL http://hdl.handle.net/10536/DRO/DU:30082132 Document type: Journal Article Collections: Institute for Frontier Materials Open Access Collection Related Links Link Description Connect to published version Go to link with your DU access privileges     Unless expressly stated otherwise, the copyright for items in DRO is owned by the author, with all rights reserved. Every reasonable effort has been made to ensure that permission has been obtained for items included in DRO. If you believe that your rights have been infringed by this repository, please contact drosupport@deakin.edu.au. Versions Version Filter Type Fri, 11 Mar 2016, 12:35:31 EST Fri, 11 Mar 2016, 12:39:20 EST Sat, 12 Mar 2016, 04:01:59 EST Sat, 12 Mar 2016, 05:12:02 EST Wed, 20 Apr 2016, 12:08:12 EST Wed, 20 Apr 2016, 12:09:26 EST Thu, 25 Jan 2018, 13:08:09 EST Fri, 23 Feb 2018, 09:32:28 EST Fri, 07 Sep 2018, 18:14:17 EST Filtered Full Citation counts:   Cited 11 times in TR Web of Science Cited 12 times in Scopus Search Google Scholar Access Statistics: 184 Abstract Views, 7 File Downloads  -  Detailed Statistics Created: Fri, 11 Mar 2016, 12:39:20 EST

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