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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.

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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 iD for 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 Creative Commons Attribution licence
Persistent URL http://hdl.handle.net/10536/DRO/DU:30082132

Document type: Journal Article
Collections: Institute for Frontier Materials
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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.