title: Testing the transferability of a coarse-grained model to intrinsically disordered proteins.
abstract: 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.
authors.affiliation: Department of Physics, University of Warwick, Coventry CV4 7AL, UK.
authors.forename: Gil O
authors.initials: GO
authors.lastname: Rutter
authors.affiliation: Department of Chemistry and Centre for Scientific Computing, University of Warwick, Coventry, CV4 7AL, UK and Institute for Frontier Materials, Deakin University, Geelong, VIC 3216, Australia.
authors.forename: Aaron H
authors.initials: AH
authors.lastname: Brown
authors.affiliation: Department of Physics and Centre for Scientific Computing, University of Warwick, Coventry CV4 7AL, UK. D.Quigley@warwick.ac.uk.
authors.forename: David
authors.initials: D
authors.lastname: Quigley
authors.affiliation: Institute for Frontier Materials, Deakin University, Geelong, VIC 3216, Australia.
authors.forename: Tiffany R
authors.initials: TR
authors.lastname: Walsh
authors.affiliation: Department of Physics, University of Warwick, Coventry CV4 7AL, UK and H. H. Wills Physics Laboratory, Royal Fort, Tyndall Avenue, Bristol BS8 1TL, UK.
authors.forename: Michael P
authors.initials: MP
authors.lastname: Allen
mesh_terms: D064267:Intrinsically Disordered Proteins / Q000737:chemistry* / Q000378:metabolism; D056004:Molecular Dynamics Simulation; D011487:Protein Conformation
chemical_list: D064267:Intrinsically Disordered Proteins