Testing the transferability of a coarse-grained model to intrinsically disordered proteins

Gil O. Rutter, Aaron H. Brown, David Quigley*, Tiffany R. Walsh, Michael P. Allen

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

15 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)31741-31749
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume17
Issue number47
DOIs
Publication statusPublished - 2015

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