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Testing the transferability of a coarse-grained model to intrinsically disordered proteins
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Rutter, Gil, Brown, Aaron H., Quigley, David, Walsh, Tiffany R. and Allen, M. P. (2015) Testing the transferability of a coarse-grained model to intrinsically disordered proteins. Physical Chemistry Chemical Physics, 17 (47). pp. 31741-31749. doi:10.1039/c5cp05652g ISSN 1463-9076.
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Official URL: http://dx.doi.org/10.1039/C5CP05652G
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.
| Item Type: | Journal Article | ||||||||
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| Subjects: | Q Science > QD Chemistry Q Science > QH Natural history Q Science > QP Physiology |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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| Library of Congress Subject Headings (LCSH): | Biomineralization, Protein binding, Peptides | ||||||||
| Journal or Publication Title: | Physical Chemistry Chemical Physics | ||||||||
| Publisher: | Royal Society of Chemistry | ||||||||
| ISSN: | 1463-9076 | ||||||||
| Official Date: | 5 November 2015 | ||||||||
| Dates: |
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| Volume: | 17 | ||||||||
| Number: | 47 | ||||||||
| Page Range: | pp. 31741-31749 | ||||||||
| DOI: | 10.1039/c5cp05652g | ||||||||
| Status: | Peer Reviewed | ||||||||
| Publication Status: | Published | ||||||||
| Access rights to Published version: | Open Access (Creative Commons) | ||||||||
| Date of first compliant deposit: | 2 September 2016 | ||||||||
| Date of first compliant Open Access: | 2 September 2016 | ||||||||
| Funder: | Engineering and Physical Sciences Research Council (EPSRC), United States. Air Force. Office of Scientific Research (AFOSR), Australian Academy of Science | ||||||||
| Grant number: | EP/I001514/1 (EPSR), FA9550-12-1-0226 (AFOSR) |
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