Topological transformations in proteins: effects of heating and proximity of an interface

Using a structure-based coarse-grained model of proteins, we study the mechanism of unfolding of knotted proteins through heating. We find that the dominant mechanisms of unfolding depend on the temperature applied and are generally distinct from those identified for folding at its optimal temperatu...

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Bibliographic Details
Published in:Scientific reports 2017-01, Vol.7 (1), p.39851-39851, Article 39851
Main Authors: Zhao, Yani, Chwastyk, Mateusz, Cieplak, Marek
Format: Article
Language:English
Subjects:
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631/57/2266
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Air-water interface
Heating
High temperature
Humanities and Social Sciences
multidisciplinary
Protein folding
Proteins
Science
Temperature effects
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Summary:Using a structure-based coarse-grained model of proteins, we study the mechanism of unfolding of knotted proteins through heating. We find that the dominant mechanisms of unfolding depend on the temperature applied and are generally distinct from those identified for folding at its optimal temperature. In particular, for shallowly knotted proteins, folding usually involves formation of two loops whereas unfolding through high-temperature heating is dominated by untying of single loops. Untying the knots is found to generally precede unfolding unless the protein is deeply knotted and the heating temperature exceeds a threshold value. We then use a phenomenological model of the air-water interface to show that such an interface can untie shallow knots, but it can also make knots in proteins that are natively unknotted.
ISSN:2045-2322
2045-2322
DOI:10.1038/srep39851