Why Do Protein Folding Rates Correlate with Metrics of Native Topology?



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Faísca, Patrícia F.N. and Travasso, Rui D. M. and Parisi, Andrea and Rey Gayo, Antonio (2012) Why Do Protein Folding Rates Correlate with Metrics of Native Topology? PLoS One, 7 (4). e35599 1-e35599 7. ISSN 1932-6203

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Official URL: http://journals.plos.org/plosone/


For almost 15 years, the experimental correlation between protein folding rates and the contact order parameter has been under scrutiny. Here, we use a simple simulation model combined with a native-centric interaction potential to investigate the physical roots of this empirical observation. We simulate a large set of circular permutants, thus eliminating dependencies of the folding rate on other protein properties (e.g. stability). We show that the rate-contact order correlation is a consequence of the fact that, in high contact order structures, the contact order of the transition state ensemble closely mirrors the contact order of the native state. This happens because, in these structures, the native topology is represented
in the transition state through the formation of a network of tertiary interactions that are distinctively long-ranged.

Item Type:Article
Uncontrolled Keywords:article; chemical structure; chemistry; computer simulation; kinetics; protein folding; protein tertiary structure; thermodynamics
Subjects:Sciences > Chemistry > Biochemistry
Sciences > Chemistry > Chemistry, Physical and theoretical
ID Code:40935
Deposited On:25 Jan 2017 12:29
Last Modified:25 Jan 2017 12:43

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