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Theoretical–computational modelling of the temperature dependence of the folding–unfolding thermodynamics and kinetics: the case of a Trp-cage

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Abstract

Here we present a theoretical–computational study of the thermodynamics and kinetics of an aqueous Trp-cage, a 20-residue long miniprotein. The combined use of accurate molecular dynamics simulations rigorously reconstructing the proper isobar of the system and a sound statistical-mechanical model provides a quantitative description of the temperature dependence of the relevant physical–chemical properties and insights into the detailed mechanisms regulating the folding–unfolding properties.

Graphical abstract: Theoretical–computational modelling of the temperature dependence of the folding–unfolding thermodynamics and kinetics: the case of a Trp-cage

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Publication details

The article was received on 11 Jun 2019, accepted on 03 Oct 2019 and first published on 04 Oct 2019


Article type: Paper
DOI: 10.1039/C9CP03303C
Phys. Chem. Chem. Phys., 2019, Advance Article

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    Theoretical–computational modelling of the temperature dependence of the folding–unfolding thermodynamics and kinetics: the case of a Trp-cage

    M. D'Abramo, S. Del Galdo and A. Amadei, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C9CP03303C

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