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.

D'Abramo, M., Del Galdo, S., Amadei, A. (2019). Theoretical–computational modelling of the temperature dependence of the folding–unfolding thermodynamics and kinetics: the case of a Trp-cage. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21(41), 23162-23168 [10.1039/c9cp03303c].

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

Del Galdo, Sara;
2019-01-01

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.
2019
D'Abramo, M., Del Galdo, S., Amadei, A. (2019). Theoretical–computational modelling of the temperature dependence of the folding–unfolding thermodynamics and kinetics: the case of a Trp-cage. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21(41), 23162-23168 [10.1039/c9cp03303c].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11590/488436
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