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

Phys Chem Chem Phys. 2019 Oct 24;21(41):23162-23168. doi: 10.1039/c9cp03303c.

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.

MeSH terms

  • Kinetics
  • Models, Theoretical*
  • Molecular Dynamics Simulation
  • Peptides / chemistry*
  • Protein Folding*
  • Temperature*
  • Thermodynamics*

Substances

  • Peptides
  • Trp-cage peptide