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• W1572608997 abstract "Foldamers constructed from oligomers of β-peptides form stable secondary helix structures already for small chain lengths, which makes them ideal candidates for the investigation of the (un)folding of polypeptides. Here, the results of molecular simulations of the mechanical unfolding of a β-heptapeptide in methanol solvent revealing the detailed unfolding pathway are reported. The unfolding process is shown to proceed via a stable intermediate even for such a small system. This result is arrived at performing non-equilibrium force ramp simulations employing different pulling velocities and also using standard calculations of the potential of mean force, i.e., the free energy as a function of the helix elongation. It is thus demonstrated that even with the rather large pulling velocities employed in the force ramp simulations relevant information about the equilibrium kinetics can be obtained. The smallness of the system allows a detailed analysis of the unfolding pathway, which is characterized by an opening of the terminal loops followed by the unfolding of the center. This sequence is in accord with the configurational preferences of the system that also are responsible for the stability of the 314-helix. From an analysis of the distributions of rupture forces and the force spectra, the kinetic rates for both transitions were determined and common models were used to extract geometric quantities describing the free energy landscape of the system." @default.
• W1572608997 created "2016-06-24" @default.
• W1572608997 creator A5001279277 @default.
• W1572608997 creator A5036394941 @default.
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• W1572608997 date "2015-05-22" @default.
• W1572608997 modified "2023-10-01" @default.
• W1572608997 title "Mechanical unfolding pathway of a model <i>β</i>-peptide foldamer" @default.
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• W1572608997 doi "https://doi.org/10.1063/1.4921371" @default.
• W1572608997 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26026459" @default.
• W1572608997 hasPublicationYear "2015" @default.
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