Thermodynamics of Peptide Aggregation Processes. An Analysis from Perspectives of Three Statistical Ensembles - Condensed Matter > Soft Condensed MatterReport as inadecuate




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Abstract: We employ a mesoscopic model for studying aggregation processes ofprotein-like hydrophobic-polar heteropolymers. By means of multicanonical MonteCarlo computer simulations, we find strong indications that peptide aggregationis a phase separation process, in which the microcanonical entropy exhibits aconvex intruder due to nonnegligible surface effects of the small systems. Weanalyze thermodynamic properties of the conformational transitions accompanyingthe aggregation process from the multicanonical, canonical, and microcanonicalperspective. It turns out that the microcanonical description is particularlyadvantageous as it allows for unraveling details of the phase-separationtransition in the thermodynamic region, where the temperature is not a suitableexternal control parameter anymore.



Author: Christoph Junghans, Michael Bachmann, Wolfhard Janke

Source: https://arxiv.org/



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