Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2007-12-06
J. Chem. Phys. 128, 085103 (2008).
Physics
Condensed Matter
Soft Condensed Matter
10 pages, 8 figures
Scientific paper
10.1063/1.2830233
We employ a mesoscopic model for studying aggregation processes of protein-like hydrophobic-polar heteropolymers. By means of multicanonical Monte Carlo computer simulations, we find strong indications that peptide aggregation is a phase separation process, in which the microcanonical entropy exhibits a convex intruder due to nonnegligible surface effects of the small systems. We analyze thermodynamic properties of the conformational transitions accompanying the aggregation process from the multicanonical, canonical, and microcanonical perspective. It turns out that the microcanonical description is particularly advantageous as it allows for unraveling details of the phase-separation transition in the thermodynamic region, where the temperature is not a suitable external control parameter anymore.
Bachmann Michael
Janke Wolfhard
Junghans Christoph
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