Thermodynamics of peptide aggregation processes: An analysis from perspectives of three statistical ensembles.

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

Abstract

We employ a mesoscopic model for studying aggregation processes of proteinlike 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 non-negligible 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.

Detaljer

Författare
  • Christoph Junghans
  • Michael Bachmann
  • Wolfhard Janke
Enheter & grupper
Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Biofysik
Originalspråkengelska
Artikelnummer085103
TidskriftJournal of Chemical Physics
Volym128
Utgivningsnummer8
StatusPublished - 2008
PublikationskategoriForskning
Peer review utfördJa