Thermodynamics of Peptide Aggregation Processes. An Analysis from Perspectives of Three Statistical Ensembles
arXiv:0712.0982 · doi:10.1063/1.2830233
Abstract
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.
10 pages, 8 figures
References in corpus (16)
- Exchange Monte Carlo Method and Application to Spin Glass Simulations
- Multicanonical Ensemble: A New Approach to Simulate First-order Phase Transitions
- A New Approach to Spin Glass Simulations
- Global Optimization by Energy Landscape Paving
- Multicanonical Chain Growth Algorithm
- Microcanonical Analyses of Peptide Aggregation Processes
- Multicanonical Study of Coarse-Grained Off-Lattice Models for Folding Heteropolymers
- Thermodynamics of Lattice Heteropolymers
- Phase Transitions in Small Systems: Microcanonical vs. Canonical Ensembles
- The microcanonical thermodynamics of finite systems: The microscopic origin of condensation and phase separations; and the conditions for heat flow from lower to higher temperatures
- Continuous phase transitions with a convex dip in the microcanonical entropy
- Non-analytic microscopic phase transitions and temperature oscillations in the microcanonical ensemble: An exactly solvable 1d-model for evaporation
- Bimodality as a signal of Liquid-Gas phase transition in nuclei?
- Two-State Folding, Folding through Intermediates, and Metastability in a Minimalistic Hydrophobic-Polar Model for Proteins
- Identification of Characteristic Protein Folding Channels in a Coarse-Grained Hydrophobic-Polar Peptide Model
- Microcanonical Thermostatistics as Foundation of Thermodynamics. The microscopic origin of condensation and phase separations
Cited by in corpus (27)
- Microcanonical entropy inflection points: Key to systematic understanding of transitions in finite systems
- Meaning of temperature in different thermostatistical ensembles
- Systematic Microcanonical Analyses of Polymer Adsorption Transitions
- Comparison of the Adsorption Transition for Grafted and Nongrafted Polymers
- Statistical Mechanics of Aggregation and Crystallization for Semiflexible Polymers
- From amorphous aggregates to polymer bundles: The role of stiffness on structural phases in polymer aggregation
- Structural Basis of Folding Cooperativity in Model Proteins: Insights from a Microcanonical Perspective
- Aggregation of theta-polymers in spherical confinement
- Identifying transitions in finite systems by means of partition function zeros and microcanonical inflection-point analysis: A comparison for elastic flexible polymers
- Stabilization of helical macromolecular phases by confined bending
- Multicanonical entropy like-solution of statistical temperature weighted histogram analysis method (ST-WHAM)
- Thickness-dependent secondary structure formation of tubelike polymers
- Thermodynamics of amyloid formation and the role of intersheet interactions
- Microcanonical characterization of first-order phase transitions in a generalized model for aggregation
- Hierarchies in Nucleation Transitions
- Squeezed ensemble for systems with first-order phase transitions
- Thermodynamics of the Adsorption of Flexible Polymers on Nanowires
- Microcanonical thermostatistics analysis without histograms: cumulative distribution and Bayesian approaches
- Shape-free theory for the self-assembly kinetics in macromolecular systems
- Adsorption of finite polymers in different thermodynamic ensembles
- Adsorption of polymers at nanowires
- Microcanonical analysis of a nonequilibrium phase transition
- Statistical ensembles for phase coexistence states specified by noncommutative additive observables
- From particle condensation to polymer aggregation
- Thermodynamic laws in isolated systems
- A classification of nonequilibrium steady states based on temperature correlations
- Efficient implementation of the Wang-Landau algorithm for systems with length-scalable potential energy functions