Thermodynamics and structure of macromolecules from flat-histogram Monte Carlo simulations

W Janke, W Paul - Soft matter, 2016 - pubs.rsc.org
Over the last decade flat-histogram Monte Carlo simulations, especially multi-canonical and
Wang–Landau simulations, have emerged as a strong tool to study the statistical mechanics …

Dilute semiflexible polymers with attraction: Collapse, folding and aggregation

J Zierenberg, M Marenz, W Janke - Polymers, 2016 - mdpi.com
We review the current state on the thermodynamic behavior and structural phases of self-
and mutually-attractive dilute semiflexible polymers that undergo temperature-driven …

Thermodynamic laws in isolated systems

S Hilbert, P Hänggi, J Dunkel - Physical Review E, 2014 - APS
The recent experimental realization of exotic matter states in isolated quantum systems and
the ensuing controversy about the existence of negative absolute temperatures demand a …

Microcanonical entropy inflection points: Key to systematic understanding of transitions in finite systems

S Schnabel, DT Seaton, DP Landau… - Physical Review E …, 2011 - APS
We introduce a systematic classification method for the analogs of phase transitions in finite
systems. This completely general analysis, which is applicable to any physical system and …

[BOOK][B] Thermodynamics and statistical mechanics of macromolecular systems

M Bachmann - 2014 - books.google.com
The structural mechanics of proteins that fold into functional shapes, polymers that
aggregate and form clusters, and organic macromolecules that bind to inorganic matter can …

A density of states-based approach to determine temperature-dependent aggregation rates

LF Trugilho, S Auer, LG Rizzi - The Journal of Chemical Physics, 2024 - pubs.aip.org
Here, we establish an approach to determine temperature-dependent aggregation rates in
terms of thermostatistical quantities, which can be obtained directly from flat-histogram and …

Meaning of temperature in different thermostatistical ensembles

P Hänggi, S Hilbert, J Dunkel - … Transactions of the …, 2016 - royalsocietypublishing.org
Depending on the exact experimental conditions, the thermodynamic properties of physical
systems can be related to one or more thermostatistical ensembles. Here, we survey the …

From amorphous aggregates to polymer bundles: The role of stiffness on structural phases in polymer aggregation

J Zierenberg, W Janke - Europhysics Letters, 2015 - iopscience.iop.org
We study the aggregation transition of a finite theta-polymer system in dependence on the
bending stiffness κ with the help of parallel multicanonical simulations. In order to distinguish …

Microcanonical characterization of first-order phase transitions in a generalized model for aggregation

LF Trugilho, LG Rizzi - Journal of Statistical Physics, 2022 - Springer
Aggregation transitions in disordered mesoscopic systems play an important role in several
areas of knowledge, from materials science to biology. The lack of a thermodynamic limit in …

Interplay between secondary and tertiary structure formation in protein folding cooperativity

T Bereau, M Bachmann, M Deserno - Journal of the American …, 2010 - ACS Publications
Protein folding cooperativity is defined by the nature of the finite-size thermodynamic
transition exhibited upon folding: two-state transitions show a free-energy barrier between …