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On the Pseudo Phase Diagram of Single Semi-Flexible Polymer Chains: A Flat-Histogram Monte Carlo Study
Local stiffness of polymer chains is instrumental in all structure formation processes of polymers, from crystallization of synthetic polymers to protein folding and DNA compactification. We present Stochastic Approximation Monte Carlo simulations—a type of flat-histogram Monte Carlo method—determin...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6432196/ https://www.ncbi.nlm.nih.gov/pubmed/30970714 http://dx.doi.org/10.3390/polym9020038 |
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author | Werlich, Benno Taylor, Mark P. Shakirov, Timur Paul, Wolfgang |
author_facet | Werlich, Benno Taylor, Mark P. Shakirov, Timur Paul, Wolfgang |
author_sort | Werlich, Benno |
collection | PubMed |
description | Local stiffness of polymer chains is instrumental in all structure formation processes of polymers, from crystallization of synthetic polymers to protein folding and DNA compactification. We present Stochastic Approximation Monte Carlo simulations—a type of flat-histogram Monte Carlo method—determining the density of states of a model class of single semi-flexible polymer chains, and, from this, their complete thermodynamic behavior. The chains possess a rich pseudo phase diagram as a function of stiffness and temperature, displaying non-trivial ground-state morphologies. This pseudo phase diagram also depends on chain length. Differences to existing pseudo phase diagrams of semi-flexible chains in the literature emphasize the fact that the mechanism of stiffness creation matters. |
format | Online Article Text |
id | pubmed-6432196 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-64321962019-04-02 On the Pseudo Phase Diagram of Single Semi-Flexible Polymer Chains: A Flat-Histogram Monte Carlo Study Werlich, Benno Taylor, Mark P. Shakirov, Timur Paul, Wolfgang Polymers (Basel) Article Local stiffness of polymer chains is instrumental in all structure formation processes of polymers, from crystallization of synthetic polymers to protein folding and DNA compactification. We present Stochastic Approximation Monte Carlo simulations—a type of flat-histogram Monte Carlo method—determining the density of states of a model class of single semi-flexible polymer chains, and, from this, their complete thermodynamic behavior. The chains possess a rich pseudo phase diagram as a function of stiffness and temperature, displaying non-trivial ground-state morphologies. This pseudo phase diagram also depends on chain length. Differences to existing pseudo phase diagrams of semi-flexible chains in the literature emphasize the fact that the mechanism of stiffness creation matters. MDPI 2017-01-25 /pmc/articles/PMC6432196/ /pubmed/30970714 http://dx.doi.org/10.3390/polym9020038 Text en © 2017 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Werlich, Benno Taylor, Mark P. Shakirov, Timur Paul, Wolfgang On the Pseudo Phase Diagram of Single Semi-Flexible Polymer Chains: A Flat-Histogram Monte Carlo Study |
title | On the Pseudo Phase Diagram of Single Semi-Flexible Polymer Chains: A Flat-Histogram Monte Carlo Study |
title_full | On the Pseudo Phase Diagram of Single Semi-Flexible Polymer Chains: A Flat-Histogram Monte Carlo Study |
title_fullStr | On the Pseudo Phase Diagram of Single Semi-Flexible Polymer Chains: A Flat-Histogram Monte Carlo Study |
title_full_unstemmed | On the Pseudo Phase Diagram of Single Semi-Flexible Polymer Chains: A Flat-Histogram Monte Carlo Study |
title_short | On the Pseudo Phase Diagram of Single Semi-Flexible Polymer Chains: A Flat-Histogram Monte Carlo Study |
title_sort | on the pseudo phase diagram of single semi-flexible polymer chains: a flat-histogram monte carlo study |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6432196/ https://www.ncbi.nlm.nih.gov/pubmed/30970714 http://dx.doi.org/10.3390/polym9020038 |
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