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Folding kinetics of a polymer
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Allen, M. P., Quigley, David and Růžička, Štěpán (2012) Folding kinetics of a polymer. Physical Chemistry Chemical Physics, Volume 2012 (Number 14). pp. 6044-6053. doi:10.1039/c2cp00051b ISSN 1463-9076.
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WRAP_Allen_0170215-px-160312-paper.pdf - Accepted Version Download (1553Kb) |
Official URL: http://dx.doi.org/10.1039/C2CP00051B
Abstract
We simulate the first-order globule-crystal transition of a flexible homopolymer chain, both by collision dynamics, and Wang-Landau Monte Carlo with unphysical (connectivity-altering) moves. We observe that the top eigenvalue in the spectrum of the nonbonded contact matrix provides insight into the ensembles of folding and unfolding trajectories, and may be a suitable additional reaction coordinate for the folding transition of chain molecules. In particular, it seems to identify a large fraction of configurations on the folding pathway at the free energy maximum that have a very low probability of reaching the crystallized state. We also discuss the difference between the effective kinetic and thermodynamic transition temperatures, in the light of possible kinetic hindering effects.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
Library of Congress Subject Headings (LCSH): | Solid-liquid interfaces -- Computer simulation, Chemical kinetics -- Computer simulation | ||||
Journal or Publication Title: | Physical Chemistry Chemical Physics | ||||
Publisher: | Royal Society of Chemistry | ||||
ISSN: | 1463-9076 | ||||
Official Date: | 2012 | ||||
Dates: |
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Volume: | Volume 2012 | ||||
Number: | Number 14 | ||||
Page Range: | pp. 6044-6053 | ||||
DOI: | 10.1039/c2cp00051b | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Date of first compliant deposit: | 20 December 2015 | ||||
Date of first compliant Open Access: | 20 December 2015 |
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