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Improved simulations of lattice peptide adsorption
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Swetnam, Adam D. and Allen, M. P. (2009) Improved simulations of lattice peptide adsorption. Physical Chemistry Chemical Physics, Vol.11 (No.12). pp. 2046-2055. doi:10.1039/b818067a ISSN 1463-9076.
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Official URL: http://dx.doi.org/10.1039/b818067a
Abstract
We propose several improvements to the Monte Carlo simulation techniques for lattice peptide adsorption on surfaces. Firstly, we examine the implementation of "pull'' moves and discuss the most efficient way of selecting them. Secondly, we explicitly show how Wang-Landau sampling may be used to calculate the appropriate density of states for a peptide chain in contact with a single surface, and how the information from such a simulation may be used to calculate results for slit geometry with a range of wall separations. Lastly, we consider further possible modi. cations of the simulation method and its application to adsorption on structured and patterned surfaces.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
Library of Congress Subject Headings (LCSH): | Self-avoiding walks (Mathematics), Monte Carlo methods, Algorithms, Proteins, Peptides, Adsorption | ||||
Journal or Publication Title: | Physical Chemistry Chemical Physics | ||||
Publisher: | Royal Society of Chemistry | ||||
ISSN: | 1463-9076 | ||||
Official Date: | 2009 | ||||
Dates: |
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Volume: | Vol.11 | ||||
Number: | No.12 | ||||
Number of Pages: | 10 | ||||
Page Range: | pp. 2046-2055 | ||||
DOI: | 10.1039/b818067a | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC) |
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