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. ISSN 1463-9076

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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
Subjects:	Q Science > QD Chemistry Q Science > QC Physics
Divisions:	Faculty of 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
Date:	2009
Volume:	Vol.11
Number:	No.12
Number of Pages:	10
Page Range:	pp. 2046-2055
Identification Number:	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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URI:	http://wrap.warwick.ac.uk/id/eprint/28319

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