Improved simulations of lattice peptide adsorption
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 1463-9076Full text not available from this repository.
Official URL: http://dx.doi.org/10.1039/b818067a
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|
|Number of Pages:||10|
|Page Range:||pp. 2046-2055|
|Access rights to Published version:||Restricted or Subscription Access|
|Funder:||Engineering and Physical Sciences Research Council (EPSRC)|
1 M. Sarikaya, C. Tamerler, D. T. Schwartz and F. O. Baneyx, Annu.
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