Swetnam, Adam D. and Allen, M. P. (2012) Selective adsorption of lattice peptides on patterned surfaces. Physical Review E, Vol.85 (No.6). Article no. 062901. doi:10.1103/PhysRevE.85.062901 ISSN 1539-3755.

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Abstract

To study the adsorption of individual peptides in implicit solvent, we propose a version of the Wang-Landau Monte Carlo algorithm that uses a single surface, with no need for a confining wall or grafting. Our “wall-free” method is both more efficient than the traditional ones and free of additional assumptions or approximations. We illustrate it by simulating an HP-model lattice peptide on planar surfaces with a variety of patterns of adsorption sites, discovering a temperature-induced switch of surface selection which is due to a balance of energetic and entropic effects.

Item Type:	Journal Article
Subjects:	Q Science > QD Chemistry
Divisions:	Faculty of Science, Engineering and Medicine > Science > Physics
Library of Congress Subject Headings (LCSH):	Peptides -- Absorption and adsorption
Journal or Publication Title:	Physical Review E
Publisher:	American Institute of Physics
ISSN:	1539-3755
Official Date:	June 2012
Dates:	Date Event June 2012 Published
Volume:	Vol.85
Number:	No.6
Page Range:	Article no. 062901
DOI:	10.1103/PhysRevE.85.062901
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
Date of first compliant deposit:	21 December 2015
Date of first compliant Open Access:	21 December 2015
Funder:	Engineering and Physical Sciences Research Council (EPSRC)
Grant number:	EP/I001514/1 (EPSRC)

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