Allen, Michael P. and Swetnam, Adam D.. (2012) Studying the adsorption of polymers and biomolecules on surfaces using enhanced sampling methods. MRS Proceedings, Vol.1470 . ISSN 1946-4274

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Abstract

We discuss how to use Wang-Landau simulations in an efficient manner to investigate the statistical mechanics of individual lattice polymers and peptides adsorbed at a planar surface. For nearest neighbor interactions, we show that a single Wang-Landau simulation, recording the density of states as a function of numbers of internal contacts and of surface beads, is sufficient to give a full description of the phase behavior of both adsorbed and desorbed states of single molecules. It is not necessary to introduce a second confining wall. Moreover, moves are never rejected due to overlap with the surface. The proposed “wall-free” method has already been applied to homo-polymers and hetero-polymers (lattice peptides using the HP model) on a uniform surface, and on regularly patterned surfaces. We give here a specific example to indicate how the relative adsorption strengths of a given peptide on different surfaces may be calculated.

Item Type:	Journal Article
Subjects:	Q Science > QC Physics
Divisions:	Faculty of Science > Physics
Library of Congress Subject Headings (LCSH):	Adsorption -- Mathematical models, Statistical mechanics
Journal or Publication Title:	MRS Proceedings
Publisher:	Cambridge University Press
ISSN:	1946-4274
Date:	2012
Volume:	Vol.1470
Identification Number:	10.1557/opl.2012.1203
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
Description:	Presented at MRS Spring Meeting. Symposium XX. Computational Materials Design in Heterogeneous Systems
Funder:	Engineering and Physical Sciences Research Council (EPSRC)
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URI:	http://wrap.warwick.ac.uk/id/eprint/48910

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