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Studying the adsorption of polymers and biomolecules on surfaces using enhanced sampling methods

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Allen, M. P. and Swetnam, Adam D. (2012) Studying the adsorption of polymers and biomolecules on surfaces using enhanced sampling methods. MRS Proceedings, Vol.1470 . doi:10.1557/opl.2012.1203 ISSN 1946-4274.

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Official URL: http://dx.doi.org/10.1557/opl.2012.1203

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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, Engineering and Medicine > 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
Official Date: 2012
Dates:
DateEvent
2012Published
Volume: Vol.1470
DOI: 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

Date of first compliant deposit: 22 December 2015
Date of first compliant Open Access: 22 December 2015
Funder: Engineering and Physical Sciences Research Council (EPSRC)

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