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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
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WRAP_Allen_0170215-px-190712-mrs-allen.pdf - Accepted Version Download (693Kb) | Preview |
Official URL: http://dx.doi.org/10.1557/opl.2012.1203
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 | ||||
| Official Date: | 2012 | ||||
| Dates: |
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| Date of first compliant deposit: | 22 December 2015 | ||||
| Date of first compliant Open Access: | 22 December 2015 | ||||
| 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 |
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| Funder: | Engineering and Physical Sciences Research Council (EPSRC) |
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