Studying the adsorption of polymers and biomolecules on surfaces using enhanced sampling methods
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 . ISSN 1946-4274
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Official URL: http://dx.doi.org/10.1557/opl.2012.1203
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|
|Access rights to Published version:||Restricted or Subscription Access|
Presented at MRS Spring Meeting. Symposium XX. Computational Materials Design in Heterogeneous Systems
|Funder:||Engineering and Physical Sciences Research Council (EPSRC)|
1. K. F. Lau and K. A. Dill, Macromolecules 22, 3986 (1989).
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