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Studying the Adsorption of Polymers and Biomolecules on Surfaces Using Enhanced Sampling Methods

Published online by Cambridge University Press:  11 July 2012

Michael P. Allen and
Adam D Swetnam
Michael P. Allen
Affiliation:
Department of Physics, University of Warwick, Coventry CV4 7AL, United Kingdom
Adam D Swetnam
Affiliation:
Department of Physics, University of Warwick, Coventry CV4 7AL, United Kingdom
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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.

Keywords

adsorptionphase equilibriasimulation

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