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Swetnam, Adam D.; Allen, M. P. (2012)
Publisher: American Institute of Physics
Languages: English
Types: Article
Subjects: QD

Classified by OpenAIRE into

arxiv: Quantitative Biology::Biomolecules, Condensed Matter::Soft Condensed Matter
To study the adsorption of individual peptides in implicit solvent, we propose a version of the Wang-Landau Monte Carlo algorithm that uses a single surface, with no need for a confining wall or grafting. Our “wall-free” method is both more efficient than the traditional ones and free of additional assumptions or approximations. We illustrate it by simulating an HP-model lattice peptide on planar surfaces with a variety of patterns of adsorption sites, discovering a temperature-induced switch of surface selection which is due to a balance of energetic and entropic effects.
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