Chain-Growth Simulations of Lattice-Peptide Adsorption to Attractive Substrates

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dc.creatorBachmann, Michael
dc.creatorJanke, Wolfhard
dc.date2007-10-23
dc.date.accessioned2026-07-07T08:38:08Z
dc.date.available2026-07-07T08:38:08Z
dc.descriptionBased on a newly developed contact-density chain-growth algorithm, we have simulated a nongrafted peptide in the vicinity of different attractive substrates. We analyzed the specificity of the peptide adsorption by focussing on the conformational transitions the peptide experiences in the binding/unbinding processes. In a single simulation run, we obtained the contact density, i.e., the distribution of intrinsic monomer-monomer contacts and monomer-substrate nearest-neighbor contacts. This allows a systematic reweighting to all values of external control parameters such as temperature and solvent quality after the simulation. The main result is the complete solubility-temperature pseudo-phase diagram which is based on the corresponding specific-heat profile. We find a surprisingly rich structure of pseudo-phases that can roughly be classified into compact and expanded conformations in both regimes, adsorption and desorption. Furthermore, underlying subphases were identified, which, in particular, appear noticeably in the compact pseudo-phases.
dc.description8 pages, 3 figures
dc.identifierhttps://arxiv.org/abs/0710.4323
dc.identifierhttp://arxiv.org/abs/0710.4323
dc.identifierin: Proceedings of the NIC Symposium 2006, John von Neumann Institute for Computing, Juelich, NIC Series vol. 32 (NIC, Juelich, 2006), pp. 245-252
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/140619
dc.subjectSoft Condensed Matter
dc.titleChain-Growth Simulations of Lattice-Peptide Adsorption to Attractive Substrates
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