Simplified lattice model for polypeptide fibrillar transitions

Please use this identifier to cite or link to this item: https://ir.lib.ncu.edu.tw/handle/987654321/107730

Title:	Simplified lattice model for polypeptide fibrillar transitions
Authors:	吳明佳;Xiao, Xuhui;Wu, Ming-Chya
Contributors:	理學院物理學系
Keywords:	Computer Simulation;Models, Molecular;Peptides - chemistry;Phase Transition;Transition Temperature
Date:	2014-10-02
Issue Date:	2026-04-23 14:23:04 (UTC+8)
Publisher:	American Physical Society;United States: American Physical Society (APS)
Abstract:	摘要： Polypeptide fibrillar transitions are studied using a simplified lattice model, modified from the three-state Potts model, where uniform residues as spins, placed on a cubic lattice, can interact with neighbors to form coil, helical, sheet, or fibrillar structure. Using the transfer matrix method and numerical calculations, we analyzed the partition function and construct phase diagrams. The model manifests phase transitions among coil, helix, sheet, and fibril through parameterizing bond coupling energy ɛh,ɛs,ɛf, structural entropies sh,ss,sf of helical, sheet, and fibrillar states, and number density ρ. The phase diagrams show the transition sequence is basically governed by ɛh, ɛs, and ɛf, while the transition temperature is determined by the competition among ɛh, ɛs, and ɛf, as well as sh, ss, sf, and ρ. Furthermore, the fibrillation is accompanied with an abrupt phase transition from coil, helix, or sheet to fibril even for short polypeptide length, resembling the feature of nucleation-growth process. The finite-size effect in specific heat at transitions for the nonfibrillation case can be described by the scaling form of lattice model. With rich phase-transition properties, our model provides a useful reference for protein aggregation experiments and modeling. 其他題名： Phys Rev E Stat Nonlin Soft Matter Phys 出版者： United States: American Physical Society (APS) 出版日期： 2014-10-02 出處： Physical Review E, 2014-10, Vol.90 (4), p.042701, Article 042701 識別號： ISSN: 1539-3755 識別號： ISSN: 1550-2376 識別號： EISSN: 1550-2376 識別號： DOI: 10.1103/physreve.90.042701 識別號： PMID: 25375517
Appears in Collections:	[Department of Physics] journal & Dissertation

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