頁籤選單縮合
題名 | Dissipative Particle Dynamics Simulations to Investigate Aggregations of Peptide Amphiphile Nanofibers |
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作者 | 陳若愚; 吳怜瑩; 廖俊閔; 陳正隆; | 書刊名 | Journal of the Chinese Chemical Society |
卷期 | 54:4 2007.08[民96.08] |
頁次 | 頁861-868 |
分類號 | 341 |
關鍵詞 | Computer simulation; Dissipative particle dynamics; Molecular dynamics; Peptide amphiphile; Nanofiber; |
語文 | 英文(English) |
英文摘要 | Dissipative Particle Dynamics (DPD) method was carried out to investigate the self-assembly phase behavior of peptide amphiphile (PA) molecules. The simulations showed that these molecules were self-assembled into three-dimensional fiber-like cylindrical aggregates by the assistance of water solvent. The results of DPD simulation are sensitive to various factors including the size of solvent bead, temperature, and the bead ratio of PA to solvent. We found that suing 5 to 9 water cluster and solvent bead gives a result of the aggregation of PA molecules into cylindrical fibers. The criteria of forming nanofibers are bead ratios of PA to water larger than 1:6 and temperature above 340K. The estimated diameter of the cylindrical aggregate agrees well with the experimentally measured value. |
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