Dewetting Transitions in the Self-Assembly of Two Amyloidogenic 尾-Sheets and the Importance of Matching Surfaces
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- 作者：Zaixing Yang ; Biyun Shi ; Hangjun Lu ; Peng Xiu ; Ruhong Zhou
- 刊名：Journal of Physical Chemistry B
- 出版年：2011
- 出版时间：September 29, 2011
- 年：2011
- 卷：115
- 期：38
- 页码：11137-11144
- 全文大小：1162K
- 年卷期：v.115,no.38(September 29, 2011)
- ISSN：1520-5207
文摘
We use molecular dynamics simulations to investigate the water-mediated self-assembly of two amyloidogenic 尾-sheets of hIAPP22鈥?7 peptides (NFGAIL). The initial configurations of 尾-sheet pairs are packed with two different modes, forming a tube-like nanoscale channel and a slab-like 2-D confinement, respectively. For both packing modes, we observe strong water drying transitions occurring in the intersheet region with high occurrence possibilities, suggesting that the 鈥渄ewetting transition鈥?induced collapse may play an important role in promoting the amyloid fibrils formation. However, contrary to general dewetting theory prediction, the slab-like confinement (2-D) shows stronger dewetting phenomenon than the tube-like channel (1-D). This unexpected observation is attributed to the different surface roughness caused by different packing modes. Furthermore, we demonstrated the profound influence of internal surface topology of 尾-sheet pairs on the dewetting phenomenon through an in silico mutagenesis study. The present study highlights the important role of packing modes (i.e., surface roughness) in the assembly process of 尾-sheets, which improves our understanding toward the molecular mechanism of the amyloid fibrils formation. In addition, our study also suggests a potential route to regulate controllably the self-assembly process of 尾-sheets through mutations, which may have future applications in nanotechnology and biotechnology.