Role of Hydrophobicity on Self-Assembly by Peptide Amphiphiles via Molecular Dynamics Simulations
Role of Hydrophobicity on Self-Assembly by Peptide Amphiphiles via Molecular Dynamics Simulations
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DOI：
10.1021/la5012988
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发表时间：
2014-07-08
期刊：
影响因子：
3.9
通讯作者：
Nguyen, Hung D.
中科院分区：
文献类型：
--
作者：
Fu, Iris W.;Markegard, Cade B.;Nguyen, Hung D.
使用一个新的粗粒模型，用大规模分子动力学模拟方法研究了800个多肽两亲分子(序列为Palmitoyl-V(3)A(3)E(3))的自组装。在适当的生理条件下，这些分子很容易组装成纳米纤维，从而形成实验中观察到的水凝胶结构。我们的模拟捕捉到了这个自发的自组装过程，包括二级结构的形成，以识别独特的纳米结构的形态转变。随着疏水相互作用的增加，观察到从开放的二级结构网络结构向包含β-片层或随机线圈的闭合圆柱形纳米结构的发展。此外，温度效应也被确定在调节这些纳米结构中二级结构的形成方面发挥重要作用。这些对水凝胶形成所涉及的分子相互作用和环境因素的作用的理解为开发用于生物医学应用的创新的智能生物材料提供了有益的见解。
Using a novel coarse-grained model, large-scale molecular dynamics simulations were performed to examine self-assembly of 800 peptide amphiphiles (sequence palmitoyl-V(3)A(3)E(3)). Under suitable physiological conditions, these molecules readily assemble into nanofibers leading to hydrogel construction as observed in experiments. Our simulations capture this spontaneous self-assembly process, including formation of secondary structure, to identify morphological transitions of distinctive nanostructures. As the hydrophobic interaction is increased, progression from open networks of secondary structures toward closed cylindrical nanostructures containing either beta-sheets or random coils are observed. Moreover, temperature effects are also determined to play an important role in regulating formation of secondary structures within those nanostructures. These understandings of the molecular interactions involved and the role of environmental factors on hydrogel formation provide useful insight for development of innovative smart biomaterials for biomedical applications.