Fu Iris W, Markegard Cade B, Chu Brian K, Nguyen Hung D
Department of Chemical Engineering and Materials Science, University of California-Irvine , Irvine, California 92697, United States.
Langmuir. 2014 Jul 8;30(26):7745-54. doi: 10.1021/la5012988. Epub 2014 Jun 25.
Using a novel coarse-grained model, large-scale molecular dynamics simulations were performed to examine self-assembly of 800 peptide amphiphiles (sequence palmitoyl-V3A3E3). 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 β-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.
使用一种新型粗粒度模型，进行了大规模分子动力学模拟，以研究800个肽两亲分子（序列为棕榈酰 - V3A3E3）的自组装过程。在合适的生理条件下，如实验中所观察到的，这些分子很容易组装成纳米纤维，进而形成水凝胶。我们的模拟捕捉到了这种自发的自组装过程，包括二级结构的形成，以识别独特纳米结构的形态转变。随着疏水相互作用的增强，可以观察到从二级结构的开放网络向包含β - 折叠或无规卷曲的封闭圆柱形纳米结构的转变。此外，还确定温度效应在调节这些纳米结构内二级结构的形成中起着重要作用。对所涉及的分子相互作用以及环境因素在水凝胶形成中的作用的这些理解，为开发用于生物医学应用的创新智能生物材料提供了有用的见解。
