Using steered molecular dynamics simulations and single-molecule force spectroscopy to guide the rational design of biomimetic modular polymeric materials.
Using steered molecular dynamics simulations and single-molecule force spectroscopy to guide the rational design of biomimetic modular polymeric materials.
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DOI：
10.1016/j.polymer.2008.06.047
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发表时间：
2008-09-26
期刊：
影响因子：
4.6
通讯作者：
Guan, Zhibin
中科院分区：
文献类型：
--
作者：
Guzman, Dora L.;Roland, Jason T.;Keer, Harindar;Kong, Yen Peng;Ritz, Thorsten;Yee, Albert;Guan, Zhibin
关键词：
本文描述了利用操纵分子动力学（SMD）模拟和实验单分子力谱（SMFS）研究一系列同型二聚体β-折叠模拟物的氢键与机械稳定性之间的关系的结果。由4，6，和8个氢键位点组成的二聚体在明确的氯仿溶剂中建模，并使用等速SMD研究断裂力。溶剂结构的二聚体的构象上的作用进行了分析，并没有显着的贡献氯仿分子的断裂事件。模拟的二聚体的稳定性进行了验证的力数据与原子力显微镜（AFM）为基础的SMFS在甲苯中。8H二聚体的计算模型还提供了一个可能的不匹配的二聚体中间体，这可能有助于低于预期的机械稳定性观察到的单分子AFM力的研究。此外，原子水平上的断裂机制的分析验证了机械强度的依赖性，由于施加的力下的化学键合的方向性的拉动轨迹。从这项基础研究中获得的知识将用于指导具有折叠纳米结构的模块化聚合物的进一步设计，通过将弱的非共价相互作用策略性地编程到聚合物主链中。
This article describes results on using steered molecular dynamics (SMD) simulations and experimental single molecule force spectroscopy (SMFS) to investigate the relationship between hydrogen bonding and mechanical stability of a series of homodimeric β-sheet mimics. The dimers consisting of 4, 6, and 8 H-bonding sites were modeled in explicit chloroform solvent and the rupture force was studied using constant velocity SMD. The role of solvent structuring on the conformation of the dimers was analyzed and showed no significant contribution of chloroform molecules in the rupture event. The simulated stability of the dimers was validated by force data obtained with atomic force microscopy (AFM)-based SMFS in toluene. The computational model for the 8H dimer also offered insight into a possible mismatched dimer intermediate that may contribute to the lower than expected mechanical stability observed by single molecule AFM force studies. In addition, atomic level analysis of the rupture mechanism verified the dependence of mechanical strength on pulling trajectory due to the directional nature of chemical bonding under an applied force. The knowledge gained from this basic study will be used to guide further design of modular polymers having folded nanostructures through strategic programming of weak, non-covalent interactions into polymer backbones.
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DOI：
10.1073/pnas.96.20.11288
发表时间：
1999-09-28
影响因子：
11.1
作者：
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