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Using steered molecular dynamics simulations and single-molecule force spectroscopy to guide the rational design of biomimetic modular polymeric materials

机译：使用操纵分子动力学模拟和单分子力谱技术指导仿生模块化聚合物材料的合理设计

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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.
机译：本文介绍了使用操纵分子动力学（SMD）模拟和实验性单分子力谱（SMFS）来研究一系列同型二聚体β-sheet模拟物的氢键与机械稳定性之间关系的结果。在明确的氯仿溶剂中模拟由4、6和8个H键合位点组成的二聚体，并使用恒速SMD研究断裂力。分析了溶剂结构在二聚体构象上的作用，并表明在破裂事件中氯仿分子没有显着贡献。通过使用基于原子力显微镜（AFM）的SMFS在甲苯中获得的力数据验证了二聚体的模拟稳定性。 8H二聚体的计算模型还提供了对可能存在的错配二聚体中间体的见解，这可能导致单分子AFM力研究所观察到的机械稳定性低于预期。此外，对断裂机理的原子能级分析验证了由于施加力下化学键合的方向性，机械强度对拉动轨迹的依赖性。从基础研究中获得的知识将用于通过战略性规划将弱的非共价相互作用转变为聚合物骨架的方法，进一步设计具有折叠纳米结构的模块化聚合物。

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