CDS&E: Modeling and Property Evaluation of Self-Assembled Nano-Tubes

在许多生物体中，自组装是一个普遍存在的、自然发生的过程。了解自然界的自组装过程可能会为新的计算和信息学范式开辟新的和基本的方法。这项研究将回答有关自组装管状结构如何形成的基本问题，并提供一种新的计算多尺度方法来评估其力学性能。与现有方法相比，该方法的新颖性源于在涉及连续/几何和离散方法的多个层次上集成模型。这项研究是机械工程、计算机科学、分子生物物理学和计算科学的交叉，对纳米和生物技术的进步具有直接意义，其目标是设计和制造用于多种健康/医疗应用的自组装结构，包括药物输送和设备组件。该研究将结合离散和几何模型以及粗粒度分子动力学模拟，以达到捕获微管自组装动力学的多尺度模型。特别是，多尺度模型将从微管自组装的局部（原子）和全局（离散和几何）表示的新集成中出现，包括纳米级构建块的界面，机械化学相互作用以及形成微管所涉及的随机和时间过程。基于这种多尺度模型的模拟将揭示微管自组装的一些生物/几何规则，从而产生具有不同力学性能的多功能管状结构。模拟的自组装结构将与文献中的其他原始数据/模型进行验证。这些模型在多个层面上代表了对理解微管自组装背后的科学的重大贡献。这些贡献也可能使管状结构在纳米和生物技术应用中的应用在未来取得进展，包括传感、驱动、自我修复和药物输送。此外，该项目将对两名研究生的培训产生积极影响，他们将创建多尺度方法。研究成果将在科学会议上提出，并将通过www和YouTube媒体传播，从而使更广泛的社区参与进来。该项目包括为本科生、高中生和未被充分代表的少数民族提供指导。

Self-assembly is a ubiquitous, naturally occurring process in many living organisms. Understanding the self-assembly process in nature might open up new and fundamental approaches to novel computational and informatics paradigms. This research will answer fundamental questions regarding how self-assembled tubular structures are formed and provide a novel computational multi-scale methodology for evaluating their mechanical properties. The novelty of the methodology stems from integrating models at multiple levels involving continuum/geometric and discrete approaches as compared to existing approaches. This research, which lies at the intersection of mechanical engineering, computer science, molecular biophysics and computational science, has direct implications for advances in nano- and biotechnologies with the goal of designing and manufacturing self-assembled structures for multiple health/medical applications including drug delivery and device components. The research will combine discrete and geometric models along with coarse-grained molecular dynamics simulations to arrive at a multi-scale model that captures the microtubule self-assembly dynamics. In particular, the multi-scale model will emerge from a novel integration of local (atomistic) and global (discrete and geometric) representations of the microtubule self-assembly, including the interfaces at nano-level building blocks, mechano-chemical interactions, and the stochastic and temporal processes involved in forming microtubules. Simulations based on this multi-scale model will reveal some of the biological/geometric rules of microtubule self-assembly, generating multifunctional tubular structures with varied mechanical properties. The simulated self-assembled structures will be validated with other primitive data/models from the literature. The models at multiple levels represent major contributions in understanding the science behind the self-assembly of microtubules. These contributions may also enable future advances in the use of tubular structures in nano- and biotechnology applications ranging from sensing, actuation, self-repair, and drug delivery. Additionally, this project will positively impact the training of two graduate students who will create the multi-scale methodology. Research results will be presented at scientific meetings, and will be disseminated through www and YouTube media, thereby engaging the broader community. The project includes mentoring for undergraduates, high school students and underrepresented minorities.