Network for Computational Nanotechnology - Engineered nanoBIO Node

在大约60年前费曼提出的最初公式中，纳米技术始于一种简单但强大的设备愿景，该设备旨在将整个大英百科全书写在大头针的头部。纳米技术现在是一个多学科领域，利用工程、物理、材料科学、化学、计算和生物学的原理，为电子、医学和能源等不同领域的应用设计设备。由于生物学固有的多尺度特性，纳米技术在生物领域的安全和成功应用需要推进费曼的原始愿景。这些纳米生物设备的工程设计必须基于基于纳米技术的设备如何在蛋白质、细胞、组织和器官水平上与生物系统相互作用的知识。印第安纳大学(IU)设计的NanoBio节点将开发一套强大的集成计算纳米技术工具，以解决这一复杂的多尺度问题，并促进发现用于生物应用的定制、高效和安全的纳米设备。这些计算工具将经过实验测试和验证，它们将与IU在高性能计算和可扩展数据分析平台方面的关键网络基础设施优势相结合。它们将通过显著增强工程纳米颗粒的靶向和成像能力，从而提高我们为癌症治疗开发新的救命药物的能力，从而满足关键的国家健康需求，因为它们在纳米医学中的应用。该节点将与印第安纳大学的几个小组合作，包括：智能系统工程系(ISE)、生物复杂性研究所、化学系、普及技术研究所(PTI)和数字科学中心。它将把先进的并行计算中间件与计算纳米技术网络平台(NanHUB)集成在一起。该节点的总部将设在ISE，这是一个独特的部门，使NanHUB成为跨学科NanoBio社区的协作互动场所，并培训学生在纳米工程和生物工程方面的重点学科。该节点将通过研讨会和劳动力发展论坛与Science Gateways社区研究所进行广泛的外联计划，针对代表性不足的社区。基于纳米材料的设备为生物系统的靶向、成像和操作提供了前所未有的机会，并有可能彻底改变包括癌症在内的许多疾病的诊断和治疗。然而，对纳米技术在生物医学领域的潜力的这种兴奋被对工程纳米材料和生物系统之间相互作用的结果的担忧冲淡了，因为我们缺乏足够的基础了解，无法将纳米颗粒的内在特征和孵化条件与纳米颗粒的组装和运输、单细胞和多细胞行为以及最终的治疗反应联系起来。印第安纳大学设计的NanoBio节点将通过开发新的纳米科学建模和计算工具来解决这个复杂的问题，这些工具涵盖了广泛的生物学相关长度和时间尺度。该节点旨在创建用于尖端研究的计算工具，以开发生物兼容、安全和高效的纳米设备。该节点计划贡献以下工具：1)设计具有用户选择的物理化学、机械和生物兼容特性的功能纳米颗粒和自组装纳米结构；2)评估和控制纳米设备-细胞相互作用并建立纳米设备-细胞表型联系；以及3)使用纳米尺度设计元素和纳米设备-细胞表型联系实现多细胞系统的工程。这些工具将是开源的，有助于吸引使用该节点工具的全球用户社区和增强这些工具的全球开发者社区。通过引入对计算纳米技术网络基础设施能力的增强，设计的NanoBio节点将提供一个集成NanoBio工具的总体框架，使研究人员能够研究大规模生物传输和细胞表型对纳米设备设计中的调整的反应。这将使纳米设备安全性、细胞内稳定性和基于纳米设备的检测、成像和药物输送能力的指标得以开发。

In its original formulation due to Feynman almost six decades back, nanotechnology began around a simple but powerful vision of a device engineered to write the entire Encyclopedia Britannica on the head of a pin. Nanotechnology now is a multidisciplinary field where devices are designed for applications in a diverse array of fields such as electronics, medicine, and energy using principles from engineering, physics, materials science, chemistry, computing, and biology. The safe and successful application of nanotechnology in the biological realm demands an advance in the original vision of Feynman due to the inherent multiscale nature of biology. Engineering of these nanoBIO devices must be based on the knowledge of how nanotechnology-based devices interact with biological systems at the protein, cell, tissue, and organ levels. The Engineered nanoBIO node at Indiana University (IU) will develop a powerful set of integrated computational nanotechnology tools that address this complex, multiscale problem and facilitate the discovery of customized, efficient, and safe nanoscale devices for biological applications. These computational tools will be tested and validated experimentally, and they will be integrated with IU's key cyberinfrastructure strengths in high-performance computing and scalable data-analysis platforms. They will meet critical national health needs as they find applications in nanomedicine by significantly enhancing the targeting and imaging capabilities of engineered nanoparticles, thus increasing our ability to generate new life-saving medicines for cancer treatment.  The node will engage several groups at IU, including: the Department of Intelligent Systems Engineering (ISE), the Biocomplexity Institute, the Department of Chemistry, the Pervasive Technology Institute (PTI), and the Digital Science Center. It will integrate advanced parallel computing middleware with the Network for Computational Nanotechnology Cyber Platform (nanoHUB). The node will be headquartered at the ISE, a department that is uniquely positioned to make nanoHUB the place for collaborative interactions of the interdisciplinary nanoBIO community and training of students in nanoengineering and bioengineering focused subjects. The node will interact with Science Gateways Community Institute in a broad outreach program targeting under-represented communities through workshops and workforce development forums. Nanomaterials-based devices offer unprecedented opportunities for the targeting, imaging, and manipulation of biological systems and have the potential to revolutionize the diagnosis and treatment of many diseases including cancer. However, this excitement about the potential of nanotechnology in the biomedical field is tempered by concerns about the outcomes of the interactions between engineered nanomaterials and biological systems, because we lack a sufficient fundamental understanding to link intrinsic nanoparticle features and incubation conditions to nanoparticle assembly and transport, single-cell and multicellular behavior, and ultimately therapeutic response. The Engineered nanoBIO node at Indiana University will address this complex problem by developing new nanoscience modeling and computational tools that span a wide range of biologically relevant length and time scales. The node aims to create computational tools designed for cutting-edge research to develop biocompatible, safe, and efficient nanoscale devices. The node plans to contribute tools that: 1) design functional nanoparticles and self-assembled nanostructures with user-selected physicochemical, mechanical, and biocompatible properties, 2) evaluate and control nanodevice-cell interactions and establish nanodevice-cell phenotype links, and 3) enable the engineering of multicellular systems using the nanoscale design elements and the nanodevice-cell phenotype links. The tools will be open-sourced, helping to attract a global community of users employing the node's tools and a global community of developers enhancing them. By introducing enhancements to cyberinfrastructure capabilities in the Network for Computational Nanotechnology, the Engineered nanoBIO node will provide an overarching framework of integrated nanoBIO tools that will empower researchers to investigate macroscale biotransport and cell phenotype response to tweaks in the design of nanodevices. This will enable the development of metrics for nanodevice safety, intracellular stability, and nanodevice-based detection, imaging, and drug-delivery capabilities.