Network for Computational Nanotechnology - Engineered nanoBIO Node

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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.