SGER: A Hybrid Computational Geometry and Haptic Approach for Enabling Interactive Computer-Aided Design for Bionanotechnology

这项探索性研究小额赠款的研究目标是探索计算几何和触觉方法，以实现生物纳米技术的生物分子的实时建模和虚拟组装。 生物纳米技术的新兴领域需要新的设计工具，使分子相互作用的交互式建模，同时考虑在纳米级遇到的不同物理现象。 然而，分子相互作用的建模是一项极具挑战性的任务，因为分子可以获得的可能分子构象（或形状）的数量随着分子尺寸的增加而呈指数增长。 此外，分子力在决定分子是否能够成功组装在一起以产生生物纳米尺度产品方面起着重要作用。 本研究探讨了一种基于几何的方法来简化各种大小的分子的表示以实现实时建模的可行性。 所开发的方法将与触觉设备集成，以在分子组件的组装过程中实现关键分子力的感觉和识别。 从小的药物分子到蛋白质的分子都将被测试，以验证拟议的研究。 如果成功，这项研究的结果将是创建基于触觉的计算机辅助设计（CAD）工具的基础，该工具将使研究人员能够虚拟组装生物分子，以探索潜在的生物纳米尺度设计。 这些产品的例子包括新的药物和纳米器件与生物传感和药物输送的应用。 这项研究的结果也将有助于理解生物过程和实验测试之前的假设测试，以减少生物纳米尺度产品的开发时间。 拟议研究的成果将传播到研究和工业界，以便将生物纳米技术快速实现为社会实际可用的产品。

The research objective of this Small Grant for Exploratory Research is to explore computational geometry and haptic methodologies for enabling the real-time modeling and virtual assembly of biological molecules for bionanotechnology. The emerging area of bionanotechnology requires new design tools that enable the interactive modeling of molecular interactions while considering the different physical phenomena encountered at the nanoscale. However, the modeling of molecular interactions is an extremely challenging task given that the number of possible molecular conformations (or shapes) that a molecule can attain grows exponentially as the size of the molecule increases. Moreover, molecular forces play a major role in determining whether molecules can successfully assemble together to create a bionanoscale product. This research explores the feasibility of a geometric-based method to simplify the representation of molecules of various sizes for achieving real-time modeling. The developed method will be integrated with a haptic device to enable the feeling and identification of key molecular forces during the assembly of the molecular components. Molecules ranging from small pharmaceutical drug molecules to proteins will be tested to validate the proposed research. If successful, the results of this research will be fundamental towards the creation of a haptic-based computer-aided design (CAD) tool that will enable researchers to virtually assemble biological molecules to explore potential bionanoscale designs. Examples of these products include new pharmaceutical drugs and nanoscale devices with applications in biosensing and drug delivery. The results of this research will also facilitate the understanding of biological processes and the testing of hypotheses prior to experimental testing to reduce the development time of bionanoscale products. Outcomes of the proposed research will be disseminated to reach the research and industry communities for the rapid realization of bionanotechnology into actual usable products for the society.