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

这个探索性研究的小赠款的研究目标是探索用于生物纳米技术的生物分子的实时建模和虚拟组装的计算几何和触觉方法。新兴的生物纳米技术领域需要新的设计工具，能够在考虑纳米尺度上遇到的不同物理现象的同时，对分子相互作用进行交互建模。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)的数量随着分子大小的增加而指数增长。此外，分子作用力在决定分子能否成功地组装在一起创造生物纳米级产品方面发挥着重要作用。这项研究探索了一种基于几何的方法来简化各种大小分子的表示以实现实时建模的可行性。开发的方法将与触觉设备集成在一起，从而能够在组装分子组件的过程中感受和识别关键的分子作用力。将对从药物小分子到蛋白质的各种分子进行测试，以验证拟议的研究。如果成功，这项研究的结果将为创造一种基于触觉的计算机辅助设计(CAD)工具奠定基础，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级设计。这些产品的例子包括在生物传感和药物输送方面应用的新型药物和纳米设备。这项研究的结果还将有助于了解生物过程，并在实验测试之前对假设进行测试，以减少生物纳米产品的开发时间。将向研究和产业界传播拟议研究的结果，以便迅速将生物农化技术转化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.