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

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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.