Creating an autonomous robot that performs a complicated task at the molecular level is the ultimate goal of nanotechnology. DNA/RNA origami has the advantage of creating dynamic nanostructures, which is extremely difficult to realize using other materials or nanofabrication methods because their geometric and kinetic properties are well understood. Here we aim to design high-performance kinematic nanorobots for reconfigurable DNA/RNA origami nanostructures based on our multiscale computational analysis methods. Such nanorobots, triggered by ion concentration, temperature, or light with a specific wavelength, can be used for sensing, manipulating, and transporting nanomaterials with a single-molecule scale.

Performing a full atomic-scale simulation for structural DNA/RNA assemblies is inhibited by the high computational cost. On the other hand, simplified structural modeling often suffers from determining proper model parameters. We have been developing multiscale modeling and analysis methods by systematically identifying sequence-dependent properties of structural DNA/RNA motifs using molecular dynamics simulation and incorporating them into finite-element-based structural models. In this way, we can predict the three-dimensional shape and physical properties of DNA/RNA nanostructures quickly, thereby streamlining nucleic acid sequence design to fit the target shape. Recently, we've extended our research to include AI-driven structural analysis and design of nucleic acid nanostructures. By leveraging machine learning with accumulated data on 3D shapes and analysis results, we automate and optimize the process of analyzing and designing nucleic acid structures, enhancing efficiency and accuracy.

Nucleic acid nanostructures that use nucleic acids, which are essentially biomolecules, as building blocks have excellent bio-compatibility as well as diversity of functions. Since the breakthrough demonstration of DNA/RNA origami's ability to create intricate shapes and diverse functionalities, numerous biological applications have been explored, including drug delivery, modulation of bio-signal pathways, and disease diagnostics. Based on our experience in various DNA/RNA origami structures and advanced structural analysis technology, our group is actively engaged in investigating bio-applications such as intracellular substance/drug delivery, cell cryoprotection, and immunotherapy.