(A-5) Computation-aided Design of DNA-inspired Janus Base Nanomaterials for Small Molecules Delivery

The design of nanomaterials-based small molecule delivery relies on the slow and cost-inefficient approach. These limitations significantly impact the development of small-drug molecule therapy and impede its translation into clinics. Recently, the development of high-fidelity computational algorithms and methods can provide mechanistic insight into nanomaterials. Herein, we utilized computation-aided methods to develop DNA-inspired nanomaterials called Janus-base Nanotubes (JBNt) to deliver small molecules. We predicted a small molecule formulation of JBNt to deliver small drug molecules using the computation-aided design (using doxorubicin).