|About this Abstract
||2022 TMS Annual Meeting & Exhibition
||BioNano Interfaces and Engineering Applications
||Computational Investigation of DNA-scaffolded Squariane Dye Aggregates
||German Barcenas, Lawrence Spear, Lan Li
|On-Site Speaker (Planned)
Dye aggregates produce excitonic interactions when orientation conditions are created. To create these conditions, DNA nanotechnology provides scaffolding upon which dyes attach in an aqueous environment. The strength of excitonic interaction is determined by dye-dye orientations engendered by DNA-scaffolding as well as their static and transition dipoles. In addition, the propensity to aggregate in their solvent environment impacts orientation. Therefore, excitonic interactions of dye aggregates can be mediated by tailoring dyes’ dipole strengths and solubility to promote aggregation. Here, functional groups are introduced to the squaraine (SQ) dyes scaffolded on a DNA Holliday Junction. Computational modeling methods, combining density functional theory and molecular dynamics, provide detailed insights into SQ aggregate orientation and the impact of functional groups. The determination of potential functional group candidates using cheminformatics methods coupled with the unsupervised machine learning of custom dye datasets will be discussed in the presentation as well.
||Computational Materials Science & Engineering, Nanotechnology, Modeling and Simulation