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Meeting 2022 TMS Annual Meeting & Exhibition
Symposium BioNano Interfaces and Engineering Applications
Presentation Title Computational Modeling of Cyanine Dyes Attached to DNA Scaffolds
Author(s) Austin Biaggne, Lan Li
On-Site Speaker (Planned) Austin Biaggne
Abstract Scope Cyanine dyes have been shown to exhibit molecular aggregation and exciton delocalization. The molecular aggregation and exciton delocalization of dyes are useful for the development of excitonic devices. The functionality of excitonic devises is determined by the dynamics of excitons on the aggregate, such as exciton exchange and exciton-exciton interaction. The orientation and electronic properties of cyanine dyes when bound to DNA scaffolds were studied using density functional theory (DFT), time dependent (TD-) DFT, and molecular dynamics (MD). Using DFT and TD-DFT, dye monomer static dipole differences and transition dipole moments, both of which contribute to exciton dynamics, were calculated. MD simulations of the dyes covalently bound to DNA scaffolds were done to examine the orientations of the dyes when aggregated. Using the static dipole differences and transition dipole moments together with dye orientations, excitonic coupling and interaction energies were calculated.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, Modeling and Simulation, Biomaterials

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Calcium Phosphate-based Bone Grafts with Curcumin and Vitamin C Shows Osteogenic, Chemo-preventive and Anti-bacterial Potential for Orthopaedic and Dental Applications
Computational Investigation of DNA-scaffolded Squariane Dye Aggregates
Computational Modeling of Cyanine Dyes Attached to DNA Scaffolds
Controlled Synthesis of Polystyrene/Citrate Capped AuNPs Microparticles for the Colorimetric Detection of Hg2+ Ions through Aptamer-target Interaction
Designing and Optimization of Bio-inspired 3D Structures — From Ordered TPMS to Disordered Reaction Models
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Gingerol and EGCG Enhance Osteogenic and Antibacterial Properties of Ag-doped CaP Bone Grafts
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Inductively Coupled Plasma for Cell and Microbial Interfacing Surfaces
K-14: AuNps Tailored Microneedle Based Point of Care Device Fabrication for Hormonal Sensing
K-15: Potentiometric Immunosensor for the Selective Thyroxine Detection Using Cu-MOF@PANI Composite in Serum Samples
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Zinc Functionalized Polydopamine-curcumin Coated 3D Printed Calcium Phosphate Scaffolds for Enhanced Osteogenesis, and in Vitro Chemoprevention
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