BioNano Interfaces and Engineering Applications: Bionano Interfaces & Engineering Applications III
Sponsored by: TMS Functional Materials Division, TMS Structural Materials Division, TMS: Biomaterials Committee
Program Organizers: Candan Tamerler, University of Kansas; Hendrik Heinz, University of Colorado Boulder; Kalpana Katti, North Dakota State University; Terry Lowe, Colorado School of Mines; Po-Yu Chen, National Tsing Hua University

Wednesday 8:30 AM
March 2, 2022
Room: 201A
Location: Anaheim Convention Center

8:30 AM  Invited
Alloy Design via 3D Printing for Metallic Implants: Amit Bandyopadhyay1; Susmita Bose1; 1Washington State University
    3D Printing (3DP) or additive manufacturing (AM) is known for printing complex shapes, offering design flexibility and customization opportunities for defect-specific patient-matched implants. 3DP or AM can also be used to innovate novel alloys for application-specific needs. The application of 3DP can pave the way towards manufacturing innovative metallic implants, combining structural variations at different length scales and tailored compositions designed for specific biological responses. Specific alloy chemistries can be innovated to enhance biocompatibility for load-bearing implants or add inherent antibacterial resistance to mitigate infections in vivo. Designing new alloy chemistries and structural modifications such as adding porosities can be accomplished in one operation via 3D Printing. This talk will focus on alloy design via 3D Printing for metallic implants from processing, mechanical properties, and biological characterizations in vitro and in vivo.

9:10 AM  Invited
Bioinspired Interface for Titanium Implants: Malcolm Snead1; Candan Tamerler2; Casey Chen1; 1Usc, Center For Craniofacial Mol Biol Ostrow School Of Dentistry Of; 2University of Kansas
    Expanded use of dental implants has increased the prevalence of peri-implant disease that lead to implant failure. Peri-implant disease results from microbiota dysbiogenesis triggering a host immune inflammatory response that destroys tissue. At an incidence of 14.5% with over 3 million implants placed, and growing by 500,000/year, a reduced service life ending in failure will adversely impact public health and increase health care costs. We developed an antimicrobial bifunctional peptide film to slow disease progression. Based on a high-affinity titanium binding peptide that anchors an anti-microbial peptide to the implant surface, greater than 98% coverage is achieved in <2 minutes even in the presence of contaminating protein, to produce a film durable to mechanical brushing that kills >90% of bacterial. This non-surgical approach improves oral health by delivering a simple to reapply multiple times by a water-delivered bifunctional peptide film serving to control microbial dysbiogenesis and reduce disease progression.

9:40 AM  
Computational Investigation of DNA-scaffolded Squariane Dye Aggregates: German Barcenas1; Lawrence Spear1; Lan Li1; 1Boise State University
    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.

10:00 AM Break

10:20 AM  
Computational Modeling of Cyanine Dyes Attached to DNA Scaffolds: Austin Biaggne1; Lan Li1; 1Boise State University
    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.