A User's Guide to Machine Learning for Polymeric Biomaterials.

The development of novel biomaterials is a challenging process, complicated by a design space with high dimensionality. Requirements for performance in the complex biological environment lead to difficult rational design choices and time-consuming empirical trial-and-error experimentation. Modern data science practices, especially artificial intelligence (AI)/machine learning (ML), offer the promise to help accelerate the identification and testing of next-generation biomaterials.

Martini 3 Coarse-Grained Force Field for Carbohydrates.

The Martini 3 force field is a full reparametrization of the Martini coarse-grained model for biomolecular simulations. Due to the improved interaction balance, it allows for a more accurate description of condensed phase systems. In the present work, we develop a consistent strategy to parametrize carbohydrate molecules accurately within the framework of Martini 3.

Automation and data-driven design of polymer therapeutics.

Polymers are uniquely suited for drug delivery and biomaterial applications due to tunable structural parameters such as length, composition, architecture, and valency. To facilitate designs, researchers may explore combinatorial libraries in a high throughput fashion to correlate structure to function. However, traditional polymerization reactions including controlled living radical polymerization (CLRP) and ring-opening polymerization (ROP) require inert reaction conditions and extensive expertise to implement.

Programmable Assembly of Iron Oxide Nanoparticles Using DNA Origami.

Magnetic iron oxide nanoparticles (IONPs) have received significant interest for the use in biomedical applications. The assembly of IONPs into larger superstructures has been used to modify the properties and functionality of these particles. For example, the clustering of IONPs can lead to improvements in MRI contrast generation, changes in heat generation during magnetic fluid hyperthermia, and alterations to pharmacokinetics and biodistribution.

Tunable DNA Origami Motors Translocate Ballistically Over μm Distances at nm/s Speeds.

Inspired by biological motor proteins, that efficiently convert chemical fuel to unidirectional motion, there has been considerable interest in developing synthetic analogues. Among the synthetic motors created thus far, DNA motors that undertake discrete steps on RNA tracks have shown the greatest promise. Nonetheless, DNA nanomotors lack intrinsic directionality, are low speed and take a limited number of steps prior to stalling or dissociation.

Structurally Ordered Nanowire Formation from Co-Assembly of DNA Origami and Collagen-Mimetic Peptides.

We describe the co-assembly of two different building units: collagen-mimetic peptides and DNA origami. Two peptides CP and sCP are designed with a sequence comprising a central block (Pro-Hyp-Gly) and two positively charged domains (Pro-Arg-Gly) at both N- and C-termini. Co-assembly of peptides and DNA origami two-layer (TL) nanosheets affords the formation of one-dimensional nanowires with repeating periodicity of ∼10 nm.

Purification Techniques for Three-Dimensional DNA Nanostructures.

Separation of self-assembled three-dimensional nanostructures from excess staple strands, misfolded structures, or unattached functional elements is critical for downstream applications. Numerous purification techniques exist, with varying yields, purities, and hetero-element compatibilities. In this chapter, we focus on three such techniques-agarose gel electrophoresis, ultrafiltration, and polymeric bead pull-down-which together satisfy requirements for a range of applications.

Site-Specific Surface Functionalization of Gold Nanorods Using DNA Origami Clamps.

Precise control over surface functionalities of nanomaterials offers great opportunities for fabricating complex functional nanoarchitectures but still remains challenging. In this work, we successfully developed a novel strategy to modify a gold nanorod (AuNR) with specific surface recognition sites using a DNA origami clamp. AuNRs were encapsulated by the DNA origami through hybridization of single-stranded DNA on the AuNRs and complementary capture strands inside the clamp.

Controlling Iron Oxide Nanoparticle Clustering Using Dual Solvent Exchange Coating Method.

Superparamagnetic iron oxide nanoparticles (SPIOs) have considerable promise for magnetic resonance imaging, drug/gene delivery, and hyperthermia applications. It has been shown recently that self-assembly of SPIOs into large superstructures can have a significant impact on their magnetic properties and functionality. In this work, we developed a novel method for controlling the clustering of SPIOs with two different core sizes (8 nm and 15 nm) by varying the amount of amphiphilic coating molecules used during the dual solvent exchange coating process.

Poly(PS-b-DMA) micelles for reactive oxygen species triggered drug release.

A new micelle drug carrier that consists of a diblock polymer of propylene sulfide (PS) and N,N-dimethylacrylamide (poly(PS₇₄-b-DMA₃₁₀)) has been synthesized and characterized for site-specific release of hydrophobic drugs to sites of inflammation. Propylene sulfide was first polymerized using a thioacyl group transfer (TAGT) method with the RAFT chain transfer agent (CTA) 4-cyano-4-(ethylsulfanylthiocarbonylsulfanyl) pentanoic acid (CEP), and the resultant poly(PS₇₄-CEP) macro-CTA was used to polymerize a second polymer block of DMA using reversible addition-fragmentation chain transfer (RAFT). The formation of the poly(PS₇₄-b-DMA₃₁₀) diblock polymer was confirmed by ¹H NMR spectra and gel permeation chromatography (GPC).