Research Update!- Materials Science and Computational Modeling

In my endeavor to create better delivery mechanisms for toxic chemotherapies, I explored different materials that could be both bio-compatible and effective at drug diffusion. Hydrogels are 3-dimensional polymer networks that are water-based, making them not only bio-compatible, but their diffusion modulable. However, with my expertise mainly lying in biochemistry and biology, diving into materials science concepts on the edge of innovation has been a steep learning curve.

I tackled the monumental field of materials science bit by bit, first by seeking out prominent literature and crash courses to introduce me to basic, crucial concepts. A book I found particularly informative was Basic Concepts for Simple and Complex Liquids as an introduction to materials science. From there, I focused my learning specifically on hydrogels and their properties, because the vast field is too large to tackle all at once. Transitioning to more targeted research papers and articles, I broke down the diffusion properties of hydrogels under different conditions and the concept of crosslinking. Something particularly interesting to me was the effect of different polymers in similar crosslinking structures, and how the different polymers affected the gel’s properties.

After gaining sufficient background knowledge, I started brainstorming research questions that could combine my biochemistry and materials science knowledge. I researched the current work being done in hydrogel drug delivery, and the primary issues researchers were facing in preventing clinical application. A main issue with using hydrogels and hydrophilic, small molecule drugs was the concept of drug bursts—when the hydrogel, instead of slow releasing a drug over a set period of time, gets clogged up and then releases the drug all at once. With most chemotherapies being extremely toxic and their quantities carefully controlled, the possibility of this happening puts a damper on making hydrogel treatments clinically available.

Based on the double-layered hydrogel work by Hu et al., and other papers focused on mitigating drug bursts, I proposed a 3-layered gel for hydrophilic, small molecule drugs. With an idea fleshed out, I started searching for modeling software to test my idea. I am currently working on learning how to use LAMMPS open-source modeling software. My next steps include modeling my proposal, testing it under different tumor microenvironment conditions, and reporting on my conclusions!