Research Experiences for Undergraduates in Computational Methods with Applications in Materials Science
MSU Affiliation
College of Arts and Sciences; Department of Chemistry; Center for Computational Sciences
Major
Bioengineering and Biomedical Engineering
Research Mentor
Steven Gwaltney
Creation Date
7-27-2026
Abstract
Poly(2- (dimethylamino) ethyl) methacrylate (pDMAEMA) is a charge-shifting polymer that can be attached to genetic material like mRNA and that aids delivery into cells. pDMAEMA has been studied in vitro to determine its intercellular interactions, but the intracellular mechanisms are not well understood. However, using computational chemistry methods like molecular dynamics (MD) simulations, we observed intracellular mechanics at an atomic level to understand the delivery and release of mRNA into a cell with pDMAEMA polymers. This was accomplished by completing individual MD simulations of pDMAEMA and mRNA. Initial simulations were completed of pDMAEMA decamers. Following that, the mRNA sequence that encodes the H28-MCherry fluorescent protein was simulated. This protein was used as a convenient indicator if the mRNA reaches the cells. Finally, the polymer and mRNA were combined in simulations to understand their interactions with each other and their cell delivery mechanisms. Gaining understanding of how pDMAEMA releases mRNA could pave the way to more variety in the delivery of gene therapies, which will allow for treatment of currently untreatable disorders. This research will also help further in vivo and in vitro research to understand the real implications of using pDMAEMA as a delivery mechanism of mRNA into cells and how it impacts cells post-mRNA release.
Presentation Date
Summer 7-30-2026
Keywords
mRNA, computational chemistry, molecular dynamics
Recommended Citation
Weston, Heather L.; Nguyen, Loan; and Gwaltney, Steven, "Modeling mRNA Delivery and Release by the Charge-Shifting Polymer pDMAEMA" (2026). Research Experiences for Undergraduates in Computational Methods with Applications in Materials Science. 21.
https://scholarsjunction.msstate.edu/ccs-reu/21
