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

Chemical Physics

Research Mentor

Steven Gwaltney

Creation Date

7-27-2026

Abstract

Charge-shifting polymers are highly effective at binding nucleic acids during transport and releasing them once inside target cells. This project investigates the chemical behavior of te-pDMAEMA, (poly[2-(dimethylamino) ethyl thiomethacrylate), and the interactions between an RNA molecule and te-pDMAEMA within a water and NaCl solution that aims to mimic the cellular environment. H2B-mcherry is an RNA sequence that codes for the mCherry fluorescent protein. Molecular dynamics simulations are the methods used to analyze and visualize the physical movements of these molecules over time through Newton's laws of motion. These tools were used for polymer building, optimizing conformers, calculating equilibrium geometries, and calculating partial atomic charges. This study aims to improve understanding of polyplexes involving RNA delivery systems and to contribute information towards these electrostatic interactions.

Presentation Date

Summer 7-30-2026

Keywords

mRNA, computational chemistry, molecular dynamics

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