Date of Award
2026-05-01
Degree Name
Doctor of Philosophy
Department
Chemistry
Advisor(s)
Lela Vukovic
Abstract
The dynamic interactions between biomolecules and synthetic compounds and materials is at the forefront of contemporary scientific exploration, propelling advancements in medicine, nanotechnology, and materials science. These complex interactions bear considerable importance, both in pushing forward applications in medicine, nanotechnology, and materials science and in uncovering extensive implications for both the environment and human health. Molecular dynamics (MD) simulations are a suitable tool that can help us in understanding such interactions at molecular level. My dissertation investigates these interactions in three types of systems. First, I examined single-walled carbon nanotubes (SWNTs) as potential sensors for screening of antimicrobial peptides. Specifically, this study examined the suitability of phospholipid-coated SWNTs as abiotic sensors. Using MD simulations, I investigated the structural changes in lipid coatings induced by antimicrobial peptides. Second, I examined how the emerging materials impact human health, by exploring the effects that Per- and Polyfluorinated Substances (PFAS) impact the stability and function of crucial proteins. In this project, I studied the impact of perfluoro octanoic acid (PFOA) on the milk protein, -lactoglobulin (BLG). In this project, I used both the computational techniques and the experimental techniques, including the circular dichroism spectroscopy and fluorescence spectroscopy to study protein structure and function in the presence and absence of PFOA. Lastly, MD simulations were used to study the overall structural organization of plant cell wall components in the Arabidopsis thaliana (A. thaliana) plasma membrane, revealing the effects of the cell wall on plasma membrane properties. This model of a plant cell membrane will serve as a starting point for investigating interactions between molecules or peptides and plant membranes at the molecular level.
Language
en
Provenance
Received from ProQuest
Copyright Date
2026-05
File Size
136 p.
File Format
application/pdf
Rights Holder
Anju Yadav
Recommended Citation
Yadav, Anju, "Understanding And Characterizing Molecular Interactions At Bio Logical Interfaces To Control Transport Across Complex Biological Barriers" (2026). Open Access Theses & Dissertations. 4827.
https://scholarworks.utep.edu/open_etd/4827