Author ORCID Identifier
Document Type
Thesis
Date of Award
2023
Degree Name
Master of Science (MS)
Department
Chemistry
First Advisor
Pere Miro
Abstract
Biofilms are the state microorganisms on surfaces which negatively impact many of processes taking place on them. For example, most microbial infections are attributed to biofilm forma- tion, with bacteria in biofilms exhibiting an antibiotic resistance several orders of magnitude than planktonic bacteria. Therefore, developing antibiofilm agents and understanding their mechanism of inhibition is essential. Citrate functionalized gold nanoparticles are well known for their an- tibiofilm properties. Recently, hybrid bisphosphonate polyoxovanadate gold nanoparticles showed a great potential to inhibit both gram-negative and gram-positive bacteria biofilm formation. How- ever, it is unknown how this species interacts with the metal surface, its role in quenching biofilm formation, or its interaction with citrate. Here, we examine the electronic structure of bisphos- phonate polyoxovanadate and their interaction with noble metal surfaces using a combination of quantum mechanical and molecular mechanics methodologies. Our preliminary investigation of well-equilibrated pristine surfaces shows that water forms two structured solvation layers from the noble metals’ surfaces. The water molecules form a network of hydrogen bonding forming up to five or six membered rings like those observed in ice water. The addition of bisphospho- nate polyoxovanadate species are found to bind to the surfaces of noble metals. The data shows potential binding of the studied species on metal surfaces which could play a major role in the experimentally observed biofilm growth inhibition.
Subject Categories
Computational Chemistry
Keywords
Biofilm, Bisphosphonate polyoxovanadate, Inhibition, Molecular dynamics, Noble metals, Simulation
Number of Pages
77
Publisher
University of South Dakota
Recommended Citation
Mahama, Mahamadu Tiah, "Molecular Biofilm Inhibitors on Noble Metal Surfaces" (2023). Dissertations and Theses. 191.
https://red.library.usd.edu/diss-thesis/191
