Author ORCID Identifier

Document Type


Date of Award


Degree Name

Master of Science (MS)



First Advisor

Pere Miro


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


Biofilm, Bisphosphonate polyoxovanadate, Inhibition, Molecular dynamics, Noble metals, Simulation

Number of Pages



University of South Dakota

Available for download on Wednesday, January 15, 2025