Ciprofloxacin Binding to Carbon Nanotubes

At the AUST Applied Simulation and Modelling Lab (AASML), we utilize molecular dynamics (MD) simulations and computational modeling to explore how advanced nanomaterials can tackle pressing environmental challenges.

Our ongoing research centers on the adsorption of pharmaceutical pollutants, like ciprofloxacin, onto carbon nanotubes for water purification. Because antibiotics in wastewater and natural water systems resist conventional treatment, developing highly efficient adsorption materials has become a crucial priority.

Through MD simulations, we investigate the interactions between ciprofloxacin molecules and single-walled carbon nanotubes across various environmental conditions. We evaluate adsorption mechanisms, binding energies, molecular positioning, hydration effects, hydrogen-bond networks, and how surrounding water molecules influence the adsorption process. These studies deliver atomistic-level insights into the mechanisms of pollutant capture and removal.

Beyond MD simulations, we integrate numerical methods, scientific programming, and machine learning to speed up the analysis and prediction of adsorption behaviors. By merging simulation-driven data with computational intelligence, our goal is to build highly efficient models for understanding molecular interactions and optimizing nanomaterials for environmental use.

Students who join our research group will acquire hands-on experience in GROMACS, molecular modeling, force-field implementation, trajectory analysis, scientific computing, data-driven modeling, and high-performance computing. Additionally, they will learn to reproduce and validate published scientific findings—a vital skill in modern computational research.

We are looking for driven undergraduate students with interests in computational chemistry, molecular dynamics, machine learning, environmental engineering, nanotechnology, materials science, and scientific computing.