Interaction of some phytochemical compounds with Er2O3 nanoparticle: First principle study
DFT calculations were conducted using Gaussian 09 at the B3LYP/6-311 + + G(d,p) level to determine HOMO-LUMO energy gaps, dipole moments, and polarizability of the phytochemicals. MD simulations, performed using GROMACS 2019 with the CHARMM36 force field and TIP3P water model, analyzed the dynamics of phytochemical adsorption on a 5 nm Er<sub>2</sub>O<sub>3</sub> nanoparticle over 50 ns. Key parameters such as interaction energies, root mean square deviations (RMSD), radial distribution functions (RDF), and water solubility (logS) were evaluated using ALOPGPS 2.1 software.
Authors
- Mahmood Akbari (ORCID: https://orcid.org/0000-0003-1875-2721)
Institutions
- University of South Africa (ZA)
Publication Details
- Journal
- Journal of Molecular Modeling
- Published
- 2025-04-03
- DOI
- https://doi.org/10.1007/s00894-025-06361-4
- Citations
- 4
- Primary Topic
- Free Radicals and Antioxidants
- Type
- article
- Field-Weighted Citation Impact
- 3.74
Funders
- National Research Foundation
- University of South Africa
- Center for High Performance Computing