CHED 1285 |
| The interactions of arginine with sodium montmorillonite were studied using theoretical atomic level calculations to explore the nature of the interactions at the surface. Montmorillonite is widespread in natural soils, making its interactions with amino acids relevant in bioremediation. Furthermore, it has recently become a matter of interest in nanotechnology as a precursor to composite materials and a possible participant in drug-delivery systems. In the present calculations, the interlayer spacing of montmorillonite was increased by incorporating water molecules, and the amino acid conformations for relevant pHs were obtained surrounding the molecules with numerous discrete water molecules and minimizing the system at the semi empirical level. The optimized amino acids were then placed in the interlayer space in a series of initial positions to provide sampling. Molecular mechanics calculations provided data that were compared to molecular dynamics calculations and to prior studies of interactions of glyphosate, AMPA, sarcosine and lysine. |
|
Undergraduate Research Poster Session: Medicinal Chemistry
2:00 PM-4:00 PM, Monday, April 7, 2008 Morial Convention Center -- Hall A, Poster
Division of Chemical Education |