Simulations of Surfactant-Celecoxib Nanocrystal Interactions
Major
Biological Science
Anticipated Graduation Year
2020
Access Type
Open Access
Abstract
Using Molecular Dynamics (MD), the interactions of 13 bile salts with celecoxib nanocrystals were simulated. A nanocrystal of celecoxib was placed at the center of a cube of water. The surfactants were placed randomly in this box at two concentrations. Using Nanoscale Molecular Dynamics (NAMD), MD simulations were created for 100 ns. At the high concentration, kinetics of binding was biphasic, slowing after approximately 10 surfactants bound to the nanocrystal. The bile salts interact differently with the ridges and sides of the nanocrystal. The main driving force for the binding of surfactant to the surfaces appears to hydrophobic interactions.
Supported By
Ken W. Olsen
Creative Commons License
This work is licensed under a Creative Commons Attribution-Noncommercial-No Derivative Works 3.0 License.
Simulations of Surfactant-Celecoxib Nanocrystal Interactions
Using Molecular Dynamics (MD), the interactions of 13 bile salts with celecoxib nanocrystals were simulated. A nanocrystal of celecoxib was placed at the center of a cube of water. The surfactants were placed randomly in this box at two concentrations. Using Nanoscale Molecular Dynamics (NAMD), MD simulations were created for 100 ns. At the high concentration, kinetics of binding was biphasic, slowing after approximately 10 surfactants bound to the nanocrystal. The bile salts interact differently with the ridges and sides of the nanocrystal. The main driving force for the binding of surfactant to the surfaces appears to hydrophobic interactions.