Presentation Title

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

Creative Commons License
This work is licensed under a Creative Commons Attribution-Noncommercial-No Derivative Works 3.0 License.

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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.