Major
Chemistry
Anticipated Graduation Year
2024
Access Type
Open Access
Abstract
To optimize the dissolution of drug molecules, various co-crystallites can be added to the molecule. We studied the interactions between acetaminophen and a variety of co-crystallites that alter the aggregation and dissolution of the crystalline form, specifically the co-crystals of citrate and oxalate. Using molecular dynamics simulations, we observed how these various structures of acetaminophen form in water, as well as how they formed in a vacuum. Furthermore, we placed these molecules in a virtual box and observed how the crystal structure dissolved. We will use this data to predict the interactions and relative dissolution rates of these molecules.
Faculty Mentors & Instructors
Dr. Olsen, Department of Chemistry and Biochemistry
Creative Commons License
This work is licensed under a Creative Commons Attribution-Noncommercial-No Derivative Works 3.0 License.
Simulations of the Interactions of Acetaminophen and Various Co-Crystallites
To optimize the dissolution of drug molecules, various co-crystallites can be added to the molecule. We studied the interactions between acetaminophen and a variety of co-crystallites that alter the aggregation and dissolution of the crystalline form, specifically the co-crystals of citrate and oxalate. Using molecular dynamics simulations, we observed how these various structures of acetaminophen form in water, as well as how they formed in a vacuum. Furthermore, we placed these molecules in a virtual box and observed how the crystal structure dissolved. We will use this data to predict the interactions and relative dissolution rates of these molecules.