Author ORCID Identifier

Date Available


Year of Publication


Degree Name

Master of Science (MS)

Document Type

Master's Thesis


Arts and Sciences



First Advisor

Dr. Edith Caroline Glazer


Modern-day medicinal chemistry has provided researchers with a wide variety of tools to not only gather greater insight from their data, but also to generate data in new ways. One such tool is the construction of computational protein models from crystallographic datasets, and their subsequent use to understand the structure-activity relationships of protein-ligand complexes. These models can be utilized for their predictive power to inform the synthesis of, and improvement of, lead compounds. It is the goal of this work to employ such models to the CYP450 enzyme system such that potent and selective inhibitors can be designed, evaluated biologically, and understood through the lens of protein-ligand structure-activity relationships.

Digital Object Identifier (DOI)

Funding Information

This study was supported by the National Institutes of Health Grant no. 3R01GM138882-02S1 in 2021.

Example Analysis of MD Results.pdf (2056 kB)
Tutorialized discussion of typical MD results and their interpretation.