Dissertations, Theses, and Capstone Projects

Date of Degree

6-2026

Document Type

Doctoral Dissertation

Degree Name

Doctor of Philosophy

Program

Chemistry

Advisor

Rein Ulijn

Committee Members

Tell Tuttle

Sharon M Loverde

Shana Elbaum-Garfinkle

Subject Categories

Analytical Chemistry | Biochemistry, Biophysics, and Structural Biology | Biophysics | Chemistry | Computational Chemistry | Laboratory and Basic Science Research | Medicinal-Pharmaceutical Chemistry | Other Life Sciences

Keywords

peptides, serotonin, cancer, drug, experiment, computation

Abstract

Short peptides can form adaptive supramolecular assemblies, and understanding how minimal sequences organize around neurometabolites or hydrophobic cancer drugs enables the rational design of functional materials. This thesis combines molecular dynamics with experimental validation to establish design rules linking peptide sequence to emergent structure and function. Chapter 1 outlines the molecular determinants governing peptide assembly. Chapter 2 reviews computational workflows that reveal sequence-dependent conformations and supramolecular organization. Chapter 3 applies these principles to Dynamic Peptide Libraries which identify tetrapeptides that selectively interact with neurometabolites. Chapter 4 extends the same interaction-driven framework to design tryptophan-rich pentapeptides that co-assemble with kinase inhibitors into reproducible core–shell nanoparticles. Collectively, the studies demonstrate that short peptides can act as programmable supramolecular elements capable of selective molecular recognition and hydrophobic drug stabilization. Future work may expand these design principles to broader metabolite classes and new therapeutics, enabling increasingly predictive approaches towards peptide-based supramolecular materials.

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