Date of Award
1-1-2021
Document Type
Dissertation
Degree Name
Ph.D. in Chemistry
Department
Chemistry and Biochemistry
First Advisor
Nathan I. Hammer
Second Advisor
Ryan C. Fortenberry
Third Advisor
Steven R. Davis
Relational Format
dissertation/thesis
Abstract
As optical measurements have grown increasingly more precise with the rage of the technological revolution, the computer’s ability has matched in computing speed to produce accurate quantum chemical predictions of systems ranging from the atomic to multi-molecular levels. Application of spectroscopy in the investigation of the structure and function of biomolecules and their building blocks has a rich literature background, with applications among cancer research, charge transfer and energy storage, and drug design and delivery. The focus of this dissertation is thus a quantum chemical and/or spectroscopic investigation of a series of biomolecules which include the vibrational band positions of the E-hook of ?-tubulin, a six-residue hexapeptide, EGEDEA, the energetics of C2H5O?• isomers in isolation and in both implicitly-solvated and explicitly-solvated aqueous clusters of up to five water molecules, the unknown molecular structure of liquid triazole, and monitoring kinetics in a de novo designed Ni(II)-metallopeptide for H2 evolution with implications in energy research.
Recommended Citation
Williams, Ashley Elizabeth, "A Spectroscopic and Quantum Chemical Investigation into the Noncovalent Interactions and Charge Accommodation of Biomolecules and Their Building Blocks in Various Environments" (2021). Electronic Theses and Dissertations. 2075.
https://egrove.olemiss.edu/etd/2075