Date on Master's Thesis/Doctoral Dissertation


Document Type

Master's Thesis

Degree Name

M. Eng.


Chemical Engineering

Degree Program

JB Speed School of Engineering

Committee Chair

Jaeger, Vance W.

Committee Co-Chair (if applicable)

Starr, Thomas

Committee Member

Starr, Thomas

Committee Member

Rouchka, Eric

Author's Keywords

Molecular dynamics; Proteins; Sum Frequency Generation; SFG


Sum frequency generation (SFG) spectroscopy is an experimental technique for differentiating between various conformations and orientations of interfacial proteins. Combining a theoretical framework for SFG with molecular dynamics (MD) simulations provides a powerful tool for studying systems containing interfacial proteins with applications in cell transport, biofilms, and fermentation processes. Roeters’ method was used to calculate theoretical SFG responses for a variety of individual α-helix and β-sheet peptide secondary structures simulated using MD. Results show how the shape and locations of SFG amide I responses change with differences in hydrogen bonding patterns, peptide orientations, and SFG polarization combinations. The data presented herein demonstrate the utility of SFG spectroscopy for uniquely describing the orientation and conformation of interfacial proteins and how molecular simulation and theoretical spectral calculations complement this experimental technique.