Sum frequency generation spectroscopy of simulated protein secondary structures.

Molecular dynamics;Proteins;Sum Frequency Generation;SFG

Andrew J. Adams

University:University of Louisville

Department:Chemical Engineering

关键词: Molecular dynamics;    Proteins;    Sum Frequency Generation;    SFG;   

Others  :  https://ir.library.louisville.edu/cgi/viewcontent.cgi?article=4118&context=etd

美国|英语

来源: The Universite of Louisville's Institutional Repository

【 摘 要 】

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.