title: Structure and orientation of interfacial proteins determined by sum frequency generation vibrational spectroscopy: method and application.
abstract: In situ and real-time characterization of molecular structures and orientation of proteins at interfaces is essential to understand the nature of interfacial protein interaction. Such work will undoubtedly provide important clues to control biointerface in a desired manner. Sum frequency generation vibrational spectroscopy (SFG-VS) has been demonstrated to be a powerful technique to study the interfacial structures and interactions at the molecular level. This paper first systematically introduced the methods for the calculation of the Raman polarizability tensor, infrared transition dipole moment, and SFG molecular hyperpolarizability tensor elements of proteins/peptides with the secondary structures of α-helix, 310-helix, antiparallel β-sheet, and parallel β-sheet, as well as the methodology to determine the orientation of interfacial protein secondary structures using SFG amide I spectra. After that, recent progresses on the determination of protein structure and orientation at different interfaces by SFG-VS were then reviewed, which provides a molecular-level understanding of the structures and interactions of interfacial proteins, specially understanding the nature of driving force behind such interactions. Although this review has focused on analysis of amide I spectra, it will be expected to offer a basic idea for the spectral analysis of amide III SFG signals and other complicated molecular systems such as RNA and DNA.
authors.affiliation: Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, PR China; Department of Chemical Physics, University of Science and Technology of China, Hefei, PR China. Electronic address: shujiye@ustc.edu.cn.
authors.forename: Shuji
authors.initials: S
authors.lastname: Ye
authors.forename: Feng
authors.initials: F
authors.lastname: Wei
authors.forename: Hongchun
authors.initials: H
authors.lastname: Li
authors.forename: Kangzhen
authors.initials: K
authors.lastname: Tian
authors.forename: Yi
authors.initials: Y
authors.lastname: Luo
mesh_terms: D008958:Models, Molecular; D015394:Molecular Structure; D010455:Peptides / Q000737:chemistry; D017433:Protein Structure, Secondary; D011506:Proteins / Q000737:chemistry; D013057:Spectrum Analysis; D014732:Vibration
chemical_list: D010455:Peptides; D011506:Proteins
keywords: Amide I spectra; Amide III spectra; Interface; Molecular level; Orientation; Protein; Structure; Sum frequency generation; Surface; Vibrational spectroscopy