title: Two-Dimensional Linear Dichroism Spectroscopy for Identifying Protein Orientation and Secondary Structure Composition.
abstract: Quantitative measurements of protein orientation and secondary structure composition are of great importance for protein biotechnology applications and disease treatments, and yet, they are technically challenging for a spectroscopic study. On the basis of quantum mechanics/molecular mechanics simulations, we demonstrate that two-dimensional (2D) linear dichroism spectroscopy is capable of probing the direction of α-helix motifs in proteins. Compared to the conventional linear dichroism (LD) spectra, 2D spectra double the measurable range of orientation of secondary structures. In addition, by calculating the ratio of transverse ππ* signals to longitudinal ππ* signals in 2D spectra, we can achieve quantitative measurement of the fraction of α-helix content in a protein.
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, Collaborative Innovation Center of Chemistry for Energy Materials, School of Chemistry and Materials Science, University of Science and Technology of China , Hefei, Anhui 230026, People's Republic of China.
authors.forename: Guozhen
authors.identifier: http://orcid.org/0000-0003-0125-9666
authors.initials: G
authors.lastname: Zhang
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, Collaborative Innovation Center of Chemistry for Energy Materials, School of Chemistry and Materials Science, University of Science and Technology of China , Hefei, Anhui 230026, People's Republic of China.
authors.forename: Jun
authors.initials: J
authors.lastname: Li
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, Collaborative Innovation Center of Chemistry for Energy Materials, School of Chemistry and Materials Science, University of Science and Technology of China , Hefei, Anhui 230026, People's Republic of China.
authors.forename: Peng
authors.initials: P
authors.lastname: Cui
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, Collaborative Innovation Center of Chemistry for Energy Materials, School of Chemistry and Materials Science, University of Science and Technology of China , Hefei, Anhui 230026, People's Republic of China.
authors.forename: Tao
authors.initials: T
authors.lastname: Wang
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, Collaborative Innovation Center of Chemistry for Energy Materials, School of Chemistry and Materials Science, University of Science and Technology of China , Hefei, Anhui 230026, People's Republic of China.
authors.forename: Jun
authors.initials: J
authors.lastname: Jiang
authors.affiliation: Department of Chemistry, Department of Physics, and Department of Astronomy, University of Southern California , Los Angeles, California 90089, United States.
authors.forename: Oleg V
authors.identifier: http://orcid.org/0000-0002-5140-7500
authors.initials: OV
authors.lastname: Prezhdo
mesh_terms: D009682:Magnetic Resonance Spectroscopy; D011487:Protein Conformation; D017433:Protein Structure, Secondary; D011506:Proteins / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013057:Spectrum Analysis
chemical_list: D011506:Proteins