title: Signatures of the Protein Folding Pathway in Two-Dimensional Ultraviolet Spectroscopy.
abstract: The function of protein relies on their folding to assume the proper structure. Probing the structural variations during the folding process is crucial for understanding the underlying mechanism. We present a combined quantum mechanics/molecular dynamics simulation study that demonstrates how coherent resonant nonlinear ultraviolet spectra can be used to follow the fast folding dynamics of a mini-protein, Trp-cage. Two dimensional ultraviolet signals of the backbone transitions carry rich information of both local (secondary) and global (tertiary) structures. The complexity of signals decreases as the conformational entropy decreases in the course of the folding process. We show that the approximate entropy of the signals provides a quantitative marker of protein folding status, accessible by both theoretical calculations and experiments.
authors.affiliation: Department of Chemical Physics, University of Science and Technology of China , No. 96, JinZhai Road Baohe District, Hefei 230026, China ; Chemistry Department, University of California Irvine , 433A Rowland Hall, Irvine, California 92697, United States.
authors.forename: Jun
authors.initials: J
authors.lastname: Jiang
authors.affiliation: Department of Chemistry and Physics, University of New York at Stony Brook , Stony Brook, New York 11794, United States.
authors.forename: Zaizhi
authors.initials: Z
authors.lastname: Lai
authors.affiliation: Department of Chemistry and Physics, University of New York at Stony Brook , Stony Brook, New York 11794, United States ; State Key Laboratory of Electroanalytical Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences , No. 5625, Ren Min Street, Changchun, Jilin 130021, China.
authors.forename: Jin
authors.initials: J
authors.lastname: Wang
authors.affiliation: Chemistry Department, University of California Irvine , 433A Rowland Hall, Irvine, California 92697, United States.
authors.forename: Shaul
authors.initials: S
authors.lastname: Mukamel