title: Folding dynamics of a small protein at room temperature via simulated coherent two-dimensional infrared spectroscopy.
abstract: Understanding protein folding is of fundamental and practical importance in chemistry and biology. Despite the great success that has been made in tackling this problem, a detailed knowledge of how the elementary processes such as hydrogen-bond formation occur during protein folding has remained largely elusive. Using the combined power of molecular dynamics simulation with electrostatic polarization and coherent two-dimensional infrared spectroscopy, we are able to delineate the order of the hydrogen-bond formation event of a 17-residue peptide during its folding from an extended state to the native α-helix state. The folding is carried out by a single trajectory room-temperature molecular dynamics simulation that includes the polarization effect of hydrogen bonding, which is critical to the successful folding of the peptide. The onset and evolution of the isotope-labeled amide I vibration diagonal and cross peaks on the simulated 2DIR spectra allow us to build a structure-spectrum connection, and thus provide a microscopic picture of the helix folding process.
authors.affiliation: State Key Laboratory of Precision Spectroscopy and Department of Physics, Institute of Theoretical and Computational Sciences, East China Normal University, Shanghai 200062, China. yxiang@phy.ecnu.edu.cn
authors.forename: Yun
authors.initials: Y
authors.lastname: Xiang
authors.forename: Lili
authors.initials: L
authors.lastname: Duan
authors.forename: John Z H
authors.initials: JZ
authors.lastname: Zhang
mesh_terms: D002247:Carbon Isotopes / Q000737:chemistry; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D010103:Oxygen Isotopes / Q000737:chemistry; D010455:Peptides / Q000737:chemistry*; D017510:Protein Folding; D017433:Protein Structure, Secondary; D013055:Spectrophotometry, Infrared; D055672:Static Electricity; D013696:Temperature; D014867:Water / Q000737:chemistry
chemical_list: D002247:Carbon Isotopes; D010103:Oxygen Isotopes; D010455:Peptides; D014867:Water