publication . Other literature type . Article . 2007

Two-Dimensional Infrared Spectroscopy as a Probe of the Solvent Electrostatic Field for a Twelve Residue Peptide

Jianping Wang; Wei Zhuang; Shaul Mukamel; Robin Hochstrasser;
Open Access English
  • Published: 14 Dec 2007
Abstract
The linear IR and two-dimensional (2D) IR spectra of the amide-I modes of the 12-residue β-hairpin peptide tryptophan zipper-2 (SWTWENGKWTWK) and its two 13C isotopomers were simulated, with local mode frequencies evaluated by two solution-phase peptide amide-I frequency maps proposed recently: an electrostatic potential map and an electrostatic field map. Both maps predict a set of nondegenerate local amide-I mode transition energies for the hairpin. Spectral simulations using both maps predict the main spectral features of the linear IR and 2D IR experimental results of the 13C-labeled and -unlabeled hairpin. The radial distribution functions obtained using tr...
Subjects
free text keywords: Article, Physical and Theoretical Chemistry, Materials Chemistry, Surfaces, Coatings and Films, Molecular dynamics, Two-dimensional infrared spectroscopy, Static electricity, Chemistry, Electric field, Molecular physics, Vibration, Amide, chemistry.chemical_compound, Infrared spectroscopy, Analytical chemistry, Isotopomers, Photochemistry
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publication . Other literature type . Article . 2007

Two-Dimensional Infrared Spectroscopy as a Probe of the Solvent Electrostatic Field for a Twelve Residue Peptide

Jianping Wang; Wei Zhuang; Shaul Mukamel; Robin Hochstrasser;