Two-dimensional stimulated resonance Raman spectroscopy study of the Trp-cage peptide folding

Phys Chem Chem Phys. 2013 Nov 28;15(44):19457-64. doi: 10.1039/c3cp51347e.

Abstract

We report a combined molecular dynamics (MD) and ab initio simulation study of the ultrafast broadband ultraviolet (UV) stimulated resonance Raman (SRR) spectra of the Trp-cage mini protein. Characteristic two dimensional (2D) SRR features of various folding states are identified. Structural fluctuations erode the cross peaks and the correlation between diagonal peaks is a good indicator of the α-helix formation.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Molecular Dynamics Simulation
  • Peptides / chemistry*
  • Peptides / metabolism
  • Protein Folding
  • Protein Structure, Secondary
  • Quantum Theory
  • Spectrum Analysis, Raman*
  • Thermodynamics
  • Ultraviolet Rays

Substances

  • Peptides
  • Trp-cage peptide