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Simulations of two-dimensional infrared and stimulated resonance Raman spectra of photoactive yellow protein

  • Author(s): Preketes, NK
  • Biggs, JD
  • Ren, H
  • Andricioaei, I
  • Mukamel, S
  • et al.
Abstract

We present simulations of one and two-dimensional infrared (2DIR) and stimulated resonance Raman (SRR) spectra of the dark state (pG) and early red-shifted intermediate (pR) of photoactive yellow protein (PYP). Shifts in the amide I and Glu46 COOH stretching bands distinguish between pG and pR in the IR absorption and 2DIR spectra. The one-dimensional SRR spectra are similar to the spontaneous RR spectra. The two-dimensional SRR spectra show large changes in cross peaks involving the C = O stretch of the two species and are more sensitive to the chromophore structure than 2DIR spectra. © 2012 Elsevier B.V. All rights reserved.

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