publication . Other literature type . 2008

Coherent 2D-IR Spectroscopy of a Cyclic Decapeptide Antamanide. A Simulation Study of the Amide-I and A Bands

Falvo, Cyril; Hayashi, Tomoyuki; Zhuang, Wei; Mukamel, Shaul;
Open Access English
  • Published: 09 Sep 2008
The two dimensional infrared photon echo spectrum of Antamanide (-1Val-2Pro-3Pro-4Ala-5Phe-6Phe-7Pro-8Pro-9Phe-10Pro-) in chloroform is calculated using an explicit solvent MD simulation combined with a DFT map for the effective vibrational Hamiltonian. Evidence for a strong intramolecular hydrogen bonding network is found. Comparison with experimental absorption allows to identify the dominant conformation. Multidimensional spectroscopy reveals intramolecular couplings and gives information on its dynamics. A two color amide-I and amide-A cross peak is predicted and analyzed in term of local structure.
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Other literature type . 2008
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