title: Coherent two dimensional infrared spectroscopy of a cyclic decapeptide antamanide. A simulation study of the amide-I and A bands.
abstract: The two-dimensional infrared photon echo spectrum of Antamanide (- (1)Val- (2)Pro- (3)Pro- (4)Ala- (5)Phe- (6)Phe- (7)Pro- (8)Pro- (9)Phe- (10)Pro-) in chloroform is calculated using an explicit solvent molecular dynamics (MD) simulation combined with a density functional theory (DFT) map for the effective vibrational Hamiltonian. Evidence for a strong intramolecular hydrogen bonding network is found. Comparison with experimental absorption allows the identification of the dominant conformation. Multidimensional spectroscopy reveals intramolecular couplings and gives information on its dynamics. A two-color amide-I and amide-A crosspeak is predicted and analyzed in terms of local structure.
authors.affiliation: Department of Chemistry, University of California-Irvine, Irvine, CA, USA.
authors.forename: Cyril
authors.initials: C
authors.lastname: Falvo
authors.forename: Tomoyuki
authors.initials: T
authors.lastname: Hayashi
authors.forename: Wei
authors.initials: W
authors.lastname: Zhuang
authors.forename: Shaul
authors.initials: S
authors.lastname: Mukamel
mesh_terms: D000042:Absorption; D000577:Amides / Q000737:chemistry*; D000595:Amino Acid Sequence; D003116:Color; D006860:Hydrogen Bonding; D008958:Models, Molecular; D010456:Peptides, Cyclic / Q000737:chemistry*; D011487:Protein Conformation; D012997:Solvents / Q000737:chemistry; D013055:Spectrophotometry, Infrared
chemical_list: D000577:Amides; D010456:Peptides, Cyclic; D012997:Solvents; C100265:antamanide
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