Coherent two dimensional infrared spectroscopy of a cyclic decapeptide antamanide. A simulation study of the amide-I and A bands.
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.
Falvo
Cyril
C
Department of Chemistry, University of California-Irvine, Irvine, CA, USA.
Hayashi
Tomoyuki
T
Zhuang
Wei
W
Mukamel
Shaul
S
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
D000577:Amides; D010456:Peptides, Cyclic; D012997:Solvents; C100265:antamanide
Nature. 2005 Mar 31;434(7033):625-8
15800619
J Phys Chem B. 2007 Jun 28;111(25):7449-56
17530796
Proc Natl Acad Sci U S A. 2006 Aug 22;103(34):12672-7
16912117
J Phys Chem A. 2005 Nov 3;109(43):9747-59
16833288
Curr Opin Struct Biol. 2001 Oct;11(5):516-22
11785750
Annu Rev Phys Chem. 2000;51:691-729
11031297
J Phys Chem B. 1998 Apr 30;102(18):3586-616
24889800
Biochem Biophys Res Commun. 1971 Feb 19;42(4):654-63
5543948
Proc Natl Acad Sci U S A. 1979 Apr;76(4):1532-6
16592635
Science. 2003 Sep 19;301(5640):1698-702
14500975
J Phys Chem B. 2006 Feb 23;110(7):3362-74
16494351
Adv Protein Chem. 1986;38:181-364
3541539
Biopolymers. 1983 Dec;22(12):2577-637
6667333
J Chem Phys. 2006 Jan 28;124(4):044502
16460180
Biophys J. 1995 Dec;69(6):2558-62
8599662
Chem Rev. 2004 Apr;104(4):2073-98
15080721
J Biomol NMR. 1991 May;1(1):3-11
1841688
J Phys Chem B. 2006 Mar 2;110(8):3798-807
16494439
J Phys Chem B. 2007 Sep 20;111(37):11032-46
17725341
Biochemistry. 1973 Feb;12(4):667-76
4691511
J Chem Phys. 2004 May 1;120(17):8201-15
15267740
Biochemistry. 1993 Oct 19;32(41):10960-74
8218162
J Chem Phys. 2005 Sep 15;123(11):114504
16392570
Angew Chem Int Ed Engl. 1968 Mar;7(3):204-8
4966639
CRC Crit Rev Biochem. 1978 Dec;5(3):185-260
363352