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348 related items for PubMed ID: 16863201

  • 1. Ab initio modeling of amide I coupling in antiparallel beta-sheets and the effect of 13C isotopic labeling on infrared spectra.
    Bour P, Keiderling TA.
    J Phys Chem B; 2005 Mar 24; 109(11):5348-57. PubMed ID: 16863201
    [Abstract] [Full Text] [Related]

  • 2. Solvent effects on IR and VCD spectra of helical peptides: DFT-based static spectral simulations with explicit water.
    Kubelka J, Huang R, Keiderling TA.
    J Phys Chem B; 2005 Apr 28; 109(16):8231-43. PubMed ID: 16851962
    [Abstract] [Full Text] [Related]

  • 3. Infrared, vibrational circular dichroism, and Raman spectral simulations for β-sheet structures with various isotopic labels, interstrand, and stacking arrangements using density functional theory.
    Welch WR, Kubelka J, Keiderling TA.
    J Phys Chem B; 2013 Sep 12; 117(36):10343-58. PubMed ID: 23924300
    [Abstract] [Full Text] [Related]

  • 4. Cross-strand coupling and site-specific unfolding thermodynamics of a trpzip beta-hairpin peptide using 13C isotopic labeling and IR spectroscopy.
    Huang R, Wu L, McElheny D, Bour P, Roy A, Keiderling TA.
    J Phys Chem B; 2009 Apr 23; 113(16):5661-74. PubMed ID: 19326892
    [Abstract] [Full Text] [Related]

  • 5. Structural analyses of experimental 13C edited amide I' IR and VCD for peptide β-sheet aggregates and fibrils using DFT-based spectral simulations.
    Welch WR, Keiderling TA, Kubelka J.
    J Phys Chem B; 2013 Sep 12; 117(36):10359-69. PubMed ID: 23924239
    [Abstract] [Full Text] [Related]

  • 6. Amide I two-dimensional infrared spectroscopy of beta-hairpin peptides.
    Smith AW, Tokmakoff A.
    J Chem Phys; 2007 Jan 28; 126(4):045109. PubMed ID: 17286519
    [Abstract] [Full Text] [Related]

  • 7. Cross-strand coupling of a beta-hairpin peptide stabilized with an Aib-Gly turn studied using isotope-edited IR spectroscopy.
    Huang R, Setnicka V, Etienne MA, Kim J, Kubelka J, Hammer RP, Keiderling TA.
    J Am Chem Soc; 2007 Nov 07; 129(44):13592-603. PubMed ID: 17929810
    [Abstract] [Full Text] [Related]

  • 8. Simulation of infrared spectra for beta-hairpin peptides stabilized by an Aib-Gly turn sequence: correlation between conformational fluctuation and vibrational coupling.
    Kim J, Huang R, Kubelka J, Bou Rcaron P, Keiderling TA.
    J Phys Chem B; 2006 Nov 23; 110(46):23590-602. PubMed ID: 17107215
    [Abstract] [Full Text] [Related]

  • 9. Infrared and vibrational CD spectra of partially solvated alpha-helices: DFT-based simulations with explicit solvent.
    Turner DR, Kubelka J.
    J Phys Chem B; 2007 Feb 22; 111(7):1834-45. PubMed ID: 17256894
    [Abstract] [Full Text] [Related]

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  • 11. Nature of vibrational coupling in helical peptides: an isotopic labeling study.
    Huang R, Kubelka J, Barber-Armstrong W, Silva RA, Decatur SM, Keiderling TA.
    J Am Chem Soc; 2004 Mar 03; 126(8):2346-54. PubMed ID: 14982438
    [Abstract] [Full Text] [Related]

  • 12. Single-conformation infrared spectra of model peptides in the amide I and amide II regions: experiment-based determination of local mode frequencies and inter-mode coupling.
    Buchanan EG, James WH, Choi SH, Guo L, Gellman SH, Müller CW, Zwier TS.
    J Chem Phys; 2012 Sep 07; 137(9):094301. PubMed ID: 22957563
    [Abstract] [Full Text] [Related]

  • 13. Comparison of isotopic substitution methods for equilibrium and t-jump infrared studies of beta-hairpin peptide conformation.
    Hauser K, Ridderbusch O, Roy A, Hellerbach A, Huang R, Keiderling TA.
    J Phys Chem B; 2010 Sep 09; 114(35):11628-37. PubMed ID: 20707354
    [Abstract] [Full Text] [Related]

  • 14. Simulations of oligopeptide vibrational CD: effects of isotopic labeling.
    Bour P, Kubelka J, Keiderling TA.
    Biopolymers; 2000 Apr 15; 53(5):380-95. PubMed ID: 10738200
    [Abstract] [Full Text] [Related]

  • 15. Single-conformation and diastereomer specific ultraviolet and infrared spectroscopy of model synthetic foldamers: alpha/beta-peptides.
    James WH, Baquero EE, Shubert VA, Choi SH, Gellman SH, Zwier TS.
    J Am Chem Soc; 2009 May 13; 131(18):6574-90. PubMed ID: 19366210
    [Abstract] [Full Text] [Related]

  • 16. Vibrational spectral simulation for peptides of mixed secondary structure: method comparisons with the Trpzip model hairpin.
    Bour P, Keiderling TA.
    J Phys Chem B; 2005 Dec 15; 109(49):23687-97. PubMed ID: 16375349
    [Abstract] [Full Text] [Related]

  • 17. Amide I infrared spectral features characteristic of some untypical conformations appearing in the structures suggested for amyloids.
    Torii H.
    J Phys Chem B; 2008 Jul 24; 112(29):8737-43. PubMed ID: 18582018
    [Abstract] [Full Text] [Related]

  • 18. The anomalous infrared amide I intensity distribution in (13)C isotopically labeled peptide beta-sheets comes from extended, multiple-stranded structures: an ab initio study.
    Kubelka J, Keiderling TA.
    J Am Chem Soc; 2001 Jun 27; 123(25):6142-50. PubMed ID: 11414848
    [Abstract] [Full Text] [Related]

  • 19. Amide I vibrational frequencies of alpha-helical peptides based upon ONIOM and density functional theory (DFT) studies.
    Wieczorek R, Dannenberg JJ.
    J Phys Chem B; 2008 Jan 31; 112(4):1320-8. PubMed ID: 18179198
    [Abstract] [Full Text] [Related]

  • 20. A density functional theory study of vibrational coupling in the amide I band of beta-sheet models.
    Viswanathan R, Dannenberg JJ.
    J Phys Chem B; 2008 Apr 24; 112(16):5199-208. PubMed ID: 18386875
    [Abstract] [Full Text] [Related]

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