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206 related items for PubMed ID: 22891757

  • 21. Molecular mechanics force field-based general map for the solvation effect on amide I probe of peptide in different micro-environments.
    Cai K, Su T, Lin S, Zheng R.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 03; 117():548-56. PubMed ID: 24036186
    [Abstract] [Full Text] [Related]

  • 22. Implicit solvent simulations of DNA and DNA-protein complexes: agreement with explicit solvent vs experiment.
    Chocholousová J, Feig M.
    J Phys Chem B; 2006 Aug 31; 110(34):17240-51. PubMed ID: 16928023
    [Abstract] [Full Text] [Related]

  • 23. Amide I two-dimensional infrared spectroscopy of proteins.
    Ganim Z, Chung HS, Smith AW, Deflores LP, Jones KC, Tokmakoff A.
    Acc Chem Res; 2008 Mar 31; 41(3):432-41. PubMed ID: 18288813
    [Abstract] [Full Text] [Related]

  • 24. Vibrational spectroscopic determination of local solvent electric field, solute-solvent electrostatic interaction energy, and their fluctuation amplitudes.
    Lee H, Lee G, Jeon J, Cho M.
    J Phys Chem A; 2012 Jan 12; 116(1):347-57. PubMed ID: 22087732
    [Abstract] [Full Text] [Related]

  • 25. 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]

  • 26. Amide I vibrational dynamics of N-methylacetamide in polar solvents: the role of electrostatic interactions.
    DeCamp MF, DeFlores L, McCracken JM, Tokmakoff A, Kwac K, Cho M.
    J Phys Chem B; 2005 Jun 02; 109(21):11016-26. PubMed ID: 16852342
    [Abstract] [Full Text] [Related]

  • 27. Melting of a beta-hairpin peptide using isotope-edited 2D IR spectroscopy and simulations.
    Smith AW, Lessing J, Ganim Z, Peng CS, Tokmakoff A, Roy S, Jansen TL, Knoester J.
    J Phys Chem B; 2010 Sep 02; 114(34):10913-24. PubMed ID: 20690697
    [Abstract] [Full Text] [Related]

  • 28. New insight into the IR-spectra/structure relationship in amyloid fibrils: a theoretical study on a prion peptide.
    Zanetti Polzi L, Amadei A, Aschi M, Daidone I.
    J Am Chem Soc; 2011 Aug 03; 133(30):11414-7. PubMed ID: 21692535
    [Abstract] [Full Text] [Related]

  • 29. AGBNP: an analytic implicit solvent model suitable for molecular dynamics simulations and high-resolution modeling.
    Gallicchio E, Levy RM.
    J Comput Chem; 2004 Mar 03; 25(4):479-99. PubMed ID: 14735568
    [Abstract] [Full Text] [Related]

  • 30. On the temperature dependence of amide I frequencies of peptides in solution.
    Amunson KE, Kubelka J.
    J Phys Chem B; 2007 Aug 23; 111(33):9993-8. PubMed ID: 17676791
    [Abstract] [Full Text] [Related]

  • 31. Quantitative analysis of Poisson-Boltzmann implicit solvent in molecular dynamics.
    Wang J, Tan C, Chanco E, Luo R.
    Phys Chem Chem Phys; 2010 Feb 07; 12(5):1194-202. PubMed ID: 20094685
    [Abstract] [Full Text] [Related]

  • 32. Tryptophan side chain electrostatic interactions determine edge-to-face vs parallel-displaced tryptophan side chain geometries in the designed beta-hairpin "trpzip2".
    Guvench O, Brooks CL.
    J Am Chem Soc; 2005 Apr 06; 127(13):4668-74. PubMed ID: 15796532
    [Abstract] [Full Text] [Related]

  • 33. Solvent and conformation dependence of amide I vibrations in peptides and proteins containing proline.
    Roy S, Lessing J, Meisl G, Ganim Z, Tokmakoff A, Knoester J, Jansen TL.
    J Chem Phys; 2011 Dec 21; 135(23):234507. PubMed ID: 22191886
    [Abstract] [Full Text] [Related]

  • 34. Empirical relationships between isotope-edited IR spectra and helix geometry in model peptides.
    Barber-Armstrong W, Donaldson T, Wijesooriya H, Silva RA, Decatur SM.
    J Am Chem Soc; 2004 Mar 03; 126(8):2339-45. PubMed ID: 14982437
    [Abstract] [Full Text] [Related]

  • 35. Two-dimensional infrared spectroscopy as a probe of the solvent electrostatic field for a twelve residue peptide.
    Wang J, Zhuang W, Mukamel S, Hochstrasser R.
    J Phys Chem B; 2008 May 15; 112(19):5930-7. PubMed ID: 18078331
    [Abstract] [Full Text] [Related]

  • 36. Proton binding to proteins: pK(a) calculations with explicit and implicit solvent models.
    Simonson T, Carlsson J, Case DA.
    J Am Chem Soc; 2004 Apr 07; 126(13):4167-80. PubMed ID: 15053606
    [Abstract] [Full Text] [Related]

  • 37. 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]

  • 38. Multivariate analysis of spectral data with frequency shifts: application to temperature dependent infrared spectra of peptides and proteins.
    Kubelka J.
    Anal Chem; 2013 Oct 15; 85(20):9588-95. PubMed ID: 24028416
    [Abstract] [Full Text] [Related]

  • 39. A new force field (ECEPP-05) for peptides, proteins, and organic molecules.
    Arnautova YA, Jagielska A, Scheraga HA.
    J Phys Chem B; 2006 Mar 16; 110(10):5025-44. PubMed ID: 16526746
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  • 40. New-generation amber united-atom force field.
    Yang L, Tan CH, Hsieh MJ, Wang J, Duan Y, Cieplak P, Caldwell J, Kollman PA, Luo R.
    J Phys Chem B; 2006 Jul 06; 110(26):13166-76. PubMed ID: 16805629
    [Abstract] [Full Text] [Related]

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