Electrostatic frequency shifts in amide i vibrational spectra: Direct parameterization against experiment

Journal of Chemical Physics

Volumn 138, Issue 13, 2013, Pages

  Reppert, Mike ^a   Tokmakoff, Andrei ^a,b  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^b UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL MODEL; ELECTROSTATIC ENVIRONMENTS; ELECTROSTATIC POTENTIALS; EXPERIMENTAL DATUM; MOLECULAR DYNAMICS SIMULATIONS; OPLS-AA FORCE FIELD; QUANTITATIVE AGREEMENT; STANDARD DEVIATION;

COMPUTER SIMULATION; ELECTRIC FIELDS; EXPERIMENTS; FOURIER TRANSFORM INFRARED SPECTROSCOPY; FREQUENCY SHIFT KEYING; LIGHT ABSORPTION; MOLECULAR DYNAMICS; PEPTIDES;

AMIDES;

AMIDE; DIPEPTIDE;

ARTICLE; CHEMISTRY; INFRARED SPECTROSCOPY; MOLECULAR DYNAMICS; PH; STATIC ELECTRICITY;

AMIDES; DIPEPTIDES; HYDROGEN-ION CONCENTRATION; MOLECULAR DYNAMICS SIMULATION; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; STATIC ELECTRICITY;

EID: 84876135073     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4798938     Document Type: Article

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73. See supplementary material at http://dx.doi.org/10.1063/1.4798938 E-JCPSA6-138-031314 for experimental FTIR spectra, tabulated peak frequencies, and dihedral angle distributions for all dipeptides as well as details on sample preparation, data analysis, and asymmetric FTIR profiles for selected dipeptides.