Isotope-enriched protein standards for computational amide i spectroscopy

Journal of Chemical Physics

Volumn 142, Issue 12, 2015, Pages

  Reppert, Mike ^a,b   Roy, Anish R ^b   Tokmakoff, Andrei ^b  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^b UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; CHEMICAL BONDS; HYDROGEN BONDS; ISOTOPES; MEAN SQUARE ERROR; PROTEINS;

ABSOLUTE FREQUENCY; ABSORPTION FREQUENCIES; BONDING CONFIGURATIONS; EXPERIMENTAL SPECTRA; INFRARED SPECTROSCOPIC; ISOTOPE LABELING STUDIES; ROOT MEAN SQUARE ERRORS; STRUCTURAL CONSTRAINTS;

AMIDES;

CARBON; OXYGEN; PEPTIDE; RECOMBINANT PROTEIN;

COMPARATIVE STUDY; ESCHERICHIA COLI; GENETICS; INFRARED SPECTROPHOTOMETRY; ISOTOPE LABELING; METABOLISM; MOLECULAR DYNAMICS; MUTATION; PROCEDURES; PROTEIN SECONDARY STRUCTURE; STANDARDS; STATIC ELECTRICITY;

CARBON ISOTOPES; ESCHERICHIA COLI; ISOTOPE LABELING; MOLECULAR DYNAMICS SIMULATION; MUTATION; OXYGEN ISOTOPES; PEPTIDES; PROTEIN STRUCTURE, SECONDARY; RECOMBINANT PROTEINS; SPECTROPHOTOMETRY, INFRARED; STATIC ELECTRICITY;

EID: 84925965057     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4915271     Document Type: Article

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39. See supplementary material at http://dx.doi.org/10.1063/1.4915271 E-JCPSA6-142-026512 for additional information on labeled amino acid synthesis, protein expression, purification, and analysis, spectroscopic measurements, MD simulations, and IR maps and simulations, together with experimental FTIR absorption spectral data. Source code (C programming language) for dynamic spectral simulations using Gromacs trajectories are available from the authors upon request.