The Effect of Molecular Conformation on the Accuracy of Theoretical 1H and 13C Chemical Shifts Calculated by Ab Initio Methods for Metabolic Mixture Analysis

Journal of Physical Chemistry B

Volumn 120, Issue 14, 2016, Pages 3479-3487

  Chikayama, Eisuke ^a,b   Shimbo, Yudai ^c   Komatsu, Keiko ^a   Kikuchi, Jun ^a,d,e  

^a Elements Chemistry Laboratory   (Japan)

^b NIIGATA UNIVERSITY OF INTERNATIONAL AND INFORMATION STUDIES   (Japan)

^c NEC Solution Innovators   (Japan)

^d YOKOHAMA CITY UNIVERSITY   (Japan)

^e NAGOYA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BIOMOLECULES; CALCULATIONS; CHEMICAL ANALYSIS; CHEMICAL COMPOUNDS; CHEMICAL SHIFT; DATABASE SYSTEMS; DENSITY FUNCTIONAL THEORY; METABOLISM; METABOLITES; MIXTURES; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM CHEMISTRY;

AB INITIO METHOD; AB INITIO QUANTUM CHEMICAL METHODS; CLASSICAL MOLECULAR DYNAMICS; DATA INTERPRETATION; MIXTURE ANALYSIS; MOLECULAR CONFORMATION; MOLECULAR MOTIONS; PHYSICAL PARAMETERS;

CONFORMATIONS;

CONFORMATION; METABOLOMICS; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY;

MAGNETIC RESONANCE SPECTROSCOPY; METABOLOMICS; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY;

EID: 84965019236     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/acs.jpcb.5b12748     Document Type: Article

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