Molecular recognition of aromatic rings by flavin: Electrostatics and dispersion determine ring positioning above isoalloxazine

Journal of Physical Chemistry A

Volumn 117, Issue 48, 2013, Pages 12946-12952

  Koziol, Lucas ^a   Kumar, Neeraj ^b   Wong, Sergio E ^a   Lightstone, Felice C ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF LOUISVILLE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC STACKING INTERACTIONS; EFFECTIVE FRAGMENT POTENTIAL METHODS; ELECTRONIC STRUCTURE CALCULATIONS; ELECTROSTATIC POTENTIALS; EQUILIBRIUM CONFIGURATION; MINIMUM-ENERGY STRUCTURES; MOLECULAR RECOGNITION PROPERTIES; ROTATIONAL DEGREE OF FREEDOM;

AROMATIC COMPOUNDS; AROMATIZATION; BENZENE; BINDING ENERGY; DEGREES OF FREEDOM (MECHANICS); DISPERSIONS; DISSOCIATION; ELECTRONIC STRUCTURE; ELECTROSTATICS; FUNCTIONAL GROUPS; IONS; MOLECULAR RECOGNITION; PYRIDINE;

DIMERS;

4,6 DINITRO O CRESOL; 4,6-DINITRO-O-CRESOL; DINITRO ORTHO CRESOL; ISOALLOXAZINE; RIBOFLAVIN DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; MONTE CARLO METHOD; QUANTUM THEORY; STATIC ELECTRICITY;

DINITROCRESOLS; FLAVINS; MOLECULAR STRUCTURE; MONTE CARLO METHOD; QUANTUM THEORY; STATIC ELECTRICITY;

EID: 84890067171     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp407193c     Document Type: Article

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