A QM/MM study of the absorption spectrum of harmane in water solution and interacting with DNA: The crucial role of dynamic effects

Journal of Physical Chemistry B

Volumn 117, Issue 17, 2013, Pages 4973-4980

  Etienne, Thibaud ^a,b,c   Very, Thibaut ^a,b   Perpète, Eric A ^c   Monari, Antonio ^a,b   Assfeld, Xavier ^a,b  

^a UNIVERSITÉ DE LORRAINE   (France)

^b NANCY UNIVERSITÉ   (France)

^c UNIVERSITY OF NAMUR   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTRA; ABSORPTION SPECTROSCOPY; CHROMOPHORES; DENSITY FUNCTIONAL THEORY; IONS; MOLECULAR DYNAMICS; MOLECULAR MODELING;

CATIONIC FORMS; DYNAMIC EFFECTS; EQUILIBRIUM GEOMETRIES; NON-COVALENT INTERACTION; QUANTUM MECHANICS/MOLECULAR MECHANICS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; VIBRATIONAL DEGREES OF FREEDOM; WATER SOLUTIONS;

DNA;

EID: 84877081468     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp4017882     Document Type: Article

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