The melatonin conformer space: Benchmark and assessment of wave function and DFT methods for a paradigmatic biological and pharmacological molecule

Journal of Physical Chemistry A

Volumn 117, Issue 10, 2013, Pages 2269-2277

  Fogueri, Uma R ^b   Kozuch, Sebastian ^a,b   Karton, Amir ^c   Martin, Jan M L ^a,b  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^b UNIVERSITY OF NORTH TEXAS   (United States)

^c UNIVERSITY OF WESTERN AUSTRALIA   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATE METHODS; BASIS-SET LIMITS; COMPOSITE METHOD; CONFORMATIONAL ENERGIES; DENSITY FUNCTIONALS; DISPERSION CORRECTION; DISPERSION MODELS; INTERNAL CONTACTS;

PHYSICAL CHEMISTRY; PHYSICS;

HORMONES;

MELATONIN;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; CONFORMATION; ELECTRON; HYDROGEN BOND; QUALITY CONTROL; QUANTUM THEORY; STEREOISOMERISM; THERMODYNAMICS;

BENCHMARKING; ELECTRONS; HYDROGEN BONDING; MELATONIN; MODELS, CHEMICAL; MOLECULAR CONFORMATION; QUANTUM THEORY; STEREOISOMERISM; THERMODYNAMICS;

EID: 84875166665     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp312644t     Document Type: Article

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