Heteroaromatic π-stacking energy landscapes

Journal of Chemical Information and Modeling

Volumn 54, Issue 5, 2014, Pages 1371-1379

  Huber, Roland G ^a   Margreiter, Michael A ^a   Fuchs, Julian E ^a   Von Grafenstein, Susanne ^a   Tautermann, Christofer S ^b   Liedl, Klaus R ^a   Fox, Thomas ^b  

^a UNIVERSITY OF INNSBRUCK   (Austria)

^b BOEHRINGER INGELHEIM PHARMA GMBH AND CO KG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; DISPERSIONS; ELECTROSTATICS; GEOMETRY; POTENTIAL ENERGY; QUANTUM CHEMISTRY;

DISPERSION-CORRECTED DENSITY FUNCTIONAL; ELECTROSTATIC PROPERTIES; INTERACTION ENERGIES; INTERACTION GEOMETRIES; KEY DETERMINANTS; LEAD OPTIMIZATION; STACKING INTERACTION; STRUCTURE BASED DRUG DESIGNS;

DENSITY FUNCTIONAL THEORY;

BENZENE; DRUG; HETEROCYCLIC COMPOUND;

CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DRUG DESIGN; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS;

BENZENE; DRUG DESIGN; HETEROCYCLIC COMPOUNDS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PHARMACEUTICAL PREPARATIONS; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS;

EID: 84901612107     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci500183u     Document Type: Article

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