Theoretical prediction of hydrogen bond strength for use in molecular modeling

Journal of Chemical Information and Modeling

Volumn 49, Issue 9, 2009, Pages 2067-2076

  Nocker, Monika ^a,b   Handschuh, Sandra ^b   Tautermann, Christofer ^b   Liedl, Klaus R ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

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

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; BOND STRENGTH (CHEMICAL); DENSITY FUNCTIONAL THEORY; MOLECULES;

ANGLE CONSTRAINT; BINDING AFFINITIES; DONOR AND ACCEPTOR; ELECTRON WITHDRAWING GROUP; ELECTRON-DONATING; ELECTRON-DONATING GROUP; HYBRID DENSITY FUNCTIONAL THEORY; PREDICTIVE POWER;

HYDROGEN BONDS;

ARTICLE; CHEMICAL STRUCTURE; CONFORMATION; DRUG DESIGN; ELECTRON; HYDROGEN BOND; QUANTUM THEORY; STEREOISOMERISM;

DRUG DESIGN; ELECTRONS; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; STEREOISOMERISM;

EID: 70349944545     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci9001469     Document Type: Article

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