Economical and accurate protocol for calculating hydrogen-bond-acceptor strengths

Journal of Chemical Information and Modeling

Volumn 53, Issue 12, 2013, Pages 3262-3272

  El Kerdawy, Ahmed ^a   Tautermann, Christofer S ^b   Clark, Timothy ^a,c   Fox, Thomas ^b  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

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

^c UNIVERSITY OF PORTSMOUTH   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CONSTRAINED OPTIMIZATION;

COMPUTATIONALLY EFFICIENT; COUNTERPOISE CORRECTION; DENSITY FUNCTIONALS; HIGH-THROUGHPUT TECHNIQUE; HYDROGEN BOND ACCEPTORS; HYDROGEN-BOND ACCEPTOR STRENGTH; OPTIMIZED GEOMETRIES; SECOND ORDERS;

HYDROGEN BONDS;

4 FLUOROPHENOL; 4-FLUOROPHENOL; LIGAND; METHANOL; PHENOL DERIVATIVE; PROTEIN; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER INTERFACE; DRUG DESIGN; ECONOMICS; HIGH THROUGHPUT SCREENING; HUMAN; HYDROGEN BOND; INFRARED SPECTROSCOPY; QUANTUM THEORY; THERMODYNAMICS;

DRUG DESIGN; HIGH-THROUGHPUT SCREENING ASSAYS; HUMANS; HYDROGEN BONDING; LIGANDS; METHANOL; MODELS, CHEMICAL; PHENOLS; PROTEINS; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; THERMODYNAMICS; USER-COMPUTER INTERFACE; WATER;

EID: 84896525124     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci4006222     Document Type: Article

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