Problems with molecular mechanics implementations on the example of 4-benzoyl-1-(4-methyl-imidazol-5-yl)-carbonylthiosemicarbazide

Journal of Molecular Modeling

Volumn 18, Issue 3, 2012, Pages 843-849

  Siwek, Agata ^a   Świderek, Katarzyna ^b   Jankowski, Stefan ^b  

^a MEDICAL UNIVERSITY OF LUBLIN   (Poland)

^b LODZ UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

1 Carbonylthiosemicarbazide; Amber; CHARMM; Conformational search; HyperChem; Molecular mechanics; OPLS

Indexed keywords

4 BENZOYL 1 (4 METHYL IMIDAZOL 5 YL)CARBONYLTHIOSEMICARBAZIDE; SEMICARBAZIDE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CONFORMATION; CRYSTAL STRUCTURE; MOLECULAR MECHANICS; PRIORITY JOURNAL; PROTON NUCLEAR MAGNETIC RESONANCE;

ANTI-BACTERIAL AGENTS; ENZYME INHIBITORS; IMIDAZOLES; METHODS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; SEMICARBAZIDES;

EID: 84861335287     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1117-1     Document Type: Article

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