DFT study of a novel lead structure in the isoxazole heterocyclic system

Journal of Molecular Structure: THEOCHEM

Volumn 636, Issue 1-3, 2003, Pages 203-214

  Jezierska, Aneta ^a   Panek, Jarosław ^a   Ryng, Stanisław ^b  

^a UNIVERSITY OF WROC AW   (Poland)

^b WROCLAW MEDICAL UNIVERSITY   (Poland)

Author keywords

AIM; Density functional theory; Electrostatic potential; Gas phase; Immunosuppressive activity; Lead structure; SCRF Polarizable Continuum Model; Solid state calculations

Indexed keywords

5BETA HYDROXYETHYLAMINOMETHINIMINO 3 METHYL 4 ISOXAZOLECARBOXYLIC ACID 4' CHLOROPHENYLAMIDE; HETEROCYCLIC COMPOUND; IMMUNOSUPPRESSIVE AGENT; ISOXAZOLE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; DENSITY FUNCTIONAL THEORY; DRUG CONFORMATION; DRUG SYNTHESIS; HYDROGEN BOND; IMMUNOREACTIVITY; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; STRUCTURE ACTIVITY RELATION; X RAY DIFFRACTION;

EID: 0142010598     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00482-2     Document Type: Article

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