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Structure and molecular modeling of GABAA receptor antagonists.
The recently described potent and selective GABAA antagonist SR 95531 (gabazine) is compared to six other GABAA antagonists: (+)-bicuculline, (-)-securinine, (+)-tubocurarine, iso-THAZ, R-5135, andExpand
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3- and 5-isoxazolol zwitterions: an ab initio molecular orbital study relating to GABA agonism and antagonism.
The Hartree-Fock ab initio molecular orbital method has been applied to eight compounds: GABA (gamma-amino butyric acid) (1), its partially rigidified analog, TACA (trans-4-aminocrotonic acid) (2),Expand
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Ab initio SCF-LCAO-MO study of conformational stability and internal rotation in n-butane, ethyl methyl ether and ethyl methyl sulphide
We present STO-3G and 4-31G ab initio SCF-LCAO-MO geometry optimizations on n-butane, ethyl methyl ether and ethyl methyl sulphide. For these three compounds we study and compare the evolution of theExpand
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Electronic structure of hydrogen-bonded imidazole chains. Influence of the proton position
Calculs Hartree-Fock ab initio (STO-3G, 4-31G) sur le monomere et le dimere, et calculs STO-3G et avec un pseudopotentiel de la structure de bande d'une chaine infinie d'imidazole a liaisonsExpand
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