2 articles for “semiempirical method-AMI”

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Research ArticleOpen accessIn the keywordsConformational Analysis of Trans-3, 6-Dibutanal-1, 2, 4, 5-TetroxaneEduardo A. Castro, Mariela I. Profeta, Jorge M. Romero et al.We report the results of theoretical semiempirical AM1 and PM3 molecular orbital methods on the conformational analysis of the title compound. The relative stability of different isomers and conformers are discussed on the basis of well defined electronic and steric effects, which are rather helpful in order to understand the relative stabilities. …American Journal of Biochemistry and Biotechnology, Vol. 1, Issue 1 · 31 Mar 2005 · 6,695 accessesView PDF Cite

Research ArticleOpen accessIn the abstractHydrophobic, Polar and Hydrogen Bonding Based Drug-Receptor Interaction of TetrahydroimidazobenzodiazepinonesV.K. Sahu, A.K.R. Khan, R.K. Singh, P.P. SinghAnti-HIV drug discovery has been increasingly focusing on HIV-1-RT (reverse transcriptase) as a potential therapeutic target. Tetrahydroimidazobenzodiazepinone (TIBO) belongs to non-nucleoside group of reverse transcriptase inhibitors (NNRTIs). A computational chemistry study has been performed on a series of tetrahydroimidazo-benzodiazepinones as HIV-1-NNRT inhibitors. Problem statement: In order to search out new drug of desired activity from the lead compounds, there was … …American Journal of Immunology, Vol. 4, Issue 3 · 30 Sep 2008 · 8,837 accessesView PDF Cite