Browsing Rektörlüğe Bağlı Bölümler by Subject "ab initio"
Now showing items 1-5 of 5
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Ab initio molecular structure study of alkyl substitute analogues of Alzheimer drug phenserine: structure-activity relationships for acetyl- and butyrylcholinesterase inhibitory action
(ELSEVIER SCIENCE BV, 2005)Considerable experimental evidence suggests that phenserine and some alkyl analogues show inhibitory action against human acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). The electronic structure of the newly ... -
Ab initio study of atmospheric reactions of the hydroxyl radical-water complex (OH-H2O) with saturated hydrocarbons (methane, ethane and propane)
(ELSEVIER SCIENCE BV, 2005)Weakly bound reactant and product complexes in the hydrogen abstraction reactions of the hydroxyl radical-water complex (OH-H2O) with CH4, C2H6, and C3H8 were investigated with ab initio molecular orbital methods. Molecular ... -
Concerning the solvent effect in the tautomerism of uracil, 5-fluorouracil, and thymine by density-functional theory and ab initio calculations
(SPRINGER, 2001)The tautomerism of uracil, 5-fluorouracil, and thymine has been investigated in the gas phase and in solution. Electron correlation effects were included in ab initio computations at the MP2 level, and DFT calculations ... -
Conformation and tautomerizm of the 2-methyl-4-pyridin-2'-yl-1,5-benzodiazepine molecule. An ab initio study
(SPRINGER, 2008)The protomeric tautomerizm and conformation of the 2-methyl-4-pyridin-2'-yl-1,5-benzodiazepine molecule were investigated, and its three neutral tautomers (B-1, B-2, B-3) and their rotamers (C-1, C-2, C-3) were considered. ... -
Structure-activity relationship studies on aza analogues of illudins
(ELSEVIER SCIENCE BV, 2001)Illudin S and illudin M are extremely cytotoxic sesquiterpenes produced in cultures of basdiomycete Omphalotus illudins. Some of the analogues of illudins have been found to be quite effective at inhibiting tumor growth, ...