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41.
Arakawa M Hasegawa K Funatsu K 《Journal of chemical information and computer sciences》2003,43(5):1390-1395
Molecular alignment is an important step in three-dimensional quantitative structure-activity relationship (3D-QSAR) such as comparative molecular field analysis (CoMFA). A reasonable molecular alignment is necessary for building a 3D-QSAR model. In this paper, a novel method for molecular alignment using the Hopfield Neural Network (HNN) is introduced. Four kinds of chemical properties are assigned to each atom of a molecule. Then, those properties between two molecules correspond to each other using HNN. To validate our method, HNN was applied to 12 pairs of enzyme inhibitors cited from the Protein Data Bank (PDB). As a result, our method could successfully reproduce the real molecular alignments obtained from X-ray crystallography. 相似文献
42.
The hydrogenolysisof 1-phenylbicyclo[4.1.0]heptane (1a), cis-1-phenyl-2-methylbicyclo[4.1.0]heptane (1b), 1-phenyl-7-azabicyclo[4.1.0]heptane (2) and 1-phenyl-7-oxabicyclo[4.1.0]heptane (3) was studied using Ni, Pd, Rh and Pt as catalysts. The hydrogenolysis of the C1C7 bond of 1a and 1b led to the selective formation of trans-1-phenyl-2-methylcyclohexane (4a) with retention of configuration. Compound 1a gave not only 4a but also phenylcycloheptane (6a), which is the product of C1C6 bond fission, and the ratio of 6a to 4a increased in the sequence: Ni ? Pd, Rh < Pt. No C1C6 bond fission was observed in the hydrogenolysis of 1b. These results can be explained by a mechanism involving the formation of the π-benzyl complex.trans-2-Phenylcyclohexylamine (8) was obtained stereoselectively in the hydrogenolysis of 2 over Raney Ni. This selective formation can be ascribed to the competition of “SN i” and “radical” processes. The Pd catalysed hydrogenolysis gave cis-2-phenylcyclohexylamine (9) as the main product, while the presence of sodium hydroxide promoted the formation of 8.Raney Ni catalysed hydrogenolysis of 3 yielded a mixture of phenylcyclohexane (13) and 2-phenylcyclohexanols (10 and 11). trans-2-Phenylcyclohexanol (10) was the dominant isomer; the hydrogenolysis resulted in the predominant configurational retention. Compound 13 was confirmed to be produced via 1-phenylcyclohexene (12). This deoxygenation may be explained by a mechanism involving the radical cleavage reaction of 3. The presence of sodium hydroxide led to the formation of cis-2-phenylcyclohexanol (11). The Pd catalysed hydrogenolysis also gave mainly 11.The difference in behaviour of cyclopropane, azidirine and epoxide we ascribe to the differences in the affinity for the catalyst and differences in the electronegativity between C, N and O atoms. 相似文献
43.
[reaction: see text] Fumarate- and acrylate-substituted oxazolidinones undergo tandem radical reaction to form dienes in moderate to good yields. The resulting dienes provide cyclooctenes in moderate to good yields after ring-closing metathesis (RCM). The role of the carbon backbone substituents and other variables in the efficiency of the eight-membered ring formation is discussed. 相似文献
44.
M. Nakagawa S. Kato H. Fukazawa Y. Hasegawa J. Miyazawa T. Hino 《Tetrahedron letters》1985,26(48):5871-5874
Oxytryptophans 3, which are readily obtained by dye-sensitized photooxygenation of tryptophan followed by acid treatment, undergo a facile N,N′-transacylation to give the 3-(2-aminophenyl)-2-pyrrolidones 4 in the absence of oxygen, whereas in the presence of oxygen 3a was oxidized to kynurenine. 相似文献
45.
46.
A. Kawasuso M. Hasegawa M. Suezawa S. Yamaguchi K. Sumino 《Hyperfine Interactions》1994,84(1):397-406
The charge state dependence of positron lifetime and trapping at divacancy (V2) in Si doped with phosphorus or boron has been studied after 15 McV electron irradiation up to a fluence of 8.0×1017 e/cm2. The positron trapping cross sections for V
2
2–
, V
2
–
and V
2
0
at 300 K were about 6×10–14, 3×10–14 and 0.1–3×10–14 cm2, respectively. For V
2
+
, however, no positron trapping was observed. The marked difference in the cross sections comes from Coulomb interaction between the positron and the charged divacancy. The trapping rates for V
2
0
and V
2
2–
have been found to increase with decreasing temperature in the temperature range of 10–300 K. These results are well interpreted by a two-stage trapping model having shallow levels with energy of 9 meV (V
2
0
) and 21 meV (V
2
2–
). The appearance of a shallow level for V
2
0
can not be explained by a conventional Rydberg state model. The lifetime (290–300 ps) in V
2
0
is nearly constant in the temperature range from 10 to 300 K, while that in V
2
2–
increases from 260 ps at 10 K to 320 ps at 300 K. The lifetime (260 ps) in V
2
2–
is shorter than that in V
2
0
at low temperature, which is due to the excess electron density in V
2
2–
. At high temperature, however, the longer lifetime of V
2
2–
than that of V
2
0
is attributed to lattice relaxation around V
2
2–
. 相似文献
47.
We analyse a scheme of transition from the Poissonian statistics for quantum levels to the Gaussian one of random matrix ensembles in the framework of level dynamics discussed by Yukawa. We propose a means of connecting these two limiting statistics by showing a result that Yukawa's parameter / of the exponential family can be efficiently replaced by the ratio <E>/<Q> which reflects directly a degree of the eigenvalue correlations of each sample matrix in the ensemble. On this basis, we discuss a correspondence between the level statistics of a generic quantum system and its classical regular/chaotic dynamics in terms of the semiclassical power spectrum and its second moment formulated by Feingold-Peres and Prosen-Robnik. We also discuss some limiting proceduresN (infinite limit of the matrix dimension) pertinent to the Gaussian ensembles, and remark about the possibility offractional power law of Brody's type. 相似文献
48.
49.
Yoshitsugu Hasegawa Suguru Kontani Isao Tomita 《Journal of inclusion phenomena and macrocyclic chemistry》1993,16(4):329-337
Intercalation of alkylalcohols into -zirconium phosphate was investigated at 25°C and/or under reflux.n-Alcohols having two to five carbons and 2-propanol were taken up at 25°C. These alcohols, andn-hexanol and heptanol, also intercalated under reflux.n-Alcohols having eight to eighteen carbon atoms intercalated when a stepwise method was employed. 2-Butanol and tertiary amylalcohols intercalated under reflux using a butanol intercalate as a starting material. Ethanol-to-butanol intercalates were unstable at room temperature, losing alcohols and changing to -zirconium phosphate. The particle size of the -zirconium phosphate did not affect the intercalation of alcohols. 相似文献
50.