نتایج جستجو برای: am1 calculations
تعداد نتایج: 112445 فیلتر نتایج به سال:
Methanol dehydrogenase-like protein XoxF of Methylobacterium extorquens AM1 exhibits a sequence identity of 50 % to the catalytic subunit MxaF of periplasmic methanol dehydrogenase in the same organism. The latter has been characterized in detail, identified as a pyrroloquinoline quinone (PQQ)-dependent protein, and shown to be essential for growth in the presence of methanol in this methylotro...
BACKGROUND We have previously reported on the relative cytotoxicity of a total of 38 1,2,3,4-tetrahydroisoquinoline derivatives against human oral squamous cell carcinoma cell lines and human normal oral cells, and the correlation between the cytotoxicity and 17 chemical descriptors. However, the correlation between the tumor-specificity of these compounds and the chemical descriptors has never...
The organization of polyiodide chains in the amylose-iodine complex was investigated by Raman spectroscopy, by UV/vis, and by second-derivative UV/vis spectroscopies complemented by semiempirical calculations based on a simple structural model. The Raman spectra indicate that the primary substructures of the polyiodide chains are I–3; and I; sub-units. The second derivatives of the UV/vis spect...
Helicobacter pylori cag pathogenicity island (PAI) is a major determinant of gastric injury via induction of several matrix metalloproteinases (MMPs). In the present study, we examined the influence of the cag PAI on gastric infection and MMP-9 production in mice and in cultured cells. A new mouse colonizing Indian H. pylori strain (AM1) that lacks the cag PAI was used to study the cag PAI impo...
Propellants containing nitrate esters need stabilizers to avoid early decomposition or even explosion during storage. Newly prepared malonanilides M1-M5 were tested in stabilizing double-base propellants (DBPs). Their stabilization was compared with the effect of classical stabilizer N,N'-diethyldiphenyl urea (C1) using both practical thermal stability tests (qualitative and quantitative tests)...
The existence of solvent fluctuations leads to populations of reactant-state (RS) and transition-state (TS) configurations and implies that property calculations must include appropriate averaging over distributions of values for individual configurations. Average kinetic isotope effects 〈KIE〉 for NC(-) + EtCl → NCEt + Cl(-) in DMSO solution at 30 °C are best obtained as the ratio 〈f(RS)〉/〈f(TS...
A family of triads composed of C(60) attached by a rigid spacer to two identical TTF moieties has been synthesized, and some of the isomers have been isolated and characterized by UV-vis spectroscopy, LDI-TOF-MS, and HMBC NMR spectroscopy. AM1 semiempirical calculations of the dipolar moments and the heats of formation of the different isomers have been carried out in order to verify their assi...
A proposition for the nucleosidation mechanism of five-membered glycals promoted by N-iodo-succinimide (NIS), leading to 2 0-deoxy-2 0-iodo-b-nucleosides, is presented herein supported by semiempirical MO calculations. The proposed mechanism goes through the formation of multicomponent molecular intermediates that drastically diminish the total energy values when compared to charged intermediat...
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