نتایج جستجو برای: am1 semi
تعداد نتایج: 142683 فیلتر نتایج به سال:
R ecent studies show that proton nuclear magnetic resonance (NMR) imaging can detect myocardial ischemia and acute myocardial infarction (AMI) in animal models’-” and in humans.“m6 The area of AM1 appears as increased signal intensity on the spin-echo NMR images and most likely reflects the regional edema associated with tissue necrosis.’ Thus, the time course of regional edema and the evolutio...
The 1,3-dipolar cycloaddition of azomethine ylides bearing the biologically active 1,4-dihydropiridine ring to C(60) was investigated by means of quantum mechanical calculations at the semiempirical AM1 and DFT (B3LYP/6-31G) methods. The presence of two chiral centers and one chiral axis in the resulting fulleropyrrolidines leads to four possible [6,6] cycloaddition products. Formation of atrop...
nowadays nmr spectroscopy becomes a powerful tool in chemistry because of the nmr chemical shifts. hartree–fock theory and the gauge-including atomic orbital (giao) methods are used in the calculation of 29si nmr chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. calculations have been performed at geo...
Helicoverpa armigera nucleopolyhedrovirus (HearNPV) is highly pathogenic to the cotton bollworm, H. armigera. There have been several attempts to develop in vitro production of this virus, including the selection of high producing cell line. In order to evaluate the potential of in vitro methods of producing this virus on a large-scale, the virus was propagated in the H. armigera (HAPO2) and H....
Adiabatic ionization energy (AIE) calculations were performed at the AM1, PM3, PM6, PDDG, HF/QZVP, and B3LYP/QZVP levels of theory on 722 atmospherically relevant organic compounds with available experimental kOH . From the starting set of molecules, a final suite of 114 monoand polyfunctionalized compounds provided converged neutral and cationic geometries without imaginary frequencies for all...
The aim of this study was to examine anatomical properties of the adductor magnus through a detailed classification, and to hypothesize its function and size to gather enough information about morphology. Ten cadaveric specimens of the adductor magnus were used. The muscle was separated into four portios (AM1-AM4) based on the courses of the corresponding perforating arteries, and its volume, m...
PURPOSE This study compared the ActiGraph accelerometer model 7164 (AM1) with the ActiGraph GT1M (AM2) during self-paced locomotion. METHODS Participants (n = 116, aged 18-73 yr, mean body mass index = 26.1 kg x m(-2)) walked at self-selected slow, medium, and fast speeds around an indoor circular hallway (0.47 km). Both activity monitors were attached to a belt secured to the hip and simulta...
Modified Neglect of Differential Overlap (MNDO) and MNDO/d based semiempirical methods are widely employed to explore structure and thermochemistry of molecular systems. In this work, the AM1/d method has been parametrized for systems containing platinum. The proposed scheme delivers excellent performance for binding energies of Pt complexes with ethylene and large pi conjugated hydrocarbons. T...
BACKGROUND Tannase is an enzyme that catalyses the breakdown of ester bonds in gallotannins such as tannic acid. In recent years, the interest on bacterial tannases has increased because of its wide applications. The lactic acid bacteria (LAB) plays an important role in food tannin biotransformation, it has the ability of hydrolyse tannins in ruminants intestine. The finding of tannin hydrolysi...
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