نتایج جستجو برای: am1 semi
تعداد نتایج: 142683 فیلتر نتایج به سال:
Tetracyclines are an old class of molecules that constitute a broad-spectrum antibiotics. Since the first member of tetracycline family were isolated, the clinical importance of these compounds as therapeutic and prophylactic agents against a wide range of infections has stimulated efforts to define their mode of action as inhibitors of bacterial reproduction. We used three SAR methodologies fo...
Mass spectra of selected thiomorpholides have been analysed and specific fragmentation assignments have been done to characterised and weigh co-existing keto and enol tautomers. The predictive value of this methodology in regard to keto-enol equilibria occurring in gas phase is not only supported by the influence of substitution nature and size of these but also by the good correlation found be...
Infrared (IR) and ultraviolet (UV) spectroscopic analysis of eight structural isomers of C20 carbon nanostructures, i.e. ring, tadpole, bow-tie, dumb-bell, spiro, propellane, bowl and cage, were performed at different levels of theory including semi-empirical (AM1 and PM3), Hartree-Fock (HF/6-31++G, 6-31++G**) and density functional theory (B3LYP/6-31++G, 6-31++G**). A broad range of IR spectra...
BACKGROUND Methylotrophy describes the ability of organisms to grow on reduced organic compounds without carbon-carbon bonds. The genomes of two pink-pigmented facultative methylotrophic bacteria of the Alpha-proteobacterial genus Methylobacterium, the reference species Methylobacterium extorquens strain AM1 and the dichloromethane-degrading strain DM4, were compared. METHODOLOGY/PRINCIPAL FI...
Full exploitation of the information available in bacterial genome sequences requires the availability of facile tools for rapid genetic manipulation. One bacterium for which new genetic tools are needed is the methylotroph Methylobacterium extorquens AM1. IncQ and small IncP vectors were shown to be unsuitable for use in this bacterium, but a spontaneous mutant of a small IncP plasmid was isol...
The title compound, C(13)H(10)BrNO(2), exists as an enol-imine form in the crystal and adopts an E configuration with respect to the C=N double bond. The mol-ecule is close to planar, with a dihedral angle of 6.88 (14)° between the aromatic rings. Intra-molecular O-H⋯N and O-H⋯O hydrogen bonds generate S(6) and S(5) ring motifs, respectively. The crystal structure is stabilized by inter-molecul...
حرارت تشکیل و ساختار حدواسطهای کلرونیوم (1) و کربوکاتیون باز (2) ترکیب 6 و 7 دی کلرو 1 و 2 و 3 و 4 -دی بنزو- سیکلواکتا دی ان و حدواسط فنونیوم توسط محاسبات مکانیک کوانتومی نیمه تجربی am1 و pm3 و mindo/3 و nido مورد بررسی قرار گرفته است . روش pm3، علی رغم بهینه ساختن هر سه ساختار، کربوکاتیون و کلرونیوم را تا حدود زیادی هم انرژی محاسبه می کند ولی در انرژی تشکیل کربوکاتیون بازآرائی شده اختلاف زیادی...
Gas phase and aqueous phase quantum chemical calculations for the inhibition efficiency of some substituted Benzothiazole (BTH) and its 2-methyl (MeBTH), 2-amino (ABTH), 2-mercapto (MBTH) and 2-phenyl (PhBTH) as corrosion inhibitors for brass in HClO4 were investigated by means of the AM1, PM6, MNDO and RM1 semi-empirical SCF molecular orbital methods. The calculated quantum chemical parameters...
The Methotrexate delivery by carbon nanotubes (CNTs) and the structural changes of drugcombination upon the carbon nanotubes and bio thermodynamic of the drug have been studied by molecularcomputational methods. Computational molecular methods have been fulfilled by molecular mechanics methods with four force field, and semi empirical with all methods. We investigate different param...
XoxF is required for expression of methanol dehydrogenase in 1 Methylobacterium extorquens AM1 2 3 Elizabeth Skovran, Alexander D. Palmer, Austin M. Rountree, Nathan M. Good and 4 Mary E. Lidstrom 5 Department of Chemical Engineering and Department of Microbiology 6 University of Washington 7 Seattle, WA 98195-2180 8 9 Submission Date: 5-20-11 10 11 12 * Corresponding author: Mailing address: 6...
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