نتایج جستجو برای: am1 calculations
تعداد نتایج: 112445 فیلتر نتایج به سال:
The receptors for the calcitonin gene-related peptide (CGRP)/adrenomedullin (AM) family peptides were characterized in the mefugu Takifugu obscurus, a euryhaline fugu species very close to Takifugu rubripes, which has as many as five adrenomedullin genes (AM1-5). CGRP and AM share a G protein-coupled core receptor called calcitonin receptor-like receptor (CLR), and the specificity of the CLR is...
Cycloaddition reaction between C30 and hula-I, 3-diene was studied within the Snimework of AM I (RHF)level. The reaction involving the double bond between two hexagons and a hexagon and a pentagon, as wellas the cycloaddition products followed by disrotatory ogs s electrocyclic ring openings were considered.Thermodynamics parameters and stability energy and innsation state are evaluated in thre...
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...
We present semiempirical AM1 calculations for the ground and excited state of 2-naphthol and some of its cyano derivatives in the gas phase. Following photoexcitation, the Mulliken electron density on the oxygen diminishes slightly for the acid and more conspicuously for the anionic conjugated base. This agrees with the measured solvatochromic parameters for 2-naphthol. In both electronic state...
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...
The conformational stability of hexahydropyridobenzodioxin and related derivatives in both protonated and non-protonated forms have been investigated by means of ab initio molecular orbital methods as well as semi-empirical AM1 and PM3 methods. One of the cis conformers (cis2e) has been found to be most stable due to the formation of an intramolecular hydrogen bond, other conformers including t...
Chorismate is a key intermediate in the biosynthesis of many aromatic compounds, including the aromatic amino acids. Chorismate synthase (CS) is an enzyme responsible for the biosynthesis of chorismate. Although several proposals have been made, the role of this enzyme is still unclear. In this work, therefore, the QM-MM adiabatic mapping calculations at the AM1-CHARMM27 level were performed. T...
Dynamics of photochromism have been studied in anil compounds using femtosecond transient absorption and picosecond fluorescence spectroscopies. The experimental observations were compared with the theoretical results obtained Ž . from AM1–SCF calculations. Excited-state intramolecular proton transfer ESIPT and photochromic reaction were found to occur from the S state, whereas normal fluoresce...
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...
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