International Nuclear Information System (INIS)

The interaction of the herbicide paraquat dichloride (P Q, substrate) with p-tert-butylcalix arenas (L, receptor) was investigated in both the solution and solid states. The isolated paraquat calixarene complexes were characterised by UV-visible, 1H NMR, ESI-Ms, Luminescence and IR spectroscopies and elemental analysis. The stoichiometry of complexes 1 and 2 was 1:1 (1 herbicide: 1 calixarene) and both revealed a biexponential luminescence decay with lifetimes depending on the size and the conformational particularity of the calixarenes. Molecular modelling suggested that both calixarenes interact with the herbicide through cation-? interaction. P Q in included in the p-tert butylcalix a rene cavity, a situation favoured by its pinched conformation in polar solvent while it is partially included in the p-tert butylcalix a rene cavity because of its in-out cone ...

Energy Technology Data Exchange (ETDEWEB)

GSTD1 is one of several insect glutathione S-transferases capable of metabolizing the insecticide DDT. Here we use crystallography and NMR to elucidate the binding of DDT and glutathione to GSTD1. The crystal structure of Drosophila melanogaster GSTD1 has been determined to 1.1 {angstrom} resolution, which reveals that the enzyme adopts the canonical GST fold but with a partially occluded active site caused by the packing of a C-terminal helix against one wall of the binding site for substrates. This helix would need to unwind or be displaced to enable catalysis. When the C-terminal helix is removed from the model of the crystal structure, DDT can be computationally docked into the active site in an orientation favoring catalysis. Two-dimensional {sup 1}H,{sup 15}N heteronuclear single-quantum coherence NMR experiments of GSTD1 indicate that conformational changes occur upon ...

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No abstract prepared.

International Nuclear Information System (INIS)

Page 1. ANALYSIS OF REACTION MIXTURE OF LAURIC ACID WITH MONO-

British Library Electronic Table of Contents (United Kingdom)

Nuclear magnetic resonance (NMR) techniques coupled with multivariate data analysis were used to conduct monitoring of biochemical changes of black raspberry fruits at different stages of maturation and under various extraction and NMR dissolution solvent conditions: extraction with 50% methanol and D"2O as an NMR dissolution solvent, extraction with 50% methanol and 50% methanol-d"4 as an NMR dissolution solvent, and extraction with 100% ethyl acetate and 100% methanol-d"4 as an NMR dissolution solvent. Partial least-squares discriminant analysis reliably distinguished black raspberry fruits according to the maturation stage, whereby the relative levels of various compounds such as amino acids, organic acids, sugars and phenolic compounds were compared using analysis of variance. Sucrose ...

International Nuclear Information System (INIS)

High-resolution "1H and "3"1P nuclear magnetic resonance spectroscopy has been used to investigate the binding of 2,3-diphosphoglycerate to human normal adult hemoglobin and the molecular interactions involved in the allosteric effect of the 2,3-diphosphoglycerate molecule on hemoglobin. Individual hydrogen ion NMR titration curves have been obtained for 22-26 histidyl residues of hemoglobin and for each phosphate group of 2,3-diphosphoglycerate with hemoglobin in both the deoxy and carbonmonoxy forms. The results indicate that 2,3-diphosphoglycerate binds to deoxyhemoglobin at the central cavity between the two #beta# chains and the binding involves the #beta#2-histidyl residues. Moreover, the results suggest that the binding site of 2,3-diphosphoglycerate to carbonmonoxyhemoglobin contains the same (or at least some of the same) amino acid residues responsible for binding in the deoxy form. As a result of the specific ...

British Library Electronic Table of Contents (United Kingdom)

A general approach has been designed to synthesize some mononuclear and binuclear cyclometalated platinum(II) complexes, containing aromatic N-donor ligands with the presence of one Cl- trans to carbon. In this way, cyclometalated platinum(II) complex [Pt(C^N)Cl(dmso)], 1, C^N = N(1),C(2prime)-chelated, deprotonated 2-phenylpyridine and dmso = dimethylsulfoxide, was used as a precursor to react with imidazole derivatives (1-methylimidazole, 2a, imidazole, 2b,), monodentate pyridine derivatives (4-methylpyridine, 2c, pyridine, 2d,) and bidentate pyridine derivative (4,4prime-bipyridine, 3 and 4,). Synthesized complexes were fully characterized by using multinuclear NMR spectroscopy (1H, 13C{1H} and 195Pt), correlation NMR spectroscopy (1H-1H COSY, ...

British Library Electronic Table of Contents (United Kingdom)

A method to achieve NMR of dilute samples in the earth's magnetic field by applying para-hydrogen induced polarization is presented. Maximum achievable polarization enhancements were calculated by numerically simulating the experiment and compared to the experimental results and to the thermal equilibrium in the earth's magnetic field. Simultaneous 19F and 1H NMR detection on a sub-milliliter sample of a fluorinated alkyne at millimolar concentration (1018 nuclear spins) was realized with just one single scan. A highly resolved spectrum with a signal/noise ratio higher than 50:1 was obtained without using an auxiliary magnet or any form of radio frequency shielding.

Science.gov (United States)

{sup 1}H, {sup 13}C, {sup 27}Al, and {sup 29}Si magic-angle-spinning (MAS) NMR was used to elucidate the nature of the catalytic activity of zeolite H-ZSM-5. {sup 1}H MAS NMR of sealed samples after mild hydrothermal dealumination shows that the enhanced activity for n-hexane cracking is not due to an enhanced Bronstead acidity. The concentrations of the various OH groups and aluminous species suggest that the reason for the enhanced catalytic activity is the interaction of the n-hexane molecule with a bridging hydroxyl group and with extra-framework aluminium species, which give rise to the enhanced activity, cannot be easily removed from their positions, and are therefore immobilized by the zeolitic framework.

Science.gov (United States)

Orientational constraints obtained from solid state NMR experiments on anisotropic samples are used here in molecular dynamics (MD) simulations for determining the structure and dynamics of several different membrane-bound molecules. The new MD technique is based on the inclusion of orientation dependent pseudo-forces in the COSMOS-NMR force field. These forces drive molecular rotations and re-orientations in the simulation, such that the motional time-averages of the tensorial NMR properties approach the experimentally measured parameters. The orientational-constraint-driven MD simulations are universally applicable to all NMR interaction tensors, such as chemical shifts, dipolar couplings and quadrupolar interactions. The strategy does not depend on the initial choice of coordinates, and is in principle suitable for any flexible molecule. To test the method on three systems of increasing complexity, ...

International Nuclear Information System (INIS)

Orientational constraints obtained from solid state NMR experiments on anisotropic samples are used here in molecular dynamics (MD) simulations for determining the structure and dynamics of several different membrane-bound molecules. The new MD technique is based on the inclusion of orientation dependent pseudo-forces in the COSMOS-NMR force field. These forces drive molecular rotations and re-orientations in the simulation, such that the motional time-averages of the tensorial NMR properties approach the experimentally measured parameters. The orientational-constraint-driven MD simulations are universally applicable to all NMR interaction tensors, such as chemical shifts, dipolar couplings and quadrupolar interactions. The strategy does not depend on the initial choice of coordinates, and is in principle suitable for any flexible molecule. To test the method on three systems of increasing complexity, ...

Energy Technology Data Exchange (ETDEWEB)

NMR and CD studies indicate that Mg/sup 2 +/ and Ca/sup 2 +/ are able to change the conformation of tetracycline in DMSO solution. This may affect the in vivo effect of tetracycline. Using /sup 23/Na NMR, the formation constant of NaLAS (LAS represents the anion of lasalocid A) was found to be 80 M/sup -1/ which is much smaller than that in less polar solvents. Spin-lattice relaxation measurements were made to study the binding sites of Gd/sup 3 +/ on Las in ChCl/sub 3/-DMF mixed solvent system. No intermediate conformation (between cyclic and open-chain) was found. LAS was found to be a good second-sphere ligand to inert transition-metal amines. NMR studies suggest that LAS is in cyclic conformation when bound to these metal amines. A new method for the synthesis of spin-labeled anticancer Pt(II) complexes was developed. It is very simple and gives high yield ...

Science.gov (United States)

Syntheses of all five of the singly labeled (/sup 15/N)adenines are now provided. The presence or absence of two-bond /sup 15/N-/sup 1/H spin couplings in their /sup 1/H NMR spectra confirm the location of the isotope in each case. The fragmentation patterns in their mass spectra are indicative of the sequential losses of HCN units and of CH/sub 2/N/sub 2/ from adenine upon electron impact.

Energy Technology Data Exchange (ETDEWEB)

We have measured, by {sup 1}H and {sup 13}C nuclear magnetic resonance (NMR), the percent deuteration, the tacticity and the purity of several polymers and one solvent used in the preparation of microcellular foams. The percent deuteration was measured for polystyrene, polyacrylonitrile and polyethylene. The tacticities of polystyrene and polyacrylonitrile were determined. The purity and degradation products of polyacrylonitrile and maleic anhydride were examined. This report documents the experimental procedures and results of these measurements.

British Library Electronic Table of Contents (United Kingdom)

The endophytic fungus Trichothecium roseum LZ93 from Maytenus hookeri was found to antagonize other pathogenic fungi in vitro. To identify which compound contributed substantially to the antagonism, we fermented the strain and purified its fermentation products. Eleven compounds were obtained, including two trichothecenes, five rosenonolactones, two cardiotonic cyclodepsipeptides, and two sterols. Compound 11?-hydroxyrosenonolactone (1) was assigned according to 1D and 2D-NMR data for the first time. At the same time, the 1H and 13C-NMR assignments for 6?-hydroxyrosenonolactone (2) were revised. Of all of them, only trichothecin (6) showed strong antifungal activity. Based on our observations of the antagonistic activity and the other experimental results, we suggest that the antifungal co...

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

Energy Technology Data Exchange (ETDEWEB)

Decomposition yields of tetracycline hydrochloride (TC.HCl) and chlorotetracycline hydrochloride (ClTC.HCl) in methanol solution saturated with Ar or N/sub 2/O were determined. Rate constants of the reaction esub(s)/sup -/ with some antibiotics were obtained. It was demonstrated by /sup 1/H NMR that the radical formed by degradation of 7-C-Cl group is recombined with the H atoms leading to ClTC.HCl being converted into tetracycline hydrochloride (TC.HCl).

International Nuclear Information System (INIS)

This report seeks to address the role of hydrogen bonding with Bronsted acids and bases in proton-coupled electron transfer (PCET) as it pertains to concerted or stepwise pathways of quinone (Q) and hydroquinone (QH_2) electrochemistry. This study was performed using a series of techniques that included cyclic voltammetry (CV), digital simulations, computational chemistry and "1H NMR. Hydrogen bonding was inferred by a decrease in diffusion coefficient (D) values measured using a pulsed gradient echo- (PGE-) "1H NMR technique. Changes of 40.8% and 37.9% in D values were only noted after the addition of two equivalents of acetate to 1,4-hydroquinone (1,4-QH_2) and catechol (1,2-QH_2), respectively. In contrast, the D values for the addition of selected amines (pyridine, N,N-diisopropylethylamine and triethylamine) changed only 3.2% on average. Quantum mechanical ...

DEFF Research Database (Denmark)

The syntheses of N-alkylated deoxynojirimycin and 1,5-dideoxy-1,5-iminoxylitol derivatives having either a D- or an L-erythritol-3-sulfate functionalized N-substituent are reported. The alkylating agent used was a cyclic sulfate derivative, whereby selective attack of the nitrogen atom at the least hindered primary center afforded the desired ammonium salt. In aqueous solution, these salts were configurationally labile at the ammonium center. Sulfonium and/or selenonium analogues of the ammonium salts were prepared by analogous reactions. The chalcogen salts were obtained as mixtures of diastereomers, separable in some cases, differing only in the stereochemistry at the configurationally stable sulfur or selenium atoms. Proof of configuration and conformation of each compound was obtained by detailed NMR experiments. The compounds are six-membered ring analogues of salacinol, a known sulfonium-salt glucosidase inhibitor. Evaluation of the ...

British Library Electronic Table of Contents (United Kingdom)

Platinum(II) complexes (1-4) with bidentate N,Nprime-ligands, O,Oprime-dialkyl esters (alkyl = ethyl, n-propyl, n-butyl and n-pentyl), of (S,S)-ethylenediamine-N,Nprime-di-2-(4-methyl)pentanoic acid were synthesized and characterized by IR, 1H NMR and 13C NMR spectroscopy and elemental analysis. DFT calculations were performed for the complexes and it was found that only one diastereoisomer could be formed. Cytotoxic activity of complexes 1-4 was determined against chronic lymphocytic leukemia cells (CLL) and compared to the activity of ligand precursors L12HCl-L42HCl and corresponding palladium(II) complexes, [PdCl2L] (L = L1-L4). The complexes were found to exhibit significantly higher antitumor activities than cisplatin on CLL cells. Cytotoxic effect of platinum(II) complexes on CLL cel...

International Nuclear Information System (INIS)

Angelin Pedra is a specie found in the north of Mato Grosso State in Brazil, where an expressive volume of waste of this wood is produced. An alternative to recycle this waste is to produce wood plastic composites. However, structural and chemical investigations are fundamental to generate information for this use. In the present work, low field NMR was used to determine the spin-lattice and spin-spin relaxation times with objective to investigate the molecular dynamic behavior of the alburnu and cerne regions of Angelin Pedra aiming at a potential use of this waste wood in polymeric composites. The results of the proton spin-lattice relaxation time (T1H) and the proton spin-spin relaxation time (T2H) showed at least three different mobility domains for both regions. Among the values, one was very flexible and other was rigid. Knowing that wood is a polymer composite basically constituted by cellulose, hemicellulose and ...

Energy Technology Data Exchange (ETDEWEB)

Gamma-aminobutyric acid type A receptor-associated protein (GABARAP) belongs to a family of small ubiquitin-like adaptor proteins implicated in intracellular vesicle trafficking and autophagy. We have used diffusion-ordered nuclear magnetic resonance spectroscopy to study the temperature and concentration dependence of the diffusion properties of GABARAP. Our data suggest the presence of distinct conformational states and provide support for self-association of GABARAP molecules. Assuming a monomer-dimer equilibrium, a temperature-dependent dissociation constant could be derived. Based on a temperature series of {sup 1}H{sup 15}N heteronuclear single quantum coherence nuclear magnetic resonance spectra, we propose residues potentially involved in GABARAP self-interaction. The possible biological significance of these observations is discussed with respect to alternative scenarios of oligomerization.

Energy Technology Data Exchange (ETDEWEB)

Examination of a chloroform extract of Dracaena loureiri Gagnep (Agavaceae), a Thia medicinal plant possessing antibacterial activity, has led to the isolation of fifteen flavenoids. The biogenic relationships among these flavenoids isolated were briefly discussed. Definition of the skeleton and the unambiguous assignment of all of the protons of the isolates was achieved through extensive 2D-homonuclear chemical shift correlation, nuclear Overhauser effect (NOE) difference spectroscopy and 2D-NOE experiments. The {sup 1}H and {sup 13}C NMR spectra of staurosporine, a potent biologically active agent from Streptomyces staurosporeus, were unambiguously assigned by using 2D homonuclear chemical shift correlation, NOE, {sup 1}H-detected heteronuclear multiple-quantum coherence via direct coupling and via multiple-bond coupling for resonance assignments of protonated and nonprotonated ...

British Library Electronic Table of Contents (United Kingdom)

A series of novel triazolinones were synthesized and their structures were characterized by 1H NMR, elemental analysis and single-crystal X-ray diffraction analysis. The herbicidal activities were evaluated against Echinochloa crusgalli (L.) Beauv., Digitaria adscendens, Brassica napus and Amaranthus retroflexus. The herbicidal activity data indicated that the title compounds had higher activities with substituted benzyl group moieties than with other groups such as sulfonyl, alkyl, etc. To further investigate the structure-activity relationship, comparative molecular field analysis was performed on the basis of herbicidal activity data. Both the steric and electronic field distributions of comparative molecular field analysis are in good agreement in this work. The results showed that a b...

International Nuclear Information System (INIS)

Here we reported a two-step procedure for preparing a novel polymeric based solid-solid phase change heat storage material. Firstly, a copolymer monomer containing a polyethylene glycol monomethyl ether (MPEG) phase change unit and a vinyl unit was synthesized via the modification of hydrogen group of MPEG. Secondly, by copolymerization of the copolymer monomer and phenyl ethylene, a novel polymeric based solid-solid phase change heat storage material was prepared. The composition, structure and properties of the novel polymeric based solid-solid phase change material were characterized by IR, "1H NMR, DSC, WAXD, and POM, respectively. The results show that the novel polymeric based solid-solid phase change material possesses of excellent crystal properties and high phase change enthalpy.

British Library Electronic Table of Contents (United Kingdom)

An aliphatic thiol ligand of CuInS2/ZnS core/shell quantum dots is replaced with a hydroxyl-terminated thiol ligand by utilizing `on-off state' of ligands during growth stage of the quantum dots. After the ligand-exchange, negligible differences were observed on both photoluminescence spectrum and luminescent quantum efficiency. The reason for the high retention of luminescent efficiency comes from no local agglomeration and no surface deterioration of QDs. It is also observed that 70% of initial ligands are exchanged by the replacing ligand, determined by FT-IR and 1H NMR. The proposed method provides the quantum dots with an excellent dispersibility in polar solvents, supported by identical luminescence decay characteristics of the QDs.

British Library Electronic Table of Contents (United Kingdom)

A novel heteropolyanion-based ionic hybrid was prepared by combining the divalent ionic liquid (IL) cation of 1,1'-(butane-1,4-diyl)-bis(3-methylimidazolium) with the Keggin-structured V-containing heteropolyanion, and characterized by ^1H NMR, FT-IR, ESI-MS, XRD, SEM, TG, BET surface area, melting point, and elemental analysis. Its catalytic activity was evaluated in the hydroxylation of benzene with aqueous H2O2, including the testing of the influence of organic cations, catalytic reusability and optimization of reaction conditions. This hybrid is characterized to be semi-amorphous nanoparticles with a IL-like composition. The hybrid catalyst leads to the liquid-solid biphasic reaction system for hydroxylation of benzene with H2O2, presenting such advantages as high catalytic activity, c...

British Library Electronic Table of Contents (United Kingdom)

Extraction of 25 L fermentation broth of the newly isolated Streptomyces sp. strain TN58 and various separation and purification steps led to the isolation of five bioactive metabolites, namely brevianamide F (C1), reported from a streptomycete for the first time, N?-acetyltryptamine (C2), thiazolidomycin (C3), and two rhamnopyranosides (C4 and C5). These two rhamnopyranosides were produced directly, without precursor addition. The chemical structure of these five active compounds was established on the basis of 1H, 13C/APT and 2D NMR spectra, ESI and EI-MS data, and by comparison with data from the literature. According to the biological studies, we show in this work that the compounds C1, C2, C4 and C5 possess antimicrobial activities.

Energy Technology Data Exchange (ETDEWEB)

A series of dinuclear platinum(II) complexes, [(dien)Pt(NH{sub 2}(CH{sub 2}){sub n}NH{sub 2})Pt(dien)]Cl{sub 4} (dien = diethylenetriamine, n = 8, 9, 10, and 12) and their corresponding [2]rotaxanes with {alpha}-cyclodextrin ({alpha}-CD), [(dien)Pt{l_brace}NH{sub 2}(CH{sub 2}){sub n}NH{sub 2}{center_dot}{alpha}-CD{r_brace}Pt(dien)]Cl{sub 4}, have been synthesized and characterized by {sup 1}H, {sup 13}C, and {sup 195}Pt NMR spectroscopy and electrospray mass spectrometry. The rotaxanes were prepared by reacting the {l_brace}NH{sub 2}(CH{sub 2}){sub n}NH{sub 2}{center_dot}{alpha}-CD{r_brace} pseudorotaxanes with [Pt(dien)]Cl, to stopper the included linear {alpha},{omega}-diaminoalkane chains with the inert Pt(II) end groups. The kinetics of the self-assembly and dissociation of the {beta}-CD rotaxane, [(dien)Pt{l_brace}NH{sub 2}(CH{sub 2}){sub 10}NH{sub 2}{center_dot}{beta}-CD{r_brace}Pt(dien)]{sup 4+}, were investigated by ...

Science.gov (United States)

The kainoid amino acids are biologically important compounds because they show remarkable neuroexcitatory and excitotoxic activities. For exhibiting potent activity, the stereochemical relationship of the substituents on the pyrrolidine ring is crucial. We found simple methods for determining the relative stereochemistry of these compounds on the basis of the (1)H NMR chemical shifts of H-2 and H-4 in D(2)O solution. The signals of H-2 appear at fields higher than 4.2 ppm when the compounds have 2,3-trans stereochemistry whereas, in the 2,3-cis compounds, they appear lower than 4.2 ppm, irrespective of the C-4 substituent. This criterion holds when the solution is in the range of pD 3-8. Moreover, when an epimeric pair at C-2 is available and the spectra are recorded at the same or nearly equal pD, the H-2 chemical shift of the 2,3-trans isomer is higher than that of the corresponding 2,3-cis isomer. Similarly, the relative ...

Energy Technology Data Exchange (ETDEWEB)

The quality of molecular dynamics (MD) simulations of proteins depends critically on the biomolecular force field that is used. Such force fields are defined by force-field parameter sets, which are generally determined and improved through calibration of properties of small molecules against experimental or theoretical data. By application to large molecules such as proteins, a new force-field parameter set can be validated. We report two 3.5 ns molecular dynamics simulations of hen egg white lysozyme in water applying the widely used GROMOS force-field parameter set 43A1 and a new set 45A3. The two MD ensembles are evaluated against NMR spectroscopic data NOE atom-atom distance bounds, {sup 3}J{sub NH{alpha}} and {sup 3}J{sub {alpha}}{sub {beta}} coupling constants, and {sup 1}5N relaxation data. It is shown that the two sets reproduce structural properties about equally well. The 45A3 ensemble fulfills the atom-atom distance bounds derived from ...

International Nuclear Information System (INIS)

The crystal structure of outer surface protein A (OspA) from Borrelia burgdorferi contains a single-layer #beta#-sheet connecting the N- and C-terminal globular domains. The central #beta#-sheet consists largely of polar amino acids and it is solvent-exposed on both faces, which so far appears to be unique among known protein structures. We have accomplished nearly complete backbone H, C and N and C";/H"#beta# assignments of OspA (28 kDa) using standard triple resonance techniques without perdeuteration. This was made possible by recording spectra at a high temperature (45 "oC ). The chemical shift index and "1"5N T_1/T_2 ratios show that both the secondary structure and the global conformation of OspA in solution are similar to the crystal structure, suggesting that the unique central #beta#-sheet is fairly rigid.

Energy Technology Data Exchange (ETDEWEB)

Short communication.

Energy Technology Data Exchange (ETDEWEB)

The synthesis of (1',3'-{sup 3}H)4-(4'-azido-5',6',7',8'-tetrahydro-5'5'8',8'-tetramethyl-2'-anthracenyl)benzoic acid is described. This retinoid was designed as a photoaffinity probe of the receptor sites of cellular retinoic acid-binding protein and the nuclear retinoic acid receptor protein. The ({sup 3}H)azidoretinoid was prepared from 1,2,3,4-tetrahydro-1,1,4,4-tetra-methyl-7-(4-methylphenyl)-5-nitroanthracene in five steps in 15% yield (89% radiochemical purity by HPLC). {sup 1}H and {sup 3}H NMR was used to confirm the sites of {sup 3}H substitution on the ring. (author).

Science.gov (United States)

New tetradentate N(2)O(2) donor Schiff bases and their mononuclear Co(II), Ni(II), Cu(II), and Pd(II) complexes were synthesized and characterized extensively by IR, (1)H-, (13)C-NMR, mass, ESR, conductivity measurements, elemental and thermal analysis. Specifically the magnetic and electronic spectral measurements demonstrate the octahedral structures of cobalt(II), nickel(II) complexes and square planar geometries of copper(II), palladium(II) complexes. All the ligands and complexes were screened for their in vitro antibacterial activity against two gram-positive bacteria (Bacillus subtilis, Staphylococcus aureus) and two gram-negative bacteria (Escherichia coli, Klebsiella pneumonia). In this study, Pd(II) complexes exhibited potent antibacterial activity against B. subtilis, S. aureus whereas other metal complexes also exerted good activity towards all tested strains even than standard drugs streptomycin and ampicillin. ...

Energy Technology Data Exchange (ETDEWEB)

Novel complexes of the type (Pt(DACH)(N-R-iminodiacetate)), wherein DACH represents (R,S)- and (R,R)-1,2 diaminocyclohexane and R represents /minus/Me, /minus/EtOH, and /minus/CH/sub 2/Ph groups, have been prepared, purified, and characterized by spectroscopic techniques (/sup 1/H, /sup 13/C, and /sup 195/Pt NMR;MS(FAB);IR) and by the measurement of selected physical properties (pH, pK/sub a/, conductivity, and molecular weights). The data are consistent with the formation of two diastereomeric complexes in unequal proportions in which the N-R-iminodiacetate ligand appears to be bonded as a pseudofacial tridentate chelate. One are of the ligand forms a stable five-membered-ring O,N-chelate while the other arm appears to be involved in ion-pair formation (zwitterion-like) involving the carboxylate anion and the formally positive Pt(II) central metal atom. It has been demonstrated indirectly that an active impurity was ...

British Library Electronic Table of Contents (United Kingdom)

Potassium dichlorido(l-prolinato)platinate(II), K[PtCl"2(l-pro"?"H)] (1), and chlorido(dimethyl sulfoxide)(l-prolinato)platinum(II), [PtCl(l-pro"?"H)(dmso)] (2), were synthesized by ligand substitution reactions. Both complexes were characterized by ^1H, ^1^3C, and ^1^9^5Pt NMR spectroscopy, elemental analysis, and HR-ESI-MS. The molecular structures of 1 and 2 were determined by single crystal X-ray diffraction, proving bidentate coordinated l-prolinato ligand and SP-4-4 configuration of 2a. With the help of DFT calculations stability of possible isomers of 1 and 2 was studied. A considerable difference in the in vitro cytotoxicity of 1 versus 2a (exchange of one chlorido ligand by dmso) against four human cancer cell lines was found.

Energy Technology Data Exchange (ETDEWEB)

Platinum complexes play an important role in the development of anticancer drugs. Their cytotoxicity can be influenced by the nature of the leaving ligands, due to the hydrolysis reaction that occurs prior to the binding of the platinum complex to DNA. Also, non-leaving groups such as lipophilic diamines may affect cellular uptake. In this work, we describe the synthesis of platinum(II) complexes having oxalato and long chain aliphatic N-alkyl ethylenediamines as ligands. The products were characterized by elemental analyses, infrared spectroscopy and {sup 1}H, {sup 13}C and {sup 195}Pt NMR spectroscopy. Biological activity was assessed against tumor cell lines (A{sub 549}, B16-F1, B16-F10, MDA-MB-231) and non-tumor cell lines (BHK-21 and CHO). The length of the carbon chain affects the cytotoxicity and the oxalato complexes were less cytotoxic than the respective chloride-containing analogues. (author)

British Library Electronic Table of Contents (United Kingdom)

The reaction of the chelating ligands (obtained by the condensation of 2-hydroxy-1-naphthaldehyde with various primary amines) with [RuHCl(CO)(EPh3)2(B)] (where E=P; B=PPh3, py or pip: E=As; B=AsPh3) in benzene afforded new stable ruthenium(II) carbonyl complexes of the general formula [Ru(Cl)(CO)(EPh3)(B)(L)] (L=anion of bidentate Schiff bases). The structure of the new complexes was investigated using elemental analyses, spectral (FT-IR, UV-vis and 1H NMR) and electrochemical studies and is found to be octahedral. All the metal complexes exhibit characteristic MLCT absorption and luminescence bands in the visible region. The luminescence efficiency of the ruthenium(II) complexes was explained based on the ligand environment around the metal ion. These complexes catalyze oxidation of prim...

Energy Technology Data Exchange (ETDEWEB)

Nuclear magnetic resonance is a powerful technique that can be used in a wide range of applications, such as the structural characterization of high molecular weight molecules, conformational studies on enzymes in solution, enzyme-substrate or DNA-protein interactions, monitoring of cell metabolism in vivo, and for diagnostic purposes, employing spectroscopic and imaging techniques. This course was organized in order to introduce the participants to the fundamentals of NMR spectroscopy, and offer practical advice on performing NMR experiments on cell systems, cell and tissue extracts and animal models. The main implications regarding human experiments were also discussed. Finally the quantification of information and the interpretation of data were considered with regard to the main nuclei observed. [Italiano] La risonanza magnetica nucleare e` una delle tecniche spettroscopiche che meglio risponde all`ampio spettro di ...

Energy Technology Data Exchange (ETDEWEB)

A series of pentaamminerhodium(III) complexes, Rh(NH/sub 3/)/sub 5/Z/sup n+/, has been prepared with 80% enrichment in /sup 15/N (Z = H/sub 2/O, OH/sup /minus//, Cl/sup /minus//, Br/sup /minus//, I/sup /minus//, NH/sub 3/, /minus/ONO/sup /minus//, /minus/NO/sub 2//sup /minus//, /minus/NCS/sup /minus//, /minus/SCN/sup /minus//, /minus/NCO/sup /minus//, CN/sup /minus//). The /sup 1/H-decoupled /sup 15/N NMR spectra show two doublets (from coupling to /sup 103/Rh) with approximate intensity ratio 4:1. /delta//sub N/ and /sup 1/J(rh-N) are sensitive to Z, especially for the unique amine trans to Z. Good correlations exist between /delta//sub N/ in this series of /delta//sub N/ in this series and /delta//sub N/ in the corresponding cobalt(III) complexes Co(NH/sub 3/)/sub 5/Z/sup n+/ and platinum(II) complexes Pt(NH/sub 3/)/sub 3/Z/sup m+/, J(Rh-N) trans to Z also correlates well with H(Pt-N) trans to Z in the platinum series. 16 ...

UK PubMed Central (United Kingdom)

This paper examines theoretically the effects that restraints on the tertiary structure of a superhelical DNA domain exert on the energetics of linking and the onset of conformational transitions. The...Full Text Available

UK PubMed Central (United Kingdom)

High resolution of NMR spectroscopic data of biosamples are a rich source of information on the metabolic response to physiological variation or pathological events. There are many advantages...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

Culex mosquitoes introduce the pathogens responsible for filariasis, West Nile virus, St. Louis encephalitis, and other diseases into humans. Currently, traps baited with oviposition semiochemicals play an important role in detection efforts and could provide an environmentally friendly approach to controlling their populations. The odorant binding proteins (OBPs) in the female's antenna play a crucial, if yet imperfectly understood, role in sensing oviposition cues. Here, we report the X-ray crystallography and NMR 3D structures of OBP1 for Culex quinquefasciatus (CquiOBP1) bound to an oviposition pheromone (5R,6S)-6-acetoxy-5-hexadecanolide (MOP). In both studies, CquiOBP1 had the same overall six-helix structure seen in other insect OBPs, but a detailed analysis revealed an important previously undescribed feature. There are two models for OBP-mediated signal transduction: (i) direct release of the pheromone from an internal binding pocket in a ...

International Nuclear Information System (INIS)

A conformational analysis of ethyl azidoformate (EAF) has been carried out by the MINDO/3 quantum-chemical method. It has been shown that EAF exists in the form of two conformers differing with respect to rotation around the C-N bond. Complete optimization of the geometry has been carried out for both conformers. It has been found that the transoid conformation is planar and that the cisoid conformation is nonplanar. The height of the rotation barrier is 15.4 kcal/mole. The optimal geometry of the transition state has been calculated. It has been noted that a significant role in the mechanism of the conformational transition is played by the inversion of a nitrogen, which facilitates the transition. The results of the calculation have been confirmed by IR-spectroscopic data.

Science.gov (United States)

... decoherence. Descriptors : *QUANTUM COMPUTING, NUCLEAR MAGNETIC RESONANCE, JOSEPHSON JUNCTIONS. Subject ...

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

International Nuclear Information System (INIS)

Firstly the so called 'conformal relativity' in the 6-dimensional conformal space is formulated. In particular the concept of dilatational degree of freedom - scale - is introduced. The special conformal transformations are interpreted as the transformations connecting dilatationally moving frames (and objects). The ideas, similar to those by Kaluza and Klein, can be applied to the conformal space to obtain a unification of gravitation and electromagnetism. Lastly the conformal symmetry is extended to imaginary scales and to negative scales. Particles having imaginary scales are shown to be tachyons, whilst particles with negative scales correspond to antiparticles. (Auth.).

International Nuclear Information System (INIS)

Chorismate mutase, a branch-point enzyme in the aromatic amino acid pathway of Saccharomyces cerevisiae, and also a mutant chorismate mutase with a single amino acid substitution in the C-terminal part of the protein have been purified approximately 20-fold and 64-fold from overproducing strains, respectively. The wild-type enzyme is activated by tryptophan and subject to feedback inhibition by tyrosine, whereas the mutant enzyme does not respond to activation by tryptophan nor inhibition by tyrosine. Both enzymes are dimers consisting of two identical subunits of M_r 30,000, each one capable of binding one substrate and one activator molecule. Each subunit of the wild-type enzyme also binds one inhibitor molecule, whereas the mutant enzyme lost this ability. The enzyme reaction was observed by "1H NMR and shows a direct and irreversible conversion of chorismate to prephenate without the accumulation of any enzyme-free ...

Energy Technology Data Exchange (ETDEWEB)

Barbiturates substituted at the 5-position with organyltelluroalkyl or organylselenoalkyl groups were prepared by ring annulation of appropriately substituted diethyl malonates with urea or thiourea. The substituted diethyl malonates (phenyltellurobutyl(ethyl), i-propyltelluropropyl(ethyl), i-propyltelluropropyl(allyl), i-propyselenopropyl(ethyl), and phenylselenohexyl(methyl)) were prepared in 55-91% yield by reaction of diethyl omega-bromoalkyl(alkyl)malonates with organyltellurolates or selenolates (RXNa; X = Se, Te) in ethanol/benzene. The following barbiturates were obtained in 28-84% yield: phenyltellurobutyl(ethyl), m.p. 100/sup 0/C; i-propyltelluropropyl(ethyl), m.p. 119/sup 0/C; i-propylselenopropyl(ethyl), m.p. 137/sup 0/C; phenyl-selenohexyl(methyl), m.p. 124/sup 0/C. The 5-substituted thiobarbiturates i-propyltelluropropyl(ethyl)-(m.p. 75/sup 0/C) and i-propylselenopropyl(ethyl)thiobarbiturate (m.p. 83/sup 0/C) were isolated in 32 and 20% yield, respectively. The ...

Energy Technology Data Exchange (ETDEWEB)

The organization of organic semiconductor molecules in the active layer of organic electronic devices has important consequences to overall device performance. This is due to the fact that molecular organization directly affects charge carrier mobility of the material. Organic field-effect transistor (OFET) performance is driven by high charge carrier mobility while bulk heterojunction (BHJ) solar cells require balanced hole and electron transport. By investigating the properties and device performance of three structural variations of the fluorenyl hexa-peri-hexabenzocoronene (FHBC) material, the importance of molecular organization to device performance was highlighted. It is clear from {sup 1}H NMR and 2D wide-angle X-ray scattering (2D WAXS) experiments that the sterically demanding 9,9-dioctylfluorene groups are preventing {pi}-{pi} intermolecular contact in the hexakis-substituted FHBC 4. For bis-substituted FHBC ...

Energy Technology Data Exchange (ETDEWEB)

Piper regnellii (Miq.) C. DC. var. pallescens (C. DC.) Yunck (Piperaceae) is a medicinal plant traditionally used in Brazil to treat infectious diseases. The extracts obtained from the leaves of P. regnellii were investigated for their antifungal activities against the yeasts Candida albicans, C. krusei, C. parapsilosis, and C. tropicalis. The EtOAc extract presented gnificant activity against Candida albicans with MIC at 125 {mu}g mL{sup -1}, and a moderate activity against both C. krusei and C. parapsilosis with MIC at 500 {mu}g mL{sup -1}. Candida tropicalis was not inhibited by this extract at concentrations as high as 1000 {mu}g mL{sup -1}. Based on these findings, the EtOAc extract was fractionated by silica gel column chromatography into nine fractions. The hexane and CHCl{sub 3} fractions showed varied levels of antifungal activity against all test yeasts. Further column chromatography separation of the hexane fraction afforded the pure compounds eupomatenoid-6, eupomatenoid-5, ...

Science.gov (United States)

A way to synthesize the transient zwitterionic silylene L'Si: 8 {L'=CH[(C=CH(2))CMe(N(tBu))(2)]} and achieve its facile dimerization to the remarkable N-heterobicyclic disilane 8(2) is described. At first, employing the beta-diketiminate ligand L [L=CH(CMeN(tBu))(2)], both starting materials LH (2) and its N-lithium salt LLi (3) can react with SiBr(4) to yield the silylene precursor L'SiBr(2) (4) by silicon-induced C-H activation at an exocyclic methyl group on the backbone of the ligand. Compound 4 reacts with SiBr(4) above room temperature to afford the unexpected terminal CH(SiBr(3))-substituted dibromosilane 6 along with the unique tricyclic trisilane 7. Reduction of 4 with KC(8) at 0 degrees C furnishes the novel N-heterobicyclic disilane 8(2), which is a formal dimer of the desired zwitterionic silylene L'Si: (8). It has been reasoned that compound 8(2) may results from [4+1] cycloaddition of two molecules of 8 to give the transient dimer 8(2)', which subsequently undergoes ...

UK PubMed Central (United Kingdom)

The X-ray crystallographic structural determinations of synthetic estrogens and antiestrogens provide reliable information on the global minimum energy conformation of these molecules or a local minimum...Full Text Available

UK PubMed Central (United Kingdom)

The minimum energy conformations of dApdA have been examined for their suitability as buildings blocks of the single stranded coil form of polynucleotides. Calculations of the characteristic ratio C...Full Text Available

UK PubMed Central (United Kingdom)

The binding of amphiphilic molecules to lipid bilayers is followed by ¹⁹F NMR using chemical shift and line shape differences between the solution and membrane-tethered states of...Full Text Available

British Library Electronic Table of Contents (United Kingdom)

The thermodynamic characteristics of adsorption on the surface of graphitized thermal carbon black at 300 K were determined by the molecular statistical method for three phenylalklylamines. The influence of the intramolecular H-bond on the conformation of the molecules compared with structurally related n-alkyl-benzenes was considered. It was shown that the conformations of the molecules could influence chromatographic retention. Conformational isomers stabilized by intramolecular H-bonds were found to retain their structure in adsorption on graphitized thermal carbon black.

CERN Document Server

Standard methods in non-linear analysis are used to show that there exists a parabolic branching of solutions of the Lichnerowicz-York equation with an unscaled source. We also apply these methods to the extended conformal thin sandwich formulation and show that if the linearised system develops a kernel solution for sufficiently large initial data then we obtain parabolic solution curves for the conformal factor, lapse and shift identical to those found numerically by Pfeiffer and York. The implications of these results for constrained evolutions are discussed.

International Nuclear Information System (INIS)

2010 [1 p.] Germany Repp, Felix El-Miladi, Nouri Hoehl, Christian Jahanbakhsh,

Energy Technology Data Exchange (ETDEWEB)

This work proposes an innovative blend of potassium carbonate (K{sub 2}CO{sub 3}) and piperazine (PZ) as a solvent for CO{sub 2} removal from combustion flue gas in an absorber/stripper. The equilibrium partial pressure and the rate of absorption of CO{sub 2} were measured in a wetted-wall column in 0.0 to 6.2 m K{sup +} and 0.6 to 3.6 m PZ at 25 to 110 C. The equilibrium speciation of the solution was determined by {sup 1}H NMR under similar conditions. A rigorous thermodynamic model, based on electrolyte non-random two-liquid (ENRTL) theory, was developed to represent equilibrium behavior. A rate model was developed to describe the absorption rate by integration of eddy diffusivity theory with complex kinetics. Both models were used to explain behavior in terms of equilibrium constants, activity coefficients, and rate constants. The addition of potassium to the amine increases the concentration of CO{sub 3}{sup ...

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

International Nuclear Information System (INIS)

The authors search for the extended conformal algebra with two spin-s (s:integer) and one spin-1 generators. This search is inspired by the existence of chiral algebra in the Gaussian model for rational radius. For odd s, the conformal properties of the three-point functions imply that a general fusion rule can be reduced to those of the Gaussian model. For arbitrary even s, these conditions are weaker. In particular, for s = 2 the authors show that the chiral algebra of the Gaussian model is the unique extended conformal algebra with the value of the central charge fixed to be c = 1. It is also shown that the conformal generator is necessarily a bilinear of the spin-1 generator just as the Gaussian model. The authors conjecture that this remains true for arbitrary value of s.

British Library Electronic Table of Contents (United Kingdom)

A multi-technique approach was employed to study a decorated Egyptian wooden sarcophagus (XXV?XXVI dynasty, Third Intermediate Period), belonging to the Museo del Vicino Oriente of the Sapienza University of Rome. Portable non-invasive unilateral NMR was applied to evaluate the conservation state of the sarcophagus. Moreover, using unilateral NMR, a non-invasive analytical protocol was established to detect the presence of organic substances on the surface and/or embedded in the wooden matrix. This protocol allowed for an educated sampling campaign aimed at further investigating the state of degradation of the wood and the presence of organic substances by 13C cross polarization magic angle spinning (CPMAS) NMR spectroscopy. The composition of the painted layer was analysed by optical micr...

International Nuclear Information System (INIS)

An attempt to determine lysozyme hydration by employing a proton nuclear magnetic resonance (NMR) spin-echo technique and to correlated such measurements with the 20 "0C sorption equilibrium data is made. Determinations of specific site hydration for lysozyme, as well as proton NMR transverse relaxation rates for five different types of water populations in the lysozyme-water system, are presented over the whole range of lysozyme concentrations. The proton spin-echo NMR results are consistent with a three-component analysis of the sorption isotherm up to 70% water content, above which two additional water populations are identified by 360-MHz proton NMR spin-echoes. On the basis of the proton NMR results, a major component (III) of the lysozyme sorption isotherm is assigned to the water trapped between lysozyem molecules, whose relaxation rate is increased by diffusion barriers. The ...

CERN Document Server

It has been proposed that a hidden conformal field theory (CFT) governs the dynamics of low frequency scattering in a general Kerr black hole background. We further investigate this correspondence by mapping higher order corrections to the massless wave equations in a Kerr background to an expansion within the CFT in terms of higher dimension operators. This implies the presence of infinite towers of CFT primary operators with positive conformal dimensions compatible with unitarity. The exact Kerr background softly breaks the conformal symmetry and the scaling dimensions of these operators run with frequency. The scale-invariant fixed point is dual to a degenerate case of flat spacetime.

International Nuclear Information System (INIS)

Conformal radiation therapy represents a considerable and attractive challenge in oncology. Its aim is mainly to improve local control by increasing the dose with an acceptable rate of complications. This work overviews the world literature on this subject. The technical and theoretical requirements are highlighted. These requirements include a precise definition of the target volume by digital imaging (essentially CT scan), but also clear view of the target volume and the organs at risk, a specific collimation of the beam, 3-D dose calculations, optimization procedures, and a rigid immobilization of the patient with verification of his position. Moreover, the clinical applications of conformal radiation therapy are reviewed and discussed. (authors). 80 refs., 1 tab.

International Nuclear Information System (INIS)

A representation of tensors and spinors at a point of space-time as spin and conformally weighted functions on the unit sphere is derived. Methods for performing algebraic operations on tensors and spinors in this representation are discussed. (author).

International Nuclear Information System (INIS)

Objective: To evaluate the effect of metallic stent combined with stereotactic conformal radiotherapy (SCRT) for hilar cholangiocarcinoma. Methods: Fifty-four patients with hilar cholangiocarcinoma were analyzed, including 31 treated with stent plus stereotactic conformal radiotherapy (combined group) and 23 with metallic stent alone (control group). Results: The mean survival time of combined group was 11.1 #+-# 4.6 months, compared with 5.1 #+-# 2.8 months of the control group, giving a significant difference between the two groups (P<0.01). Conclusion: The combination of metallic stent and stereotactic conformal radiotherapy is more effective than metallic stent alone for unresectable hilar cholangiocarcinoma. (authors)

International Nuclear Information System (INIS)

The fluorescence properties of protopine and allocryptopine in aqueous and organic environments are described for the first time. The fluorescence of alkaloids and their pH-dependent interconversion to cationic forms (transannular interaction) were studied using steady-state and time-resolved fluorescence techniques. For the analysis of tricyclic base and cis/trans tetracyclic cations of the alkaloids, NMR and X-ray crystallography were used. - Highlights: ? We describe fundamental fluorescence characteristics of alkaloids protopine and allocryptopine. ? We analyzed the pH-dependent transitions and cis/trans isomerization. ? These two alkaloids can be better distinguished by their fluorescence decay characteristics. ? The fluorescence parameters are related to the NMR and crystallographic structural data.

International Nuclear Information System (INIS)

Portuguese 2000 p. 117-118 Brazil Monteiro, Elisabeth EC Tavares,

UK PubMed Central (United Kingdom)

The product-operator formalism is the most commonly used tool for describing and designing multidimensional NMR experiments. In spite of its relative simplicity and sound theoretical underpinnings,...Full Text Available

International Nuclear Information System (INIS)

... Commission, Rio de Janeiro Rio de Janeiro, RJ (Brazil) 26-27 Nov 1998 1

UK PubMed Central (United Kingdom)

Copper deficiency is associated with impaired brain development and mitochondrial dysfunction. Perinatal copper deficiency was produced in Holtzman rats. In vivo proton NMR...Full Text Available

International Nuclear Information System (INIS)

Portuguese 1999 1 p. Brazil Vilegas, Wagner UNESP, Araraquara, SP

KoreaScience (Korea)

Full Text Available

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

International Nuclear Information System (INIS)

By reformulating the usual free massless field theories in terms of twistors we get systems which are invariant under an infinite dimensional algebra. This algebra contains the two-dimensional conformal algebra and the SU(2, 2) algebra as subalgebras. It turns out that these systems, which possess the four-dimensional complex manifold structure of the twistor space, can lead to a natural generalization of the notion of two-dimensional conformal field theories to four dimensions. (orig.).

International Nuclear Information System (INIS)

Constraining the SL(3) WZW-model we construct a reduced theory which is invariant with respect to the new chiral algebra W_3"2. This symmetry is generated by the stress-energy tensor, two bosonic currents with spins 3/2 and the U(1) current. We conjecture a Kac formula that describes the highly reducible representation for this algebra. We also discuss the quantum Hamiltonian reduction for the general type of constraints that leads to the new extended conformal algebras. (orig.).

UK PubMed Central (United Kingdom)

The aim of this study is to compare the dosimetry results that are obtained by using Convolution, Superposition and Fast Superposition algorithms in Conventional Radiotherapy, Three-Dimensional Conformal...Full Text Available

International Nuclear Information System (INIS)

By using linearized conformal transformations in six dimensions, a new unified approach to bradyons (v"2< c"2) and tachyons (v"2>c"2) is suggested, the essential tool being (real and imaginary) dilatations. The usual ''Generalized Lorentz transformations'' are got, In six dimensions the quadrate form is always positive, both for bradyons and for tachyons.

UK PubMed Central (United Kingdom)

In this study, bone mineral density (BMD) of normal (CON), ovariectomized (OVX) and partially nephrectomized (NFR) rats was measured by ³¹P NMR spectroscopy; bone matrix density was...Full Text Available

UK PubMed Central (United Kingdom)

Here we report the first ¹H NMR metabolomics studies on excised lungs and bronchoalveolar lavage fluid (BALF) from mice exposed to crystalline silica. High resolution ¹H...Full Text Available

UK PubMed Central (United Kingdom)

The bioenergetic capacity of skeletal muscle in a 17-year-old patient with a severe defect in complex III of the electron transport chain has been examined by 31P NMR measurements of the molar ratio...Full Text Available

International Nuclear Information System (INIS)

Selected derivatives of cyclophosphamide (CP) metabolites were synthesized and the solution chemistry of each was studied by "3"1P nuclear magnetic resonance (NMR) spectroscopy under a standard set of reaction conditions at physiological pH (7.4) and temperature (37"0C). Complementary "2H and "1"3C NMR spectral data was obtained using isotopically ("2G and "1"3C) enriched CP metabolites. The CP derivatives were synthesized by the ozonolysis of substituted 3-butenyl phosphorodiamidates, and were isolated as analogues of either cis and trans 4-hydroperoxy-CP or aldophosphamide (AP). The relative ratios of the tautomeric species, 4-hydroxy-CP and AP, and their half-lives (T/sub 1/2/) were measured by "3"1P NMR spectroscopy. The influence of CP metabolites on perfused U-937 cells, a CP-sensitive human lymphoma, was observed by high resolution "3"1P NMR spectroscopy. In this manner, it was possible to ...

Energy Technology Data Exchange (ETDEWEB)

During their catalytic cycle, proteins involved in biological signal transduction undergo unexpectedly large conformational changes, which are at the core of their biological functioning. Until now it has been extremely difficult to obtain experimental insight into the nature of these conformational changes. Mathematical modeling and time-resolved X-ray crystallography have resulted in probable routes along which these conformational changes may take place, but so far this fundamental biological phenomenon has hardly been tackled experimentally. Here, we report on an attempt to observe structural changes in Photoactive Yellow Protein with time-resolved small-angle neutron scattering using diffractometer D22 at the high-flux reactor of the Institut Laue-Langevin, Grenoble, France.

CERN Document Server

Grating cloaks are a variation of dielectric carpet (or ground- plane) cloaks. The latter were introduced by Li and Pendry. In contrast to the numerical work involved in the quasi-conformal carpet cloak, the refractive-index profile of a conformal grating cloak follows a closed and exact analytical form. We have previously mentioned that finite-size conformal grating cloaks may exhibit better cloaking than usual finite-size carpet cloaks. In this letter, we directly visualize their performance using photorealistic ray-tracing simulations. We employ a Newtonian approach that is advantageous compared to conventional ray tracing based on Snell's law. Furthermore, we quantify the achieved cloaking quality by computing the cross-correlations of rendered images. The cross-correlations for the grating cloak are much closer to 100% (i.e., ideal) than those for the Gaussian carpet cloak.

British Library Electronic Table of Contents (United Kingdom)

Conformationally constrained analogue synthesis was undertaken to aid in pharmacophore mapping and 3D-QSAR analysis of nitrobenzylmercaptopurine riboside (NBMPR) congeners as equilibriative nucleoside transporter 1 (ENT1) inhibitors. In our previous study [J. Med. Chem. 2003, 46, 831-837], novel regioisomeric nitro-1,2,3,4-tetrahydroisoquinoline conformationally constrained analogues of NBMPR were synthesized and evaluated as ENT1 ligands. 7-NO2-1,2,3,4-Tetrahydroisoquino-2-yl purine riboside was identified as the analogue with the nitro group in the best orientation at the NBMPR binding site of ENT1. In the present study, further conformational constraining was introduced by synthesizing 5prime-O,8-cyclo derivatives. The flow cytometrically determined binding affinities indicated that the...

Energy Technology Data Exchange (ETDEWEB)

A general method for stable-isotope labeling of large proteins is introduced and applied for studies of the E. coli GroE chaperone proteins by solution NMR. In addition to enabling the residue-specific {sup 15}N-labeling of proteins on a highly deuterated background, it is also an efficient approach for uniform labeling. The method meets the requirements of high-level deuteration, minimal cross-labeling and high protein yield, which are crucial for NMR studies of structures with sizes above 150 kDa. The results obtained with the new protocol are compared to other strategies for protein labeling, and evaluated with regard to the influence of external factors on the resulting isotope labeling patterns. Applications with the GroE system show that these strategies are efficient tools for studies of structure, dynamics and intermolecular interactions in large supramolecular complexes, when combined with TROSY- and CRINEPT-based experimental ...

Energy Technology Data Exchange (ETDEWEB)

MRI diagnosis for malignant tumors are made possible by direct comparison to the results obtained by the brain and it seems possible to differentiate malignant tumors from other benign lesions. Cystic lesions, and mycotic sinusitis sometimes resemble malignant tumors in MR Image. In the present report, we investigated the relationships between the biochemical contents of cystic lesions and NMR-parameters to clarify why some inflammatory lesions appeared similar to malignant tumors in MRI. The variation of relaxation time depends upon the amount of protein in the cystic contents and the amount of glucose affects the relaxation time. We conclude that NMR-parameters are useful for the differential diagnosis of malignant tumors, cystic lesions and mycositic sinusitis by using the multiple variation analysis.

International Nuclear Information System (INIS)

The commutators of standard Virasoro generators and fields generate various representations of the centreless Virasoro algebra depending on a conformal dimension J of the field in question (J is related to the Bargmann index of SU(1,1) generated by L_m, m=0,#+-#1). We introduce the notion of q-conformal dimension for various oscillator realizations of q-deformed Virasoro (super)algebras proposed earlier. We use the field theoretical approach introduced recently in which the q-Virasoro currents L"#alpha# (z) are expressed as Schwinger-like point-split normally ordered quadratic expressions in elementary fields. We extend this approach and probe the elementary fields A(z) (the q-superstring coordinate, momentum and fermionic field) and their powers by the q-Virasoro generators L"#alpha#_m (i.e. we calculate the commutators [L"#alpha#_m,A(z)]) and show that to all of them can be assigned just the standard non-deformed ...

UK PubMed Central (United Kingdom)

SummaryIt has been well established that a single amino acid sequence can give rise to several conformationally distinct amyloid states. The extent to which amyloid structures...Full Text Available

UK PubMed Central (United Kingdom)

A combined approach based on the use of ATR-FT/IR and steady-state fluorescence spectroscopy allowed to shed light on the effects of the additive methoxypolyethylene glycol (MePEG) on the hydration,...Full Text Available

International Nuclear Information System (INIS)

We obtain a symmetry algebra for any unitary minimal model by using the representation of conformal field theories. This symmetry algebra can be interpreted as a quantum group. The generalization to non-unitary minimal models is direct. (orig.).

UK PubMed Central (United Kingdom)

We demonstrate by using low-temperature high-resolution spectroscopy that red-shifted mutants of green fluorescent protein are photo-interconverted among three conformations and are, therefore, not...Full Text Available

UK PubMed Central (United Kingdom)

Chemical reactions in living cells are under strict enzyme control and conform to a tightly regulated metabolic program. However, uncontrolled and potentially deleterious endogenous reactions occur,...Full Text Available

International Nuclear Information System (INIS)

We analyse the relation between the exchange algebra and the separation of the chiralities in classical Toda field theory. We show that there exists a conformally covariant Bloch wave basis such that the two chiralities commute. In terms of this basis we then reconstruct the periodic and local solution of Toda field theory. (orig.).

UK PubMed Central (United Kingdom)

In many radiotherapy clinics, geometric uncertainties in the delivery of 3D conformal radiation therapy and intensity modulated radiation therapy of the prostate are reduced by aligning the...Full Text Available

International Nuclear Information System (INIS)

The classification of rational conformal field theories is essentially equivalent to the classification of all possible four-point functions for the primary fields of the theories. An interesting set of parameters appearing in the latter classification is given by the number and the positions of so-called apparent singularities of the differential equations which are obeyed by the four-point functions. The subject of this paper is a detailed analysis of the role played by these parameters. In particular the restrictions imposed on them by general principles of two-dimensional conformal field theory are worked out, and the implications on the classification programme are discussed. (orig.).

DEFF Research Database (Denmark)

Locked nucleic acid (LNA) is a nucleic acid analogue containing one or more LNA nucleotide monomers with a bicyclic furanose unit locked in an RNA mimicking sugar conformation. This conformational restriction results in unprecedented hybridization affinity towards complementary single stranded RNA and thus, makes LNA uniquely suited for mimicking RNA structures and sequence specific targeting of RNA in vitro or in vivo. The focus of this paper is on LNAantisense, LNA-modified siRNA (siLNA), and detection and analysis of microRNAs by LNA-modified oligonucleotide probes.

Energy Technology Data Exchange (ETDEWEB)

Based on QCD conformal partial wave expansion to leading order conformal spin accuracy, we present the light-cone distribution amplitudes (DAs) of {sigma} and {lambda} baryons up to twist 6. It is concluded that fourteen independent DAs are needed to describe the valence three-quark states of the baryons at small transverse separations. The nonperturbative parameters relevant to the DAs are determined within the framework of QCD sum rule method. With the obtained DAs, a simple investigation on the electromagnetic form factors of these baryons are given. The magnetic moments of the baryons are estimated by fitting the magnetic form factor with the dipole formula.

Energy Technology Data Exchange (ETDEWEB)

This report covers the progress made on the title project for the project period. Four major areas of inquiry are being pursued. Advanced solid state NMR methods are being developed to assay the distribution of the various important functional groups that determine the reactivity of coals. Special attention is being paid to methods that are compatible with the very high magic angle sample spinning rates needed for operation at the high magnetic field strengths available today. Polarization inversion methods utilizing the difference in heat capacities of small groups of spins are particularly promising. Methods combining proton-proton spin diffusion with {sup 13}C CPMAS readout are being developed to determine the connectivity of functional groups in coals in a high sensitivity relay type of experiment. Additional work is aimed at delineating the role of methyl group rotation in the proton NMR relaxation behavior of coals.

UK PubMed Central (United Kingdom)

The homologous sequences observed for many calcium binding proteins such as parvalbumin, troponin C, the myosin light chains, and calmodulin has lead to the hypothesis that these proteins have homologous...Full Text Available

UK PubMed Central (United Kingdom)

Major breakthroughs have recently been reported that can help overcome two inherent drawbacks of NMR: the lack of sensitivity and the limited memory of longitudinal magnetization. Dynamic nuclear polarization...Full Text Available

UK PubMed Central (United Kingdom)

Hydrogen cyanide polymerizes readily under a variety of conditions and significant prebiotic roles have been suggested for these polymers due to the abundance of HCN in universe. However, the structures...Full Text Available

UK PubMed Central (United Kingdom)

The passage of a vascular-injected paramagnetic contrast reagent (CR) bolus through a region-of-interest affects tissue ¹H₂O relaxation and thus MR image intensity. For longitudinal...Full Text Available

UK PubMed Central (United Kingdom)

The pattern of biodegradation and the chemical changes occurring in the macromolecular fraction of domestic sludge during autothermal thermophilic aerobic digestion (ATAD) was monitored and characterised...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

The research has involved the characterization of catalyst acidity, [sup 2]D NMR studies of Bronsted acid sites, and kinetic, calorimetric, and spectroscopic studies of methylamine synthesis and related reactions over acid catalysts. Approach of this work was to explore quantitative correlations between factors that control the generation, type, strength, and catalytic properties of acid sites on zeolite catalysts. Microcalorimetry, thermogravimetric analysis, IR spectroscopy, and NMR spectroscopy have provided information about the nature and strength of acid sites in zeolites. This was vital in understanding the catalytic cycles involved in methylamine synthesis and related reactions over zeolite catalysts.

Energy Technology Data Exchange (ETDEWEB)

Synaptobrevin is a synaptic vesicle protein that has an essential role in exocytosis and forms the SNARE complex with syntaxin and SNAP-25. We have analyzed the structure of isolated synaptobrevin and its binary interaction with syntaxin using NMR spectroscopy. Our results demonstrate that isolated synaptobrevin is largely unfolded in solution. The entire SNARE motif of synaptobrevin is capable of interacting with the isolated C-terminal SNARE motif of syntaxin but only a few residues bind to the full-length cytoplasmic region of syntaxin. This result suggests an interaction between the N- and C-terminal regions of syntaxin that competes with core complex assembly.

International Nuclear Information System (INIS)

The authors have performed a preliminary design for a persistent GHz NMR magnet at 23.5 T and 1.8 K operating conditions. In this paper the authors shall address the issues of realistic conductor selection, the coil design, the magnetic and mechanical analysis of the coil, and the required field uniformity. In addition, they shall describe the GHz magnet cryostat with a practical 1.8 K J-T refrigerator system. Finally vibration isolation system and field shield design and its associated field harmonics will be analyzed.

Science.gov (United States)

We report the existence of a previously unsuspected peak in the [sup 1]H magic angle spinning spectrum of commercially available HZSM-5 samples. At 298 K, this resonance is a broad shoulder on the downfield side of the Bronsted acid signal at 4.3 ppm. Cooling the sample caused the line to narrow, and a clear peak at 6.9 ppm was visible at 123 K. This technique resulted in selective broadening of the 4.3 and 6.9 ppm resonances as a result of conflicting averaging of the [sup 1]H-[sup 27]Al dipolar coupling. We conclude that the 6.9 ppm resonance corresponds to a novel aluminum-containing site in zeolite HZSM-5 and is not an artifact due to exchange with the Bronsted site or an aluminum-rich impurity phase. A possible interpretation of these results is a second Bronsted site for the zeolite. 49 refs., 8 figs.

British Library Electronic Table of Contents (United Kingdom)

Methyl halide fluxes were measured from fine (nonwoody) litter samples at a temperate deciduous forest site in Scotland on 16 occasions over more than a year and at a coniferous forest site. The resulting mean (+-1 sd) CH3Br and CH3Cl fluxes were 4.1 +- 3.7 ng kg-1 h-1 and 0.98 +- 0.62 mg kg-1 h-1, respectively, for dry mass leaf litter and 5.7 +- 6.3 ng kg-1 h-1 and 0.47 +- 0.14 mg kg-1 h-1 for dry mass needle litter. Temporal variations of net fluxes from leaf litter were significantly greater than spatial variations suggesting seasonality in the fluxes. The mean CH3Cl/CH3Br mass ratio of fluxes was 200 (to 1 sig. fig.), an order of magnitude larger than the ratio of their estimated global turnovers. Temperate forest litter may be a moderate net source of CH3Cl globally but a negligible ...

British Library Electronic Table of Contents (United Kingdom)

One-pot multi-component condensation of benzyl, aldehydes, ammonium acetate and primary amines were used for synthesis of 2,4,5-trisubstituted and 1,2,4,5-tetrasubstituted-1H-imidazole derivatives under MW radiation using amberlyst A-15 as a catalysts. This catalyst has several advantages (simple work-up, low cost and reusability).

International Nuclear Information System (INIS)

The aim of this work was to develop several strategies and software-packages for the evaluation of in-vivo-data of the human brain, which were acquired with high-resolution 1H-MRSI at 1.5 and 3 T. Several studies involving phantoms, volunteers and patients were performed. Quality assurance studies were conducted in order to evaluate the reproducibility of the applied MR-techniques at both field strengths. A qualitative comparison-study between MRSI-data from a 1.5 T clinical MR-scanner and a 3 T research MR-scanner showed the advantages of the more advanced MRSI sequences and higher field strength (3 T). A study involving patients with primary brain tumours (gliomas) was performed in cooperation with the Department of Neurosurgery (University of Erlangen-Nuremberg). The methods developed in the course of this study, such as the integration of MRS-data into a stereotactic-system, the segmentation of metabolic maps and the correlation with ...

International Nuclear Information System (INIS)

#beta#-SiAlON was synthesized from a zeolite by NH_3 gas nitridation and its formation mechanism was investigated using X-ray diffraction and "2"9Si and "2"7Al NMR spectroscopy. It was revealed that most of the Si and Al atoms react to form #beta#-SiAlON via amorphous forms of Si-Al-O-N and O-SiAlON. Nitridation using NH_3 gas is an effective means of preventing mullite formation and promoting the introduction of nitrogen into aluminosilicate materials at lower temperatures than temperatures required by the carbothermal reduction nitridation process. Further, the NMR spectra showed that the siliceous part of the system changed into low z-value of Si_6_-_zAl_zO_zN_8_-_z (#beta#-SiAlON) and the incorporation of Al components into the #beta#-SiAlON was promoted in the later stages of the reaction. (author)

CERN Document Server

We report $^{7}$Li pulsed NMR measurements in polycrystalline and single crystal samples of the quasi one-dimensional S=1 antiferromagnet LiVGe$_2$O$_6$, whose AF transition temperature is $T_{\\text{N}}\\simeq 24.5$ K. The field ($B_0$) and temperature ($T$) ranges covered were 9-44.5 T and 1.7-300 K respectively. The measurements included NMR spectra, the spin-lattice relaxation rate ($T_1^{-1}$), and the spin-phase relaxation rate ($T_2^{-1}$), often as a function of the orientation of the field relative to the crystal axes. The spectra indicate an AF magnetic structure consistent with that obtained from neutron diffraction measurements, but with the moments aligned parallel to the c-axis. The spectra also provide the $T$-dependence of the AF order parameter and show that the transition is either second order or weakly first order. Both the spectra and the $T_1^{-1}$ data show that $B_0$ has at most a small effect on the alignment of the AF ...

Science.gov (United States)

The nature of extralattice aluminum and its effect on acidity in zeolites was studied. A series of zeolites (some commercial), dealuminated by various methods, were obtained having Si/Al ratios between 1.5 and 20. These were characterized using volumetric sorption, XRD, AA, NMR, and reaction studies. Samples dealuminated using ammonium hexafluorosilicate were found to contain little or no extralattice aluminum. In contrast, steam-dealuminated zeolites had large amounts of extralattice aluminum. In some cases a significant portion of the extralattice aluminum was unobservable by [sup 27]Al NMR, suggesting the existence of an aluminum species of low symmetry. Proton NMR indicated that all the protons were associated with the lattice aluminum atoms. Depending on the preparation history, different groups of H-Y zeolites exhibited different maxima in catalytic activity as a function of aluminum content. The maxima in catalytic ...

CERN Document Server

Over the last few years, string theory has changed profoundly. Most importantly, novel duality relations have emerged which involve gauge theories of brane excitations on one side and various closed string backgrounds on the other. In this lecture, we introduce the fundamental ingredients of modern string theory and explain how they are modeled through 2D (boundary) conformal field theory. This so-called `microscopic description' of strings and branes is an active research area with new results ranging from the classification and construction of boundary conditions to studies of 2D renormalization group flows. We shall provide an overview of such developments before concluding the lecture with an extensive outlook on some research that is motivated by current problems in string theory. This includes investigations of non-rational and non-unitary conformal field theories.

CERN Document Server

One of the salient features of human perception is its invariance under dilatation in addition to the Euclidean group, but its non-invariance under special conformal transformation. We investigate a holographic approach to the information processing in image discrimination with this feature. We claim that a strongly coupled analogue of the statistical model proposed by Bialek and Zee can be holographically realized in scale invariant but non-conformal Euclidean geometries. We identify the Bayesian probability distribution of our generalized Bialek-Zee model with the GKPW partition function of the dual gravitational system. We provide a concrete example of the geometric configuration based on a vector condensation model coupled with the Euclidean Einstein-Hilbert action. From the proposed geometry, we study sample correlation functions to compute the Bayesian probability distribution.

International Nuclear Information System (INIS)

Most surface-acoustic-wave and thin-film optical devices are made by the planar fabrication process. The exposure of the pattern in the polymer film is the first and most crucial step in ensuring desired device geometry, dimensional control, and freedom from pattern distortion. The methods of exposing the polymer film include: optical projection, conventional contact printing, conformable photomask contact printing, holographic recording, scanning electron beam lithography, projection electron lithography, and x-ray lithography. In this paper scanning electron beam lithography, conformable photomask contact printing, holographic recording, and x-ray lithography are discussed. In the last section, ion beam etching of relief structures is discussed.

Energy Technology Data Exchange (ETDEWEB)

New technologies are needed to reduce the current high rate of well abandonment. Improved sweep efficiency, reservoir conformance, and permeability modification can have a significant impact on oil recovery processes. Microorganisms can be used to selectively plug high-permeability zones to improve sweep efficiency and impart conformance control. Studies of a promising microbial system for polymer production were conducted to evaluate reservoir conditions in which this system would be effective. Factors which can affect microbial growth and polymer production include salinity, pH, temperature, divalent ions, presence of residual oil, and rock matrix. Flask tests and coreflooding experiments were conducted to optimize and evaluate the effectiveness of this system. Nuclear magnetic resonance imaging (NMRI) was used to visualize microbial polymer production in porous media. Changes in fluid distribution within the pore system of the core were ...

International Nuclear Information System (INIS)

Effects of #gamma#-irradiation on synthetic polymers and paper used as packaging materials for irradiated food have been studied by NMR. Polystyrene, polybutadiene and some copolymers were studied before and after the #gamma#-irradiation treatment and in the presence or absence of antioxidants and stabilisers. In the absence of additives, the effect of #gamma#-irradiation on polystyrene is negligible even irradiating at high doses. In turn, the role of antioxidants and stabilisers is crucial in polybutadiene and butadiene-containing copolymers. Wood pulp paper was also studied by NMR. Preliminary measurements on #gamma#-irradiated wood pulp sheets show a shortening in the T_2 relaxation time component due to the bound water, i.e. some of the bound water is lost. (author)

International Nuclear Information System (INIS)

The purpose of this work is the elucidation of the f"n electronic structure of neutral mono base adducts derived from tris(#eta#"5-cyclopentadienyl)-lanthanide(III) (Cp_2Ln). The available data on related compounds like bis adducts and anionic mono adducts of the same moiety was also analyzed. The first aim was to derive the experimental crystal field splitting pattern from optical, magnetooptical and magnetochemical measurements and to reproduce it using an empirical Hamiltonian operator. The eigenvalues and eigenvectors obtained in this manner were used for a quantitative interpretation of the magnetochemical, EPR- and NMR-spectroscopic properties. For the latter subject it was necessary to develop an own procedure for the NMR analysis of paramagnetic compounds. This method is based on factor analysis and as demonstrated in the second part of this work, is clearly superior to all previous procedures. (orig.).

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It is the intention of this paper to point to some of the problems due to molecular motion and to suggest a few solutions to those problems. A few examples will be presented of model systems which demonstrate the effects of motion on the NMR spectroscopy and a very qualitative example of severe spectral distortion in fulvic acids will be shown. In the following discussions we will use concepts derived from the oft repeated thermodynamic picture shown in figure 1. When dealing with a homogeneous, pure compound this picture is sufficient but in a heterogeneous mixture, it is likely that there will be different compounds and different domains all with slightly different versions of figure 1 with poor thermodynamic contact between them. Thus optimal conditions for cross polarization in one domain may be totally inappropriate for another. 59 refs., 10 figs.

Science.gov (United States)

One of the stiffest challenges in structural studies of proteins using NMR is the assignment of sidechain resonances. Typically, a panel of lengthy 3D experiments are acquired in order to establish connectivities and resolve ambiguities due to overlap. We demonstrate that these experiments can be replaced by a single 4D experiment that is time-efficient, yields excellent resolution, and captures unique carbon-proton connectivity information. The approach is made practical by the use of non-uniform sampling in the three indirect time dimensions and maximum entropy reconstruction of the corresponding 3D frequency spectrum. This 4D method will facilitate automated resonance assignment procedures and it should be particularly beneficial for increasing throughput in NMR-based structural genomics initiatives.

International Nuclear Information System (INIS)

The /sup 40/Ca(p,n)/sup 40/Sc reaction was studied at 134 MeV. Neutron energy spectra were measured by the time-of-flight technique with resolutions of 220 keV at angles from 0"0 to 41"0 and 415 keV out to 62"0. The 2"-,3"-,4"-,5"- band of states based on the (f/sub 7/2/,d/sub 3/2//sup -1/) 1p1h structure was observed at low excitation energies, in good agreement with known analog states in /sup 40/Ca and /sup 40/K. The shapes of the cross-section and analyzing-power angular distributions are in good agreement with distorted-wave impulse-approximation calculations using simple 1p1h (Tamm-Dancoff approximation) shell-model wave functions. A relatively strong transition to a state at E/sub x/ = 2.3 MeV with L = 3 is identified tentatively as a 4"- state with the predominant 1p1h structure (1f/sub 7/2/,2s/sub 1/2//sup -1/).

British Library Electronic Table of Contents (United Kingdom)

Abstract Surface modification of topography and chemistry in order to achieve a specific water contact angle (CA) has been explored by using a novel combinatorial screening platform. The screening arrays consisted of 507 distinct combinations of micro-topographies and chemical compositions. By performing chemical modifications with 1H, 1H, 2H, 2H perfluoroethyltriethoxy-silane (PFS) and n-octadecyltriethoxysilane (ODS) on standard silicon wafers it was possible to include both superhydrophobic and very hydrophilic pad arrays in the same screening platform. Surfaces modified with PFS were more hydrophobic than surfaces modified with ODS, while the unmodified silicon surfaces were hydrophilic. For the PFS modified surfaces the largest CAs were achieved with a small pillar size of X-=-1-m and...

UK PubMed Central (United Kingdom)

We report a pH-dependent conformational transition in short, defined homopolymeric deoxyadenosines (dA₁₅) from a single helical structure with stacked nucleobases at neutral pH to a double-helical,...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundSelection of hepatitis B virus (HBV) by host immunity has been suggested to give rise to variants with amino acid substitutions at or around the 'a' determinant...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

The possibility of having inflation in a renormalizable cosmological model is investigated. The cosmic no-hair conjecture is proved to hold for all Bianchi types except Bianchi type IX. By the use of a conformal transformation on the metric we show that these models are equivalent to the ones described by the Einstein-Hilbert action for gravity minimally coupled to a set of scalar fields with inflationary potentials. Henceforth, we prove that inflationary solutions behave as attractors in solution space, making it a natural event in the evolution of such models.

Energy Technology Data Exchange (ETDEWEB)

This document describes measurements of the directional spectral emittance of four ceramic mold materials. The work was performed with the samples at {approximately} 900{degree}C in a vacuum vessel pumped to {approximately}3 {times} 10{sup {minus}6}Torr. Results conform to expectations derived from prior work done with similar samples.

International Nuclear Information System (INIS)

Several examples of the 14-membered, para-bridged ring system of the cyclopeptide alkaloids have been synthesized via an active ester cyclization. The yield of monomeric cyclopeptide varied from 1 to 33% and was affected by the amino acid substitution pattern and amide conformation of the linear peptide precursors. Both the synthetic models and a naturally occurring cyclopeptide alkaloid, ceanothine B, bind monovalent (Li"+) and divalent (Ca"2"+, Mg"2"+) cations. 4 figures, 1 table.

International Nuclear Information System (INIS)

We construct a field theoretic representation of the universal W-algebra proposed by Pope, Romans and Shen, using a free complex boson in two dimensions. The resulting symmetry algebra is generated by conformal fields with spin 2, 3, 4, ... and has central charge c=2. Highest-weight representations are also given in terms of vertex operators. Furthermore, we discuss the relation of this representation to the theory of Z_#infinity# parafermions. (orig.).

UK PubMed Central (United Kingdom)

Motor proteins couple steps in ATP binding and hydrolysis to conformational switching both in and remote from the active site. In our kinesin·AMPPPNP crystal structure, closure of the active...Full Text Available

British Library Electronic Table of Contents (United Kingdom)

The heterogeneous solid catalyst, mercaptopropylsilica (MPS), has been prepared by a modified procedure in water and its structure confirmed by solid state carbon-13 CP-MAS NMR spectrum. This catalyst has been efficiently utilized for the synthesis of a wide variety of tri-, tetrasubstituted imidazoles and their bis-analogues at room temperature. The protocol was further explored for the synthesis of the drug trifenagrel.

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The wavefunction of a particle extends into the classically forbidden barrier region of the potential energy surface. The consequence of this partial delocalisation is the phenomenon of quantum tunnelling, an effect which enables a particle to penetrate a potential barrier of magnitude greater than the energy of the particle. The tunnelling probability is an exponential function of the particle mass. The effect is therefore an important contribution to the behaviour of light atoms, in particular the proton. The hydrogen bond has long been appreciated to be an essential component of many biological and chemical systems, and the proton transfer reaction in the hydrogen bond is fundamental to many of these processes. The proton behaviour in the hydrogen bonds of benzoic acid, acetylacetone and calix-4-arene has been studied. A variety of techniques, both experimental and computational, were adopted for the study of the three hydrogen bonded systems. The complementary spectroscopic ...

International Nuclear Information System (INIS)

The marked difference between the intra- and extracellular "3"1P NMR chemical shifts of various phosphoryl compounds when added to a red cell suspension may be largely understood in terms of the effects of hemoglobin on the "3"1P NMR chemical shifts. The presence of [oxy- or (carbonmonoxy)-] hemoglobin inside the red cell causes the bulk magnetic susceptibility of the cell cytoplasm to be significantly less than that of the external solution. This difference is sufficient to account for the difference in the intra- and extracellular chemical shifts of the two phosphate esters trimethyl phosphate and triethyl phosphate. However, in the case of the compounds dimethyl methylphosphonate, diethyl methylphosphonate, and trimethylphosphine oxide as well as the hypophosphite, phenylphosphinate, and diphenylphosphinate ions, hemoglobin exerts an additional, much larger, effect, causing the "3"1P NMR resonances to shift to lower ...

Energy Technology Data Exchange (ETDEWEB)

Analysis of published NMR relaxation data of /sup 6/Li and /sup 7/Li in Li/sub 3/N leads to a unique model fo Li/sup +/ hopping along the c-axis. It is one in which an ion goes directly from one Li(1) plane to another Li(1) plane by passing through the intermediate Li(2) plane.

International Nuclear Information System (INIS)

The susceptibility of solid "3He is deduced from multiple echoes observed in pulsed NMR experiments. It follows a Curie Weiss law at high temperature, increases faster than this law below 5 mK and drops abruptly around 1 mK. (Auth.).

UK PubMed Central (United Kingdom)

A nonperturbing 13C nuclear magnetic resonance (NMR) method was used to monitor the equilibrium distribution of carboxyl 13C-enriched fatty acids (FA) between distinct binding sites on human serum albumin,...Full Text Available

International Nuclear Information System (INIS)

For the intermetallic system CaCdsub(1-x)Tlsub(x), 0 <= x <= 1, the Knight shift Ksub(s) of the Cd-NMR and the Tl-NMR were calculated as a function of x, Ksub(s) = Ksub(s)(x). The theoretical investigations were performed on the basis of relativistic augmented-plane-wave (RAPW) band-structure calculations for the boundary phases CaCd and CaTl respectively, and by using the rigid band model for the ternary phases. The density of states and the matrix elements of the relativistic hyperfine operator for electron states at the Fermi surface were calculated in detail. The obtained values were compared with nonrelativistic calculations. The effect of using different exchange potentials was studied for Ksub(s)(Tl). For the Cd-NMR the relativistic effects enhance the nonrelativistic results by a factor of about 1.4. The theoretical value for the Knight shift is smaller than the experimental one by a factor of 1.13. The band ...

UK PubMed Central (United Kingdom)

Autophagy is a regulated catabolic process triggered in cells deprived of nutrients or growth factors that govern nutrient uptake. Here we report that autophagy is induced by cetuximab, a therapeutic...Full Text Available

International Nuclear Information System (INIS)

Lead-203 [52.1 h, 279 (80.1%) KeV] has been recognized as a potentially useful tracer for tumor specific radiopharmaceuticals due to its favorable nuclear and chemical properties. This paper reports the cyclotron production of lead-203 and the labelling of monoclonal antibody B72.3, conjugated with 2-(p-isothiocyanatobenzyl)DOTA, with lead-203 in 30% yield. In vivo biodistribution and stability studies in mice are being conducted.

British Library Electronic Table of Contents (United Kingdom)

A novel, one-pot, multicomponent synthesis of 4-arylidene-3-methyl-1-(4-arylthiazol-2-yl)-1H-pyrazol-5(4H)-ones is described using phenacyl bromides, thiosemicarbazide, ethylacetoacetate, and aryl aldehydes. This synthesis involves simultaneous formation of two heterocycles like thiazole and pyrazolone along with condensation of active methylene group by aldehydes via Knoevenagel reaction. The methodology is mild, efficient, and high yielding. GRAPHICAL ABSTRACT[image omitted

CERN Document Server

A complete macromolecule modeling package must be able to solve the simplest structure prediction problems. Despite recent successes in high resolution structure modeling and design, the Rosetta software suite fares poorly on deceptively small protein and RNA puzzles, some as small as four residues. To illustrate these problems, this manuscript presents extensive Rosetta results for four well-defined test cases: the 20-residue mini-protein Trp cage, an even smaller disulfide-stabilized conotoxin, the reactive loop of a serine protease inhibitor, and a UUCG RNA tetraloop. In contrast to previous Rosetta studies, several lines of evidence indicate that conformational sampling is not the major bottleneck in modeling these small systems. Instead, approximations and omissions in the Rosetta all-atom energy function currently preclude discriminating experimentally observed conformations from de novo models at atomic resolution. These molecular ...

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Hydrolysis of olive oil by Chromobacterium viscosum lipase was studied in a reverse micellar system of a anionic surfactant Aerosol OT (AOT) and isooctane. Different methods of solubilization of the micellar system afford specific dependence of enzymatic activity of the lipase on the water content in the micelles. In an injection method, water content is controlled by the amount of injected water, which determines the micelle size and hydrophobicity of the micelle without salt addition and changes reversibly the conformation of lipase corresponding to the change of lipase activity. The activity reaches the maximum at a water content (water/AOT)of 7. In a phase transfer method, water content is determined by salt concentration in the aqueous phase in contact with micelles and the water content corresponding to the maximum activity is 12 to 13, below which the activity decrese drastically. Addition of taurodeoxycholic acid to the AOT micelles suppresses the ...

International Nuclear Information System (INIS)

We performed density functional calculations to examine the effects of solvation, hydrogen bonding, backbone conformation, and the side chain on 15N chemical shielding in proteins. We used N-methylacetamide (NMA) and N-formyl-alanyl-X (with X being one of the 19 naturally occurring amino acids excluding proline) as model systems. In addition, calculations were performed for selected fragments from protein GB3. The conducting polarizable continuum model was employed to include the effect of solvent in the density functional calculations. Our calculations for NMA show that the augmentation of the polarizable continuum model with the explicit water molecules in the first solvation shell has a significant influence on isotropic 15N chemical shift but not as much on the chemical shift anisotropy. The difference in the isotropic chemical shift between the standard ?-sheet and ?-helical conformations ranges from 0.8 to 6.2 ppm depending on the residue ...

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This Maintenance Implementation Plan has been developed for maintenance functions associated with the Waste Sampling and Characterization Facility (WSCF). This plan is developed from the guidelines presented by Department of Energy (DOE) Order 4330.4A, Maintenance Management Program (DOE 1990), Chapter II. The objective of this plan is to provide baseline information for establishing and identifying WHC conformance programs and policies applicable to implementation of DOE order 4330.4A guidelines. In addition, this maintenance plan identifies the actions necessary to develop a cost-effective and efficient maintenance program at WSCF.

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A generalized integral representation involving two types of charges is explored to construct correlation functions on the plane for c = 1 - 6/(m(m + 1)) < 1 discrete unitary Virasoro series. The various local operator product algebras emerging contain integer, or half-integer, spin fields along with scalar fields. The examples also include a generalization for arbitrary m of the Z/sub 2/sup -// statistics of the Ising model order-disorder fields.

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A study is reported of the use of three types of fly ash as a raw material in the production of a potassium silicate fertilizer. The results of high-temperature X-ray diffraction, calcination tests and chemical analyses indicate that a potassium silicate fertilizer conforming with fertilizer specifications can be produced by appropriate regulation of calcining temperature and the amounts of Fe/sub 2/0/sub 3/, Al/sub 2/O/sub 3/, MgO and CaO added. The results of tests of fertilizers incorporating red mud are also reported.

CERN Document Server

We develop a framework based on microeconomic theory from which the ideal gas like market models can be addressed. A kinetic exchange model based on that framework is proposed and its distributional features have been studied by considering its moments. Next, we derive the moments of the CC model (Eur. Phys. J. B 17 (2000) 167) as well. Some precise solutions are obtained which conform with the solutions obtained earlier. Finally, an output market is introduced with global price determination in the model with some necessary modifications.

International Nuclear Information System (INIS)

We discuss various superstring effective actions and, in particular, their common sector which leads to the so-called pre-big-bang cosmology (cosmology in a weak coupling limit of heterotic superstring theory. Using the conformal relationship between these two theories we present Kasner asymptotic solutions of Bianchi type IX geometries within these theories and make predictions about possible emergence of chaos. Finally, we present a possible method of generating Horava-Witten cosmological solutions out of the well-known general relativistic or pre-big-bang solutions.

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The authors investigated phase equilibria in the system carbon dioxide-hexametapol. Vacuum-distilled solvent of ''pure'' grade was used. The solubility of CO/sub 2/ in hexametapol under pressures at various temperatures and the temperature dependence of the Henry's law coefficient is show. It is concluded that the solubility of carbon dioxide in hexametapol in the temperature and pressure ranges corresponding to the operating conditions of industrial equipment for removing CO/sub 2/ from gases conforms to the Krichevskii-II'inskaya equation. The experimental data can be used for equipment design.

Energy Technology Data Exchange (ETDEWEB)

The digital AVR must have the level of redundancy and control functions that conform to the configuration of the excitation control system and to the importance of a particular generator for the user. The digital AVR is not simply a digital version of the analog AVR, but can realize sophisticated control functions that were difficult to achieve with analog circuits, thus making it possible to enhance the stability of power system by PSS (power system stabilizer). This paper describes the test results of the digital AVRs applied to power plants, their system configuration and functions, as well as the outline of an auto-tuning PSS or AT-PSS planned to be incorporated in the digital AVR in the future.

International Nuclear Information System (INIS)

A computer-assisted rotation and stationary conformation radiotherapy system with overrunning multileaf collimators has been developed. This system can produce any shape of target volume, including a number of target areas outside the axis of the rotation, regardless of the location of the axis at 360"0 rotation irradiation. In addition, by changing the dose rate and deleting a partial region within a field, multiple stationary irradiation can produce more homogeneous target volumes - thus avoiding excessive irradiation to critical organs - than the rotation technique. (orig.).

British Library Electronic Table of Contents (United Kingdom)

The adsorption of benzyl alcohol and 1-phenylethanol on graphitized thermal carbon black at 300 K is investigated. Thermodynamic characteristics of the adsorption of conformers stable in the gas phase and in the adsorbed state are determined by a molecular statistics method. The geometry of the molecules is optimized using the MP2 and B3LYP methods with a 6-311++G(d,p) basis set. Using the PBE0/6-31G(d) method, it is established that, in the adsorption of benzyl alcohol, two types of interactions, CH?O and OH??GTCB, occur. It is shown that, in 1-phenylethanol, intramolecular interactions are maintained.

International Nuclear Information System (INIS)

The author describes the purpose, classification and main process of acceptance test of full scope simulator of Daya Bay Nuclear Power Plant, including the correction of non-conformance items which are discovered during the performance of acceptance tests. The results of the acceptance tests show that the model accepted by the full scope simulator of Daya Bay Nuclear Power Plant is fully able to cope with the simulation of normal transients and incidental transients and the performance of the simulator indeed compiled with the technical specifications which are defined n the relevant contracts.

International Nuclear Information System (INIS)

The pozzolanic behaviour of compound-activated red mud-coal gangue has been investigated through TG, DTA, XRD, FTIR and 27Al MAS NMR. From viewpoint of reaction kinetics, it is found that the pozzolanic reaction mechanism of the compound-activated red mud-coal gangue - lime system is clearly consistent with diffusion control up to 14 days, and the reaction rate constant calculated from Jander equation decreases with the increase of CaO addition in the system. The hydration products formed in the red mud-coal gangue - lime systems at ambient temperature are essentially aluminous C-S-H and Ca3Al2O6.xH2O. From TG analysis results, it is thought that the high amount of Ca(OH)2 in the pastes of studied system is not conducive to the continual increase of non-evaporable water content of the hydration products. Of particular interest, 27Al MAS NMR proved to be an effective technique to obtain valuable information of Al[4] in C-S-H and Al[6] in ...

International Nuclear Information System (INIS)

Results of our systematic NMR study in high T_c cuprates are reviewed. The antiferromagnetic spin fluctuations (AFSF) decrease in the order of La_1_._8_5Sr_0_._1_5CuO_4. YBa_2Cu_3O_7 and Tl_2Ba_2CuO_6_+_y. 1/T_1 of "6"3Cu in the CuO_2 plane in the normal state follows essentially a Curie-Weiss law at high temperature and T_1T = const. law at low temperature. The temperature dependence of 1/T_1 and the Knight shift together with their impurity effect in the superconducting state strongly suggest d-wave pairing implying the AFSF to be responsible for the occurrence of superconductivity. From the NQR frequency measurement the density of Cu 3d and O 2p holes decreases and increases, respectively, in the order of La, Y and Tl compounds, which is consistent with the change of AFSF. The relation between T_c and #nu#_Q, and their pressure dependence suggest that there exists and optimum value of the ratio of Cu 3d and O 2p hole density to give a maximum in T_c. (orig.).

Energy Technology Data Exchange (ETDEWEB)

The available experimental data on the specific heat, magnetic susceptibility, magnetization, valence, NMR Knight shift and relaxation rate, and the quadrupolar moment of YbPd{sub 2}Si{sub 2} are examined within the framework of the single-ion Anderson model. Such an analysis has previously given excellent agreement between theory and experiment for numerous other light heavy-fermion compounds, where crystalline fields do not play a dominant role. For YbPd{sub 2}Si{sub 2}, substantial crystalline-field splittings make difficult a quantitative comparison with existing exact solutions of the Anderson model. Inconsistencies with the interpretation that a nearly degenerate ground quadruplet determines the low-temperature thermodynamics are pointed out. It is concluded that at least three of the four Kramers doublets participate in the low-{ital T} properties. These three doublets should have a splitting of the order of the Kondo temperature, i.e., about 100 K. A simple ...

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Monoclonal antibodies (MAbs) 19-9 and 73-3 specific for human colon adenocarcinoma were labelled with a high number of gadolinium atoms. Twenty five DTPA were chelated per MAb, with only slight loss of immunoreactivity. The NMR contrast agent Gd-25 DTPA-MAb 19-9 or 73-3 ((Gd) 17 mumole/kg, (MAb) 60 microM) was injected into nude mice bearing human colon adenocarcinoma (SW948). Tumors were removed 24 hr after injection and T1 was measured in vitro. T1 relaxation time varied according to MAb specificity against tumour targets; T1 decreased 20% for MAb 19-9 and MAb 73-3 with SW948 tumor. Imaging was performed with this model. Very good contrast was obtained 24 hr after Gd-25 DTPA-MAb injection.

International Nuclear Information System (INIS)

The effect of the external pH on the intracellular pH in mung bean (Vigna mungo (L.) Hepper) root-tip cells was investigated with the "3"1P nuclear magnetic resonance (NMR) method. The "3"1P NMR spectra showed three peaks caused by cytoplasmic G-6-P, cytoplasmic Psub(i) and vacuolar Psub(i). The cytoplasmic and vacuolar pHs could be determined by comparing the Psub(i) chemical shifts with the titration curve. When the external pH was changed over a range from pH 3 to 10, the cytoplasmic pH showed smaller changes than the vacuolar pH, suggesting that the former is regulated more strictly than the latter. The H"+-ATPase inhibitor, DCCD, caused the breakdown of the mechanism that regulates the intracellular pH. H"+-ATPase appears to have an important part in the regulation of the intracellular pH. (author).

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Solid-state nuclear magnetic resonance (NMR) has been used to explore the nanometer-scale structure of Nafion, the widely used fuel cell membrane, and its composites. We have shown that solid-state NMR can characterize chemical structure and composition, domain size and morphology, internuclear distances, molecular dynamics, etc. The newly-developed water channel model of Nafion has been confirmed, and important characteristic length-scales established. Nafion-based organic and inorganic composites with special properties have also been characterized and their structures elucidated. The morphology of Nafion varies with hydration level, and is reflected in the changes in surface-to-volume (S/V) ratio of the polymer obtained by small-angle X-ray scattering (SAXS). The S/V ratios of different Nafion models have been evaluated numerically. It has been found that only the water channel model gives the measured S/V ratios in the normal hydration ...

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The first preparation and characterization of the platinum (II) complexes containing five phosphorus ligands are reported herein. The complexes are represented by the formulae (Pt(PP/sub 3/)(P(OR)/sub 3/)Cl/sub 2/, where R = Me or Et, and (Pt(PP/sub 3/)(PEt/sub 3/))Cl/sub 2/. The /sup 31/P spectra of the complexes are presented. 10 references, 2 tables.

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Our major goal of our work has been to develop and use NMR techniques to study how methanogenic archaebacteria deal with osmotic stress with the hope of providing insights into increasing the salt tolerance of other cells. The project has three main sections: (i) in vivo studies of methanogens; (ii) use of {sup l3}C- and {sup l5}N- labeled potential precursors and in vitro analyses of specific label uptake for elucidation of osmolyte dynamics and biosynthetic pathways of osmolytes in these organisms, and isolation of key biosynthetic enzymes; and (iii) collaborative studies on identification of organic solutes in other methanogens.

Energy Technology Data Exchange (ETDEWEB)

Zeolite Y is the active component of most commercial cracking catalysts. Interaction of H[sub 3]PO[sub 4] with extraframework aluminum of ultra-stable zeolite (USY) leads to the formation of different types of aluminum phosphates, while there is no indication of the formation of SAPO zeotype structures. The total acidity of USY slightly decreases upon the H[sub 3]PO[sub 4] treatment, while the maximum in the distribution of acid strength is shifted to milder acidities. Dealumination of the zeolite and creation of POH sites associated with AIPO[sub 4] are responsible for the modifications observed. 37 refs., 8 figs., 3 tabs.

International Nuclear Information System (INIS)

"1"7"5Ta and "1"7"7Ta nuclei as dilute impurities in Fe were oriented at low temperatures. Using the technique of NMR/ON the magnetic moments have been measured: "+#mu#("1"7"5Ta, 7/2"+,"+=2.270(45) #mu# sub(N) and "+#mu#("1"7"5Ta, 7/2"+)"+=2.250(45) #mu# sub(N). These values are discussed in the framework of the rotational model. (author).

Science.gov (United States)

We have designed a new nucleobase, benzodeazaadenine (BDA) that has a stronger charge transport ability than guanine and is not destroyed during charge transport process. By incorporating this new nucleobase into DNA, we demonstrated a protocol for real DNA nano-wire that is far superior to natural DNA. We also demonstrated that the selectivity for the interaction of Mn(II) ion with guanine N7 in G runs is a HOMO-controlled process, and as a consequence, the selectivity for G-metal ion interactions obtained by 15N-NMR studies would directly reflect the HOMO distribution of G-containing sequences in B-DNA. PMID:12903077

International Nuclear Information System (INIS)

This paper describes the chemical constituents isolated from aerial parts of the plant Galianthe brasiliensis. From a methanol extract, the iridoid glycosides asperuloside, deacetylasperuloside, mixture of Z- and E-6-O-p-coumaroylscandoside methyl ester, the triterpene ursolic acid and the steroids stigmasterol, campesterol, b-sitosterol and 3-O-b-glucopyranosyl sitosterol were isolated. The structures of the natural products were identified on the basis of spectral data, including 2D NMR experiments. The antiproliferative properties of the crude methanolic extract were investigated against a series of nine human cancer cell lines. (author)

International Nuclear Information System (INIS)

The oxygen vacancies distribution in the rigid lattice and the thermally activated motion of oxygen atoms are studied in La1-xSrxGa1-xMgxO3-x (x=0.00; 0.05; 0.10; 0.15 and 0.20) compounds. For that 71Ga, 25Mg and 17O NMR was performed from 100 K up to 670 K, and ion conductivity measurements were carried out up to 1273 K. The comparison of the electric field gradients at the Ga- and Mg-sites evidences that oxygen vacancies appear exclusively near gallium cations as a species trapped below room temperature in local clusters, GaO5/2-#square#-GaO5/2. These clusters decay at higher temperature into mobile constituents of the structural octahedra Ga(O5/6#square#1/6)6/2. At the same time, the nearest octahedral oxygen environment of magnesium cations persists at different doping levels. The case of two adjacent vacant anion sites is found highly unlikely within the studied doping range. The thermally activated oxygen motion starts to develop above room temperature as is ...

British Library Electronic Table of Contents (United Kingdom)

The corrosion inhibition of C38 steel in molar HCl by N,N-bis[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]buthylamine (P1) and 5-{N,N-bis[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl] amino} pentanol (P2) has been investigated at 308?K using electrochemical and weight loss measurements. Measurements show that these compounds act as good inhibitors without changing the mechanism of the corrosion process. Moreover, the inhibiting efficiency increases with the increase in concentration of the studied inhibitors. Compound P2 showed better protection properties even at relatively higher temperatures when compared to P1. The associated activation corrosion and free adsorption energies have been determined. P1 and P2 are adsorbed on the C38 steel surface according to a Langmuir isotherm adsorption model.

Energy Technology Data Exchange (ETDEWEB)

The present invention provides a compound of the formula (Cat).sup.+.sub.z[M.sup.++(5-nitro-1H-tetrazolato-N2).sup.-.sub.x(H.sub.2- O).sub.y] where x is 3 or 4, y is 2 or 3, x+y is 6, z is 1 or 2, and M.sup.++ is selected from the group consisting of iron, cobalt, nickel, copper, zinc, chromium, and manganese, and (Cat).sup.+ is selected from the group consisting of ammonium, sodium, potassium, rubidium and cesium. A method of preparing the compound of that formula is also disclosed.

Energy Technology Data Exchange (ETDEWEB)

In the reaction sup(nat)Ag + /sup 40/Ar (285 MeV) there have been measured the energy spectra of the isotopes of elements from H to Cl at an emission angle of 40/sup 0/, the energy spectra and angular distributions of /sup 1/H, /sup 2/H, /sup 3/H, and /sup 4/He, and the angular distributions of Li, Be, B, and C. The contribution from multinucleon transfer reactions to the formation of light charged particles is discussed.

CERN Document Server

We review an analysis of a consistent renormalization of the top and bottom quark/squark sector of the MSSM with complex parameters (cMSSM). Various renormalization schemes are defined, analyzed analytically and tested numerically in the decays Stop_2 -> Sbottom_i H^+/W^+ (i = 1,2). No scheme is found that produces numerically acceptable results over all the cMSSM parameter space, where problems occur mostly already for real parameters. Some numerical examples for Gamma(Stop_2 -> Sbottom_1 H^+) in our preferred scheme, "m_b, A_b DRbar" are shown.

Energy Technology Data Exchange (ETDEWEB)

The performance of a solar chemical heat pipe was studied using CO{sub 2}reforming of methane as the endothermic reaction. A directly heated vertical reactor, packed with a rhodium catalyst was used. The solar tests were carried out in the Schaeffer solar furnace of the Weizmann Institute of Science. The power absorbed was up to 6.3 KW, the maximal flow rates of the gases reached 11,000 1/h, and the methane conversions reached 85%. A computer model was developed to simulate the process. Agreement of the calculations with the experimental results was quite satisfactory.

Energy Technology Data Exchange (ETDEWEB)

We labelled Lipiodol with yttrium-90 and analysed the biodistribution in rats after intrahepatic arterial injection. An RP-18 column was used to separate {sup 90}Y from strontium-90. {sup 90}Y was retained on the column, which had been pretreated with yttrium-selective extraction reagent, di(2-ethylhexyl) phosphate, while {sup 90}Sr was washed out. A hexadentate nitrogen-donor chelating ligand N,N,N`,N`-tetrakis(2-benzymidazolylmethyl)-1,2-ethanediamine (EDTB) was synthesized by condensation of 1,2-benzenediamine and ethylene diamine tetra-acetic acid (EDTA). Lipiodol was covalently conjugated with EDTB. The final product was obtained by eluting the retained {sup 90}Y from the RP-18 column with EDTB-Lipiodol. Sixteen male rats (Sprague-Dawley) were sacrificed at 1 h, 24 h, 48 h and 72 h (four rats at each time) after injection of approximately 0.1 mCi {sup 90}Y-Lipiodol via the hepatic artery. Samples of liver, spleen, muscle, lung, kidney, ...

International Nuclear Information System (INIS)

We have previously shown that avian reovirus (ARV) #sigma#A and #sigma#NS proteins possess dsRNA and ssRNA binding activity and suggested that there are two epitopes on #sigma#A (I and II) and three epitopes (A, B, and C) on #sigma#NS. To further define the location of epitopes on #sigma#A and #sigma#NS proteins and to further elucidate the biological functions of these epitopes by using monoclonal antibodies (MAbs) 62, 1F9, H1E1, and 4A123 against the ARV S1133 strain, the full-length and deletion fragments of S2 and S4 genes of ARV generated by polymerase chain reaction (PCR) were cloned into pET32 expression vectors and the fusion proteins were overexpressed in Escherichia coli BL21 strain. Epitope mapping using MAbs and E. coli-expressed deletion fragments of #sigma#A and #sigma#NS of the ARV S1133 strain, synthetic peptides, and the cross reactivity of MAbs to heterologous ARV strains demonstrated that epitope II on #sigma#A was located at amino acid residues ...

International Nuclear Information System (INIS)

We prove rigorously that the structure constants of the leading (highest spin) linear terms in the commutation relations of the conformal chiral operator algebra W_#infinity# are identical to those of the Diff_0"+ R"2 algebra generated by area preserving diffeomorphisms of the plane. Moreover, all quadratic terms of the W_N algebra are found to be absent in the limit N#->##infinity#. In particular we show that W_#infinity# is a central extension of Diff_0"+ R"2 with non-trivial cocycles appearing only in the commutation relations of its Virasoro subalgebra. We also propose a representation of W_#infinity# in terms of a single scalar field in 2+1 dimensions and discuss its significance in the context of quantum field theory. (orig.).

International Nuclear Information System (INIS)

We obtain conformal invariant topological field theories with N = 2 supersymmetry by twisting Sevrin, Troost and Van Proeyen's SU(2) x SU(2) x U(1) extended N = 4 superconformal field theories. We expect that the number of physical states is finite although the original N = 4 theories have continuous spectra. It is shown that the number of physical states is actually finite when the central charge c < 6 in the corresponding N = 4 theories. The physical states inherit the structure of the chiral ring in N = 2 superconformal minimal series which is obtained by the reduction from N = 4 theories. We also show that the algebra contains the topological N = 4 superconformal algebra as subalgebra. Therefore a closed set of a finite number of physical states in the topological N = 1 superconformal algebra can also be obtained. (orig.).

Energy Technology Data Exchange (ETDEWEB)

This is the second in a series of papers devoted to open string field theory in two dimensions. In this paper we aim to clarify the origin and the role of discrete physical states in the theory. To this end, we study interactions of discrete states and generic tachyons. In particular, we discuss at length four point amplitudes. We show that the behavior of the correlation functions is governed by the number of generic tachyons involved and values of the kinematic invariants [ital s], [ital t], and [ital u]. The divergence of certain classes of correlators is shown to be the consequence of the fact that certain kinematic invariants are nonpositive integers in that case. Explicit examples are included. We check our results by the standard conformal technique.

International Nuclear Information System (INIS)

The incidence of hilar cholangiocarcinoma is very rare worldwide. Radical resection is the only prognostic factor for long survival in patients with hilar cholangiocarcinoma. Postoperative radiation therapy can improve local control and survival rates for patients with palliative resection, but it remains controversial in patients with radical resection. Biliary drainage can effectively release bile duct obstruction for the majority of patients with locally advanced disease, and may even prolong survival when combined with radiation therapy. Radiation therapy includes extrernal beam therapy alone, external beam therapy with intraluminal brachytheapy and new radiation technique, such as three dimentional conformal therapy and intensity modulated radiation therapy. The propective randomized clinical study is needed for further investigation in the role of combined modality therapy especially for hilar cholangiocarcinoma. (authors)

CERN Document Server

The ubiquitous ADE classification has induced many proposals of often mysterious correspondences both in mathematics and physics. The mathematics side includes quiver theory and the McKay Correspondence which relates finite group representation theory to Lie algebras as well as crepant resolutions of Gorenstein singularities. On the physics side, we have the graph-theoretic classification of the modular invariants of WZW models, as well as the relation between the string theory nonlinear $\\sigma$-models and Landau-Ginzburg orbifolds. We here propose a unification scheme which naturally incorporates all these correspondences of the ADE type in two complex dimensions. An intricate web of inter-relations is constructed, providing a possible guideline to establish new directions of research or alternate pathways to the standing problems in higher dimensions.

CERN Document Server

Radiation damage is considered to be the major problem that still prevents imaging an individual biological molecule for structural analysis. So far, all known mapping techniques using sufficient short wave-length radiation, be it X-rays or high energy electrons, circumvent this problem by averaging over many molecules. Averaging, however, leaves conformational details uncovered. Even the anticipated use of ultra-short but extremely bright X-ray bursts of a Free Electron Laser shall afford averaging over 10^6 molecules to arrive at atomic resolution. Here we present direct experimental evidence for non-destructive imaging of individual DNA molecules. In fact, we show that DNA withstands coherent low energy electron radiation with deBroglie wavelength in the Angstrom regime despite a vast dose of 10^8 electrons/nm^2 accumulated over more than one hour.

Energy Technology Data Exchange (ETDEWEB)

We report localization of the human cone transducin (GNAT2) gene using fluorescence in situ hybridization on chromosome 1 in band p13. The recent assignment of a gene for Stargardt disease to the same chromosomal region by linkage analysis prompted us to investigate the possible role of GNAT2 in the pathogenesis of this disease. We investigated 66 unrelated patients for mutations in the coding region of the GNAT2 gene using polymerase chain reaction-single strand conformation polymorphism analysis (SSCP) and direct sequencing. No disease-specific mutations were found, indicating that GNAT2 is probably not involved in the pathogenesis of most cases of Stargardt disease. 19 refs., 1 fig., 1 tab.

Energy Technology Data Exchange (ETDEWEB)

A study was made of the kinetics of L-(/sup 3/H)quinuclidinyl benzilate binding with membrane-bound muscarine cholinoreceptors from the rat brain. Determination was made of the rate constants of this process, and constants as a function of ligand concentration was investigated, indicating that there is a complex mechanism of interaction of antagonists with muscarine receptor. With up to 3.5 nM concentrations of L-(/sup 3/H)quinuclidinyl benzilate, the binding reaction occurs in two stages: rapid equilibrated binding is followed by a slow process of conformational isomerization of the receptor-ligand complex. At higher ligand concentrations, there is additional drastic increase in constant of rate of ligand binding a new plateau is reached. Such dependence of rate constant on ligand concentration is indicative of the cooperative nature of interaction between antagonists and muscarine receptors. This is possible if there are in the receptor complex several binding ...

British Library Electronic Table of Contents (United Kingdom)

A comparative study on the interaction of (PEG-co-P(FA/SC)-co-PEG) triblock copolymer with bovine and human insulins was carried out using isothermal titration calorimetry (ITC), circular dichroism (CD), and fluorescence spectroscopy. ITC data show that the copolymer has a low affinity for both proteins, with an association constant of about 7?9?103?M ?1. Results also show that binding is enthalpically driven, and disfavored by conformational entropy. CD spectroscopy studies reveal a small increase in the helical content and a decrease in ?-structure as well as random coil in both proteins. Acrylamide quenching experiments display reduced accessibility of tyrosines, while intrinsic fluorescence spectra show lower tyrosine emission. Furthermore, thermal unfolding experiments, studied by far...

International Nuclear Information System (INIS)

The present Manual provides guidance and illustrative examples for applying a method by which graded quality assurance requirements may be determined and adapted to the items and services of a nuclear power plant in conformance with the requirements of the IAEA Nuclear Safety Standards (NUSS) Code and Safety Guides on quality assurance. The Manual replaces the previous publication IAEA-TECDOC-303 on the same subject. Various methods of grading quality assurance are available in a number of Member States. During the development of the present Manual it was not considered practical to attempt to resolve the differences between those methods and it was preferred to identify and benefit from the good practices available in all the methods. The method presented in this Manual deals with the aspects of management, documentation, control, verification and administration which affect quality. 1 fig., 4 tabs.

DEFF Research Database (Denmark)

The determination of conformational preferences in unfolded and disordered proteins is an important challenge in structural biology. We here describe an algorithm to optimize energy functions for the simulation of unfolded proteins. The procedure is based on the maximum likelihood principle and employs a fast and efficient gradient descent method to find the set of parameters of the energy function that best explain the experimental data. We first validate the method by using synthetic reference data, and subsequently apply the algorithms to data from nuclear magnetic resonance spin-labeling experiments on the Delta 131 Delta fragment of Staphylococcal nuclease. A significant strength of the procedure that we present is that it directly uses experimental data to optimize the energy parameters, without relying on the availability of high resolution structures. The procedure is fully general and can be applied to a range of experimental data and energy functions ...

Energy Technology Data Exchange (ETDEWEB)

Five arylethylenes with 1-naphthyl, 2-naphthyl, and phenyl groups in 1,2-positions have been studied for singlet-mediated charge-transfer interactions with several amines and paraquat dication. 1-Phenyl-2-(2-naphthyl)ethylene and 1,2-di(2-naphthyl)ethylene exhibit distinct dependence of exciplex emission maxima and lifetimes, and fluorescence quenching constants, on excitation and/or monitoring wavelengths; this is in conformity with the existence of ground-state rotamers for these systems, wtih distinguishable absorption-emission spectra and fluorescence lifetimes. The fluorescence quenching by aromatic amines and paraquat dication occurs with rate constants in the limit of diffusion control and is accompanied by the formation of radical ions in polar solvents (acetonitrile). The transient spectra and kinetics associated with the radical ions, observed by 337.1- and 355-nm laser flash photolysis, are also reported. 10 figures, 4 tables.