macromolecular crystallography mad: Topics by WorldWideScience.org

Overexpression of MAD2 predicts clinical outcome in primary lung cancer patients

What mad pursuit

1988-01-01

British Library Electronic Table of Contents (United Kingdom)

High-level expression of mitotic arrest defective protein 2 (MAD2), a central component of the spindle assembly checkpoint, has been observed in a variety of human malignancies. Aim of the present study was to observe the expression of MAD2 in human non-small-cell lung cancer (NSCLC) and explore its clinicopathologic significance and evaluate MAD2 expression as a prognostic marker. MAD2 transcript was found to be overexpressed in the great majority of lung cancers by semi-quantitative RT-PCR. A total of 358 NSCLCs were analyzed immunohistochemically on tissue microarrays. High-level MAD2 expression was observed in 26.3% (94 of 358 cases), and correlated with male sex (P=0.0002), tumor progression (pT status) (P=0.0009), visceral or parietal pleural invasion (P=0.0151), non-adenocarcinoma, ...

2011-01-01

Layer Oriented Wavefront sensor for MAD on Sky operations

Quality Assurance Program Plan for spent fuel handling and packaging

The Multiconjugate Adaptive optics Demonstrator (MAD) has successfully demonstrated on sky both Star Oriented (SO) and Layer Oriented (LO) multiconjugate adaptive optics techniques. While SO has been realized using 3 Shack-Hartmann wavefront sensors (WFS), we designed a multi-pyramid WFS for the LO. The MAD bench accommodates both WFSs and a selecting mirror allows choosing which sensor to use. In the LO approach up to 8 pyramids can be placed on as many reference stars and their light is co-added optically on two different CCDs conjugated at ground and to an high layer. In this paper we discuss LO commissioning phase and on sky operations.

2009-01-01

Solid-state ¹³C NMR spectroscopy of a ¹³C carbonyl-labeled polypeptide

This plan describes the Quality Assurance Program which will be applied to spent fuel handling and packaging tests conducted at the Area 25 E-MAD facility, Nevada Test Site (NTS).

1979-01-31

Methylprednisolone acetate induced release of cartilage proteoglycans: determination by high performance liquid chromatography.

High resolution structural elucidation of macromolecular structure by solid-state nuclear magnetic resonance requires the preparation of uniformly aligned samples that are isotopically labeled. In...Full Text Available

1992-06-01

Fourier Transform Infrared Imaging and MR Microscopy Studies Detect Compositional and Structural Changes in Cartilage in a Rabbit Model of Osteoarthritis

A high performance liquid chromatography (HPLC) procedure suitable for the simultaneous determination of the molecular size and concentration of macromolecular hyaluronate and proteoglycans in synovial...Full Text Available

1992-02-01

Evolution of macromolecular import pathways in mitochondria, hydrogenosomes and mitosomes

Assessment of subtle changes in the primary macromolecular components of cartilage, proteoglycan (PG) and collagen, is critical for the diagnosis of early stages of osteoarthritis (OA), but...Full Text Available

2007-03-01

¹³C-NMR Assessment of the Pattern of Organic Matter Transformation during Domestic Wastewater Treatment by Autothermal Aerobic Digestion (ATAD)

All eukaryotes require mitochondria for survival and growth. The origin of mitochondria can be traced down to a single endosymbiotic event between two probably prokaryotic organisms. Subsequent evolution...Full Text Available

2010-03-12

Mad Cow: Why Organic Beef is Safer than Conventional Beef in theU.S.

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

2009-08-01

Wastenet

... In order to produce organic livestock feed, feed mills must be inspected and certified. If they produce both organic and non-organic feed, they must implement procedures, backed up by records, to prevent the commingling of organic and non-organic feed. This includes steps to clean storage bins and mixing and bagging equipment prior to producing batches of organic feed. Organic feed mills also must prevent ...

Conservation of B class gene expression in the second whorl of a basal grass and outgroups links the origin of lodicules and petals

The DEXD/H-box RNA Helicase DDX19 Is Regulated by an ?-Helical Switch*S?

Studies of flower development in core eudicot species have established a central role for B class MADS-box genes in specifying petal and stamen identities. Similarly in maize and rice, B class genes...Full Text Available

2007-01-16

Overcoming the challenges of membrane protein crystallography

DEXD/H-box RNA helicases couple ATP hydrolysis to RNA remodeling by an unknown mechanism. We used x-ray crystallography and biochemical analysis of the human DEXD/H-box...Full Text Available

2009-04-17

ALOHA: Automatic Libraries Of Helicity Amplitudes for Feynman diagram computations

Membrane protein structural biology is still a largely unconquered area, given that approximately 25% of all proteins are membrane proteins and yet less than 150 unique structures are available. Membrane...Full Text Available

2008-10-01

The implementation of SOMO (SOlution MOdeller) in the UltraScan analytical ultracentrifugation data analysis suite: enhanced capabilities allow the reliable hydrodynamic modeling of virtually any kind of biomacromolecule

We present an application that automatically writes the Helas library corresponding to the Feynman rules of any Lagrangian, renormalizable or not, in quantum field theory. The code, written in Python, takes the Universal FeynRules Output as an input and produces the complete set of routines (wave-functions and amplitudes) that are needed for the computation of Feynman diagrams at leading as well as at higher orders. The representation is language independent and outputs in Fortran, C++, Python are currently available. A few key sample applications implemented in the MadGraph5 framework are presented.

2011-01-01

Pixel-based and object-oriented change detection analysis using high-resolution imagery

The interpretation of solution hydrodynamic data in terms of macromolecular structural parameters is not a straightforward task. Over the years, several approaches have been developed to cope...Full Text Available

2010-02-01

Chiral crystallization and the origin of chiral life on earth

The high spatial resolution of state-of-the-art commercial satellite imagery provides a good basis for recognising and monitoring even small-scale structural changes within nuclear facilities and for planning of routine and/or challenge inspections of nuclear sites. Despite the advantages of the improved spatial resolution some problems exist that may make the interpretation of the changes more difficult: Firstly, the results of the change analysis can be very complex and unclear at a glance. Secondly, shadow formation and off-nadir images due to different sensor and solar conditions at the acquisition times can cause false signals or overlap real changes. In view to the fast-growing amount of data from different sensor types there are then some requirements of an effective change detection procedure for safeguards purposes: i. The techniques involved should possess a certain amount of robustness in terms of small misregistration errors, different atmospheric conditions at the ...

2003-05-01

British Library Electronic Table of Contents (United Kingdom)

Abstract The creation of chirality on Earth and the development of chiral life have been discussed in this highlight. Convincing evidence for the introduction of chirality on Earth is still fragmentary. We believe that by a combination of chiral crystallization and formation of helical polymers with preferred chiral conformational structure is the key to this question. This concept of macromolecular asymmetry has inspired ideas and resulted in possible rules for how chiral life as we know it, could have been introduced. These investigations needed the understanding of the requirements for chiral crystallization, for the stereochemistry of the initial formation of helical polymers, the measurements of optical activity of solids and their coordination with the fundamentals of chirality. Spac...

2011-01-01

Reaction of ethyl azidoformate with acenaphthylene: isolation and structure of an acenaphthylene-pyridinium-2,6 betaine adduct

Piperazine sulfonamide BACE1 inhibitors: Design, synthesis, and in vivo characterization

Ethyl azidoformate reacts, on thermolysis with acenaphthylene, to give a 1:2 adduct involving sequential aziridine formation, ring-opening to a 1,3-dipolar pyridinium-2,6-betaine, and trapping of the dipole with acenaphthylene. The structure of the adduct was confirmed by X-ray crystallography.

British Library Electronic Table of Contents (United Kingdom)

With collaboration between chemistry, X-ray crystallography, and molecular modeling, we designed and synthesized a series of novel piperazine sulfonamide BACE1 inhibitors. Iterative exploration of the non-prime side and S2prime sub-pocket of the enzyme culminated in identification of an analog that potently lowers peripheral Ab40 in transgenic mice with a single subcutaneous dose.

2010-01-01

Synthesis, spectral and X-ray structural studies of a NO donor Schiff base ligand and its Ni(II) complexes

British Library Electronic Table of Contents (United Kingdom)

The Schiff base ligand, 4-isopropylbenzaldehyde[N-(3-oxo-3,4-dihydro-2-quinoxalinyl)hydrazone] (Ipbh), the 1:1 condensation product of 4-isopropylbenzaldehyde and 2-hydroxy-3-hydrazinoquinoxiline, has been synthesized and characterized by X-ray crystallography. A series of complexes of Ipbh with Nickel(II), viz., [Ni(Ipbh)2]Cl2 (1), [Ni(Ipbh)2]Br2 (2), [Ni(Ipbh)2]I2 (3), [Ni(Ipbh)2(CH3OH)2](NO3)2(CH3OH)2 (4) and [Ni(Ipbh)2ClO4]ClO4 (5) have been synthesized. All the complexes were characterized by elemental analysis, molar conductivity, CHN analysis, spectroscopic studies, magnetic susceptibility measurements and TG/DTA methods. The solid-state structure of the complex 4 was established by single crystal X-ray crystallography. In all the complexes, Ipbh acts as a bidentate NO chelating age...

2011-01-01

1 2 3 4

Dose, exposure time, and resolution in Serial X-ray Crystallography

Crystallography of grain boundary #alpha# precipitates in a #beta# titanium alloy

The resolution of X-ray diffraction microscopy is limited by the maximum dose that can be delivered prior to sample damage. In the proposed Serial Crystallography method, the damage problem is addressed by distributing the total dose over many identical hydrated macromolecules running continuously in a single-file train across a continuous X-ray beam, and resolution is then limited only by the available molecular and X-ray fluxes and molecular alignment. Orientation of the diffracting molecules is achieved by laser alignment. We evaluate the incident X-ray fluence (energy/area) required to obtain a given resolution from (1) an analytical model, giving the count rate at the maximum scattering angle for a model protein, (2) explicit simulation of diffraction patterns for a GroEL-GroES protein complex, and (3) the frequency cut off of the transfer function following iterative solution of the phase problem, and reconstruction of an electron density map in the ...

2007-01-01

The fluorescence properties and NMR analysis of protopine and allocryptopine

The crystallography of #alpha#(hcp) precipitates formed on the #beta#(bcc) matrix grain boundaries has been studied with transmission electron microscopy (TEM) in a Ti-15V-3Cr-3Sn-3Al alloy. The #alpha# precipitates have a near-Burgers orientation relationship with respect to at least one of the adjacent #beta# grains. Among the possible 12 variants in this orientation relationship, the variant that [11 bar 20]_#alpha# is parallel to the _#beta# closest to the grain boundary plane tends to be preferred by the #alpha# precipitates. Additionally, further variant selections are made so as to minimize the deviation of orientation relationship with respect to the ''opposite'' #beta# grain from the Burgers one. Such rules in variant selection often result in the formation of precipitates with a single variant at a planar grain boundary. Prior small deformation of #beta# matrix changes the variant of #alpha# precipitates at the deformed portion of grain boundary. It is ...

1994-10-03

Ion beam crystallography of metal-silicon interfaces: Pd-Si(111)

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.

2011-07-01

Ion beam crystallography of metal-silicon interfaces: Pd-Si(111)

The application of medium energy ion scattering in combination with channelling and blocking to the study of the initial stages of palladium silicide formation is discussed. After a brief description of the experimental arrangement and method, the effects on the Rutherford backscattering spectra of depositing small quantities of palladium on clean Si(111) are reported. The uniformity and thermal stability of thin palladium silicide films grown at room temperature were measured. Finally, channelling and blocking results were used to carry out a structural analysis of thin epitaxial Pd/sub 2/Si layers.

1982-07-09

Ceramic Materials : Physics 130 : Properties of Matter

Studies of coupled chemical and catalytic coal conversion methods

Lecture notes (pdf) on Ceramics is part of a physics course on the properties of matter from the University of Auckland, Department of Chemical and Materials Engineering. The following topics are covered: types of chemical bonding, degree of ionic character, structure of ceramics and crystallography, interstitial sites in different crystal structures, silicate structures, glasses, glass transition temperature, glass viscosity, thermal and mechanical properties of ceramics and glasses, fracture properties of ceramics and processing of ceramic materials. Keywords: ionic bonds; covalent bonds; coordination numbers; thermal shock; grain growth; sintering; green body

2007-02-01

Diffraction applications using the energy dispersive beamline X6A at the National Synchrotron Light Source

The objective of this research was to convert coal into a soluble substance under mild conditions. The strategy involved two steps, first to breakdown the macromolecular network of coal, and second to add hydrogen catalytically. We investigated different basic reagents that could, in priciple, break down coal's structure and alkylation strategies that might enhance its solubility. We examined O- and C-alkylation, the importance of the strength of the base, the character of the added alkyl groups and other reaction parameters. This work provided new information concerning the way in which hydrogen bonding, polarization interactions between aromatic structures and covalent bonding could be disrupted and solubility enhanced. The objective of our research was to explore new organochromium chemistry that might be feasible for the hydrogenation of coal under mild conditions.

1991-12-01

Z-relation and homometry in musical distributions

The energy dispersive beamline X6A at the National Synchrotron Light Source employs a curved crystal monochromator (polychromator) which focuses a range ([similar to]1 keV) of x-ray energies into a narrow (100--120 [mu]m) line image. Although this beamline was constructed primarily for time-dependent EXAFS experiments, we have begun to explore the use of this instrument for energy dispersive diffraction experiments with different types of sample including macromolecular crystals. The tunability ([ital E]=6.5 to 21 keV) and flexibility ([Delta][ital E]=100--1000 eV) of the instrument makes the beamline ideal as a test bed for the application of polychromatic single-crystal diffraction techniques to different chemical or biological materials.

1995-02-01

British Library Electronic Table of Contents (United Kingdom)

This paper defines homometry in the rather general case of locally-compact topological groups, and proposes new cases of its musical use. For several decades, homometry has raised interest in computational musicology and especially set-theoretical methods, and in an independent way and with different vocabulary in crystallography and other scientific areas. The link between these two approaches was only made recently, suggesting new interesting musical applications and opening new theoretical problems. We present some old and new results on homometry, and give perspective on future research assisted by computational methods. We assume from the reader's basic knowledge of groups, topological groups, group algebras, group actions, Lebesgue integration, convolution products, and Fourier trans...

2011-01-01

The ribosome and the mechanism of protein synthesis

Synthesis, crystal structure, spectroscopic properties, antibacterial activity and theoretical studies of a novel difunctional acylhydrazone

In virtually all forms of life on earth, proteins in each cell are made according to a genetic blueprint, in the form of DNA. The translation of copies of this genetic blueprint (in the form of messenger RNA) into polypeptides is performed on the ribosome, a highly complex molecular machine composed of RNAs and proteins. To this end, special adaptor molecules called transfer RNAs are lined up by the ribosome in the sequence dictated by the genetic code, such that the amino acids carried by these molecules can be linked into a polypeptide. Several cofactors are involved in these processes, some of which require energy freed up by GTP hydrolysis. Although the ribosome was discovered more than 50 years ago, its structure has only been solved recently by X-ray crystallography. Another technique, cryo-electron microscopy, is starting to contribute toward our understanding of the ribosome's function, by portraying its conformational changes and binding ...

2006-05-01

British Library Electronic Table of Contents (United Kingdom)

A novel difunctional acylhydrazone has been synthesized by the reaction of 5-methylisoxazole-4-carboyl hydrazine with benzaldehyde and characterized by X-ray crystallography and spectroscopy. The obtained results demonstrate the crystal belongs to triclinic, space group Formula Not Shown . Moreover, the spectroscopic properties were evaluated through density functional theory (DFT) and time-dependent density functional theory (TD DFT) calculations. The results reveal that UV-Vis absorption peaks at 194, 217.5 and 290.5nm are mainly attributed to (p, p)p*, partly (p, p)p* and partly pp*, and predominantly pp*, respectively, with intraligand charge-transfer transition (ILCT) character. The fluorescence emission peak at 485.96nm should be assigned to ILCT. In addition, the results of antibact...

2011-01-01

Real-time neutron scattering investigations of biological signal transduction dynamics

Real-time neutron scattering investigations of biological signal transduction dynamics

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.

2005-07-01

New NZP-phosphates B{sub 0.5}FeTa(PO{sub 4}){sub 3} (where B - Ca, Sr, Ba)

2005-04-11

CHARACTERIZATION OF DEXTRIN PREPARED BY COMMON NEUTRAL AND THERMOSTABLE a-AMYLASES

New phosphates with NaZr{sub 2}(PO{sub 4}){sub 3} structure of the B{sub 0.5}FeTa(PO{sub 4}){sub 3}-type (where B-Ca, Sr, Ba) are synthesized and characterized by X-ray diffraction analysis and IR-spectroscopy. The heating behavior of the phosphates is studied using high-temperature X-ray crystallography in the range 15-625 deg. C. The unit-cell parameters, the coefficients of thermal expansion {alpha}{sub a}, {alpha}{sub c} and their thermal expansion anisotropy |{alpha}{sub c} - {alpha}{sub a}| of the phosphates under study are determined and the dependences of these characteristics on the nature of cations are established and analyzed.

2009-05-05

British Library Electronic Table of Contents (United Kingdom)

ABSTRACT With corn starch as raw material, dextrin was prepared by the combined application of common neutral and thermostable a-amylases in this study. The effects of reaction temperature, reaction time, addition of common neutral and thermostable a-amylases on dextrose equivalent (DE)-value of dextrin were investigated. The obtained dextrin with a DE value of 20.43 was evaluated for morphology, crystallography, particle size distribution and thermal property by scanning electron microscope, X-ray diffractometer, light scattering particle size analyzer and thermogravimetric analyzer. The results showed that the amorphous regions in the core part of corn starch were completely hydrolyzed and only the fractured crystalline surface remained. The particle size of the dextrin change significan...

2010-01-01

Noise bias in the refinement of structures derived from single particles

Mechanism of trypsin inactivation by intact Hymenolepis diminuta (Cestoda)

One of the main goals in the determination of three-dimensional macromolecular structures from electron microscope images of individual molecules and complexes (single particles) is a sufficiently high spatial resolution, about 4 A, at which the interpretation with an atomic model becomes possible. To reach high resolution, an iterative refinement procedure using an expectation maximization algorithm is often used that leads to a more accurate alignment of the positional and orientational parameters for each particle. We show here the results of refinement algorithms that use a phase residual, a linear correlation coefficient, or a weighted correlation coefficient to align individual particles. The algorithms were applied to computer-generated data sets that contained projections from model structures, as well as noise. The algorithms show different degrees of over-fitting, especially at high resolution where the signal is weak. We demonstrate that the degree of ...

2004-12-15

Formation of colloidal silver nanoparticles stabilized by Na+-poly(gamma-glutamic acid)-silver nitrate complex via chemical reduction process.

The mechanism of trypsin inactivation by intact Hymenolepis diminuta has been investigated by biochemical and autoradiographic methods. Although worms inactivate trypsin and chymotrypsin in vitro, no inactivation of other endoproteases (subtilisin, pepsin and papain) could be demonstrated. Trypsin inactivation, as demonstrated by macromolecular substrates (azoalbumin, hemoglobin and casein), could not be detected using low molecular weight synthetic substrates such as N-p-benzoyl-DL-arginine-p-nitroanilide (BAPA) or N-p-tosyl-L-arginine methyl ester (TAME). In addition, the kinetic parameters (K/sub m/ and k_3) for H. diminuta-inactivated trypsin, using BAPA as the substrate, were not different from those of the native enzyme. The number of active sites for both native and inactivated trypsin were determined by titration with p-nitro-phenyl-p'-guanidinobenzoate. Absorbance values for both titrations were found to be identical. Dialysis, heating to 50 C, or repeated ...

1979-01-01

Use of the parmbsc0 force field and trajectory analysis to study the binding of netropsin to the DNA fragment (5'CCAATTGG)2 in the presence of excess NaCl salt in aqueous solution

Macromolecular and polyanionic Na(+)-poly(gamma-glutamic acid) (PGA) silver nitrate complex acted as both a metal ion provider and a particle protector to fabricate nanosized silver colloids under chemical reduction by dextrose. The formation and size of particles have been characterized from transmission electron microscopy (TEM), dynamic light scattering analysis and UV-vis spectrophotometer. The results showed that the average particle size was 17.2+/-3.4 to 37.3+/-5.5 nm, apparently depending on the complex concentration. It was found that the rate constant and conversion of silver nanoparticles were proportional to the concentration of PGA. The growth mechanism of nanosized silver colloid was fully discussed. In addition, the in vitro cytotoxicity evaluated by L929 fibroblasts proliferation and antibacterial activity against Gram-positive strain (methicillin-resistant S. aureus (MRSA)) and Gram-negative strain (P. aeruginosa) bacteria have been assessed. ...

2007-05-18

British Library Electronic Table of Contents (United Kingdom)

The parmbsc0 force field was applied to study in detail the binding of netropsin, at a salt concentration of 0.28M Na^+, to the minor groove of an 8-mer (5'CCAATTGG)2 DNA duplex forming a netropsin.DNA complex which previously has been characterized by X-ray crystallography, albeit with the use of closely related DNA duplexes. The X-ray structure revealed that the terminal guanidinium and amidinium groups of netropsin interact with the extreme ends of the palindromic AATT sequence of the receptor DNA. The parmbsc0 parameters of B-DNA and AMBER v9 parameters of netropsin generated a stable 6ns molecular dynamics (MD) trajectory for a 1:1 class I binding motif of this complex. Trajectory analysis for the salt and hydration effects on the binding of netropsin to the 8-mer DNA duplex revealed ...

2011-01-01

The role of crystallographic and geometrical relationships between #alpha# and #beta# phases in an #alpha#/#beta# titanium alloy

Synchrotron resource of the Howard Hughes Medical Institute

The present study has examined for #alpha#/#beta#-Ti alloys the relationship between the morphology and crystallography of Widmanstaetten plates of #alpha#-Ti in colonies within a prior grain of #beta#-Ti. Thus, optical metallography, scanning electron microscopy and transmission electron microscopy have been used to characterize the morphological features of the microstructure, whereas orientation-imaging microscopy (OM) and transmission electron microscopy (TEM) have been employed to reveal crystallographic information. It has been discovered that within a prior #beta#-Ti grain, although the growth direction of the Widmanstaetten plates in given colonies may differ by large angles from #alpha#-plates in other colonies, they may exhibit very close crystallographic relationships. For example, inclined #alpha#-plates may share common basal planes and be related by a rotation of #approx#10.5 deg. about the c-axis of the crystals. This phenomenon has been interpreted ...

2003-09-15

1 2 3 4

Study of structural and optical properties of sprayed WO{sub 3} thin films using enhanced characterization techniques along with the Boubaker Polynomials Expansion Scheme (BPES)

The Synchrotron Resource of the Howard Hughes Medical Institute will be dedicated to structural analyses of biological macromolecules, primarily through crystallography. This facility is under construction at the X4 port of the National Synchrotron Light Source at Brookhaven National Laboratory, and it will comprise three beamlines. The first line to be built has been devised to apply the multiwavelength anomalous diffraction method which provides direct estimates for the phases of reflections. The second line will be devoted to rapid and essentially routine diffraction measurements, mainly through the rotation method. These two experimental stations are contained within refrigerated radiation enclosures that will maintain clean environments, narrowly defined constant temperatures, and protection against biohazard at biosafety level BL-2. At the same time as the second line will be developed, the swath center is planned to first serve as a monitor of the white ...

1989-07-01

Study of structural and optical properties of sprayed WO3 thin films using enhanced characterization techniques along with the Boubaker Polynomials Expansion Scheme (BPES)

In this study, WO{sub 3} thin films were grown on glass substrates using an aqueous solution containing tungstate (NH{sub 4}){sub 2}WO{sub 4} as precursor. The substrate temperature incremented from 250 to 500 deg. C, by steps of 50 deg. C. The structural properties were investigated using XRD, atomic force microscopy and scanning electronic microscopy techniques. Microprobe analyses showed that a balanced stoichiometric composition was obtained for thin films prepared at T{sub s} = 350 and 400 deg. C. The X-ray diffraction analyses showed different structure crystallography in function of the substrate temperature. Moreover, films deposited at 400 deg. C were annealed in air for 2 h at 450 and 500 deg. C, respectively and the structural changes due to heat treatment were studied. Finally, the optical properties of these films were carried out using optical measurements of transmittance T({lambda}) and reflectance R({lambda}) spectra in 300-1800 nm domain. The ...

2009-11-13

Recognition and Detoxification of the Insecticide DDT by Drosophila melanogaster Glutathione S-Transferase D1

In this study, WO3 thin films were grown on glass substrates using an aqueous solution containing tungstate (NH4)2WO4 as precursor. The substrate temperature incremented from 250 to 500 deg. C, by steps of 50 deg. C. The structural properties were investigated using XRD, atomic force microscopy and scanning electronic microscopy techniques. Microprobe analyses showed that a balanced stoichiometric composition was obtained for thin films prepared at Ts = 350 and 400 deg. C. The X-ray diffraction analyses showed different structure crystallography in function of the substrate temperature. Moreover, films deposited at 400 deg. C were annealed in air for 2 h at 450 and 500 deg. C, respectively and the structural changes due to heat treatment were studied. Finally, the optical properties of these films were carried out using optical measurements of transmittance T(?) and reflectance R(?) spectra in 300-1800 nm domain. The refractive and absorption indexes, n and k were ...

2009-11-13

New Lactone and Xanthone Derivatives Produced by a Mangrove Endophytic Fungus Phoma sp. SK3RW1M from the South China Sea

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 glutathione and DDT binding and the residues that broaden upon DDT binding support the ...

2010-06-14

British Library Electronic Table of Contents (United Kingdom)

A new lactone, 1,8-dihydroxy-10-methoxy-3-methyldibenzo[b,e]oxepine-6,11-dione (1), and two new xanthones, 1-hydroxy-8-(hydroxymethyl)-6-methoxy-3-methyl-9H-xanthen-9-one (2) and 1-hydroxy-8-(hydroxymethyl)-3-methoxy-6-methyl-9H-xanthen-9-one (3), were isolated from a mangrove endophytic fungus Phoma sp. SK3RW1M collected from the South China Sea. This is the first report on xanthone derivatives isolated as secondary metabolites from Phoma species. Their structures were elucidated by spectroscopic methods, mainly 1D- and 2D-NMR techniques, and the structure of compound 2 was confirmed by X-ray crystallography. Cytotoxicity assays showed that compounds 1-3 were inactive against KB and KBv200 cells.

2010-01-01

New Insights into the Design of Inhibitors of Human S-Adenosylmethionine Decarboxylase: Studies of Adenine C[superscript 8] Substitution in Structural Analogues of S-Adenosylmethionine

Midwave infrared type-II InAs/GaSb superlattice detectors with mixed interfaces

S-Adenosylmethionine decarboxylase (AdoMetDC) is a critical enzyme in the polyamine biosynthetic pathway and depends on a pyruvoyl group for the decarboxylation process. The crystal structures of the enzyme with various inhibitors at the active site have shown that the adenine base of the ligands adopts an unusual syn conformation when bound to the enzyme. To determine whether compounds that favor the syn conformation in solution would be more potent AdoMetDC inhibitors, several series of AdoMet substrate analogues with a variety of substituents at the 8-position of adenine were synthesized and analyzed for their ability to inhibit hAdoMetDC. The biochemical analysis indicated that an 8-methyl substituent resulted in more potent inhibitors, yet most other 8-substitutions provided no benefit over the parent compound. To understand these results, we used computational modeling and X-ray crystallography to study C{sup 8}-substituted adenine analogues bound in the ...

2009-04-02

Methimazole complexes of platinum(II): Synthesis, characterization and redox behavior

We report the growth and fabrication of midwave infrared InAs/GaSb strain layer superlattice (SLS) detectors. Growth of alternate interfaces leads to a reduced strain between the GaSb buffer and SLS ({delta}a{sub parallel}/a=-5x10{sup -4}), enabling the growth of active regions up to 3 {mu}m (625 periods). The structural, optical, and electrical properties of the active region were characterized using x-ray crystallography and photoluminescence, respectively. p-i-n detectors were grown using 625 periods of 8 ML (monolayer) InAs/8 ML GaSb as the active region. The {lambda}{sub cutoff} for the detectors was 4.6 {mu}m with a conversion efficiency of 32% at V{sub b}=-0.2 V. Detectivity was obtained using noise power spectral density measurements under 300 K 2{pi} field of view illumination and was equal to 5.2x10{sup 10} and 3x10{sup 10} cm Hz{sup 1/2}/W (V{sub b}=-0.02 V, T=80 K) in the white noise and 1/f noise limit (at 50 Hz)

2006-07-01

British Library Electronic Table of Contents (United Kingdom)

A variety of platinum(II) complexes of methimazole (2-mercapto-1-methylimidazole; HImS=neutral form and ImS=thiolate form), coordinated in both thione and thiolate forms, have been isolated by reacting methimazole with [PtCl(terpy)]Cl (terpy=2,2prime:6prime,2Prime terpyridine), [PtCl2(bipy)] (bipy=bipyridine), [PtCl2(o-phen)] (o-phen=o-phenanthroline), [PtCl2(CH3CN)2] and [PtCl2(COD)] (COD=1,5-cyclooctadiene). These complexes were characterized by electronic absorption, IR and NMR (1H, 13C, 195Pt) spectroscopies. Molecular structure of [Pt(bipy)(HImS)2]Cl23H2O (3a3H2O) has been established by single crystal X-ray crystallography. Platinum thiolate complex, [Pt(ImS)2(HImS)2] (5), could be obtained by treatment of [Pt(HImS)4]Cl2 with sodium methoxide in methanol. The solution of 5 in organic...

2011-01-01

Design and x-ray crystal structures of high-potency nonsteroidal glucocorticoid agonists exploiting a novel binding site on the receptor

A joint computational and experimental study of a novel dioxomolybdenum(VI) complex bearing chiral N,N-dimethyllactamide ligand

Crystallography and computer modeling have been used to exploit a previously unexplored channel in the glucocorticoid receptor (GR). Highly potent, nonsteroidal indazole amides showing excellent complementarity to the channel were designed with the assistance of the computational technique AlleGrow. The accuracy of the design process was demonstrated through crystallographic structural determination of the GR ligand-binding domain-agonist complex of the D-prolinamide derivative 11. The utility of the channel was further exemplified through the design of a potent phenylindazole in which structural motifs, seen to interact with the traditional GR ligand pocket, were abandoned and replaced by interactions within the new channel. Occupation of the channel was confirmed with a second GR crystal structure of this truncated D-alaninamide derivative 13. Compound 11 displays properties compatible with development as an intranasal solution formulation, whereas oral ...

2010-09-17

British Library Electronic Table of Contents (United Kingdom)

A new cis-dioxomolybdenum complex MoO2(DMLA)2 (DMLA=N,N-dimethyllactamide) has been synthesized and characterized by X-ray crystallography, H NMR and IR spectroscopies and electronic structure calculations at DFT/B3LYP level. This compound (chemical formula C10H20MoO6N2) crystallizes in the orthorhombic space group P212121 with Z=4, a=6.9357(2)?, b=11.8761(4)?, c=17.7251(5), V=1460.00(8)?3 and renders a slightly distorted octahedral structure with two long Mo-O bonds (2.253(3)? and 2.257(3)?) trans to each of the MoO groups and with two short Mo-O bonds of 1.942(3)4? cis to them. The MoO bond length are 1.715(3) and 1.704(3)?). Each lactamide ligand is bidentate; they are coordinated in their deprotonated form with the carbonyl oxygen occupy...

2011-01-01

Solid state electrochemistry and spectroelectrochemistry of poly(arylene bisimide-alt-oligoether)s

Effects of low-temperature catalytic pretreatments on coal structure and reactivity in liquefaction

Two electroactive polymeric arylene bisimides, namely poly[(4,7,10-trioxatrideca-1,13-diyl)-(1,4,5,8-naphthalenetetracarboxylic bisimide-N,N'-diyl)] and its perylene analogue - poly[(4,7,10-trioxatrideca-1,13-diyl)-(3,4,9,10-perylenetetracarboxylic bisimide-N,N'-diyl)] have been synthesized and studied by cyclic voltammetry, UV-vis-NIR as well as Raman spectroeletrochemistry. Contrary to low molecular weight arylene bisimides, which show a clear two electron, double-step electrochemical reduction (neutral form to radical anion and from radical anion to dianion), in the synthesized polymers multielectron transfers are observed, accompanied with a strong electrochromic effect. However, as probed by cyclic voltammetry, their first reduction step is retarded and covers a wider potential range. We attribute this effect to macromolecular nature of the compounds being reduced and their structural inhomogeneity caused by ?-stacking induced nanoaggregation of bisimide ...

2011-04-01

Effect of vitamin D on the intestinal absorption of 203Pb and 47Ca in chicks

Low-temperature catalytic pretreatment is a promising approach to the development of an improved liquefaction process- This work is a fundamental study on effects of pretreatments on coal structure and reactivity in liquefaction. The main objectives of this project are to study the coal structural changes induced by low-temperature catalytic and thermal pretreatments by using spectroscopic techniques; and to clarify the pretreatment-induced changes in reactivity or convertibility of coals in the subsequent liquefaction. This report describes the recent progress of our work. Substantial progress has been made in the spectroscopic characterization of structure and pretreatment-liquefaction reactions of a Montana subbituminous Coal (DECS-9), and thermochemical analysis of three mw and reacted bituminous coals. Temperature programmed liquefaction has been performed on three low-rank coals both in the presence and absence of dispersed molybdenum sulfide catalyst. We also performed a ...

1992-08-01

Effect of vitamin D on the intestinal absorption of /sup 203/Pb and /sup 47/Ca in chicks

The transfer of 203Pb and/or 47Ca across the intestinal epithelium of the chick was investigated, with emphasis given to the functional role of cholecalciferol (vitamin D-3). 203Pb, after introduction in the intestinal lumen, is rapidly accumulated by the intestinal tissue, and only a fraction of 203Pb is translocated parenterally (absorbed). Cholecalciferol did not significantly affect the accumulation of 203Pb by intestinal tissue but did accelerate 203Pb movement across the basal-lateral membrane. In contrast, cholecalciferol both decreased 47Ca tissue levels and increased 47Ca absorption. In rachitic chicks, the rate of absorption of 203Pb was greater in the distal than in the proximal segments of the intestine; after cholecalciferol repletion, the degree of absorption in al segments was similar, indicting the order of cholecalciferol effectiveness as duodenum greater than or equal to jejunum greater than ileum. An acute dose of 1,25(OH)2D3 to rachitic chicks also enhanced both ...

1982-03-01

Copper removal by algal biomass: Biosorbents characterization and equilibrium modelling

The transfer of /sup 203/Pb and/or /sup 47/Ca across the intestinal epithelium of the chick was investigated, with emphasis given to the functional role of cholecalciferol (vitamin D-3). /sup 203/Pb, after introduction in the intestinal lumen, is rapidly accumulated by the intestinal tissue, and only a fraction of /sup 203/ Pb is translocated parenterally (absorbed). Cholecalciferol did not significantly affect the accumulation of /sup 203/Pb by intestinal tissue but did accelerate /sup 203/Pb movement across the basal-lateral membrane. In contrast, cholecalciferol both decreased /sup 47/Ca tissue levels and increased /sup 47/Ca absorption. In rachitic chicks, the rate of absorption of /sup 203/Pb was greater in the distal than in the proximal segments of the intestine; after cholecalciferol repletion, the degree of absorption in all segments was similar, indicating the order of cholecalciferol effectiveness as duodenum greater than or equal to jejunum > ileum. An acute dose of ...

1982-03-01

Analysis of organic sulfur and nitrogen in coal via tandem degradation methods. Technical report, 1 December 1992--28 February 1993

The general principles of Cu(II) binding to algal waste from agar extraction, composite material and algae Gelidium, and different modelling approaches, are discussed. FTIR analyses provided a detailed description of the possible binding groups present in the biosorbents, as carboxylic groups (D-glucuronic and pyruvic acids), hydroxyl groups (cellulose, agar and floridean starch) and sulfonate groups (sulphated galactans). Potentiometric acid-base titrations showed a heterogeneous distribution of two major binding groups, carboxyl and hydroxyl, following the quasi-Gaussian affinity constant distribution suggested by Sips, which permitted to estimate the maximum amount of acid functional groups (0.36, 0.25 and 0.1 mmol g{sup -1}) and proton binding parameters (pK{sup '}{sub H}=5.0,5.3and4.4;m{sub H} = 0.43, 0.37, 0.33), respectively for algae Gelidium, algal waste and composite material. A non-ideal, semi-empirical, thermodynamically consistent (NICCA) isotherm fitted better ...

2009-04-30

Synthesis, structure, and antitumor activity of novel platinum(II) complexes involving asymmetric chiral diamines as carrier ligands

N/C and S/C ratios show only minor differences between asphaltenes and coal on this basis, the asphaltenes continue to appear to be good surrogates for the characterization of organic acid rain precursors in coal. Alkylmethoxythiophene carboxylic acids (ATCA) are detected in all dichromate oxidation products analyzed to date. Relative concentrations of ATCA compounds are directly proportional to the sample`s bulk organic sulfur contents. Concentrations of ATCA compounds in oxidation products decrease upon repeated oxidation. This may indicate that the thiophenic groups tend to be located in external positions on the coal macromolecular structure and a high proportion of them can be stripped away with only one mild oxidation step. If true, this may make industrial-scale removal of organic sulfur easier than expected. Using analytical micropyrolysis-gas chromatography with a sulfur-selective flame photometric detector, it is possible to easily see a full distribution ...

1993-05-01

Spray Chemical Vapor Deposition of Single-Source Precursors for Chalcopyrite I-III-VI2 Thin-Film Materials

New platinum(II) complexes with asymmetrically substituted chiral diamine ligands A{sub 2}PtX{sub 2}, (A{sub 2}=NH{sub 2}CH(CH{sub 3})CH{sub 2}NH(c-C{sub 5}H{sub 9}) (apcpa), NH{sub 2}CH(CH{sub 3})CH{sub 2}NH(c-C{sub 6}H{sub 11}) (apcha); X{sub 2}=2Cl, isopropylidenmalonate (IPM), 1,1'-cyclobutandicarboxylate (CBDCA) have been synthesized and characterized by means of elemental analyses, infrared and NMR spectroscopies, and X-ray crystallography. The crystal structures of (S-apcha)Pt[CBDCA]{center_dot}3H{sub 2}O (orthorhombic, P2{sub 1}2{sub 1}2(No. 18), a=6.926(3), b=15.243(3), c=19.319(4) A, V=2039.5(10) A{sup 3}, Z=4, R=0.072) and (S-apcha)Pt[IPM]{center_dot}2.5H{sub 2}O (monoclinic, P2/c(No. 13), a=9.882(1), b=18.502(1), c=22.056(1) A, V=4032.8(5) A{sup 3}, Z=8, R=0.093) exhibit that the platinum atoms achieve a typical square planar arrangement with two nitrogen atoms in cis position and with the chiral center retained. The spectroscopic data disclose ...

1999-12-01

Exploring the structural dynamics of the E. coli chaperonin GroEL using translation-libration-screw crystallographic refinement of intermediate states

Thin-film solar cells on flexible, lightweight, space-qualified substrates provide an attractive approach to fabricating solar arrays with high mass-specific power. A polycrystalline chalcopyrite absorber layer is among the new generation of photovoltaic device technologies for thin film solar cells. At NASA Glenn Research Center we have focused on the development of new single-source precursors (SSPs) for deposition of semiconducting chalcopyrite materials onto lightweight, flexible substrates. We describe the syntheses and thermal modulation of SSPs via molecular engineering. Copper indium disulfide and related thin-film materials were deposited via aerosol-assisted chemical vapor deposition using SSPs. Processing and post-processing parameters were varied in order to modify morphology, stoichiometry, crystallography, electrical properties, and optical properties to optimize device quality. Growth at atmospheric pressure in a horizontal hotwall reactor at 395 C ...

2008-01-01

Crystal and solution structures of an odorant-binding protein from the southern house mosquito complexed with an oviposition pheromone

Large rigid-body domain movements are critical to GroEL-mediated protein folding, especially apical domain elevation and twist associated with the formation of a folding chamber upon binding ATP and co-chaperonin GroES. Here, we have modeled the anisotropic displacements of GroEL domains from various crystallized states, unliganded GroEL, ATP?S-bound, ADP-AlFx/GroES-bound, and ADP/GroES bound, using translation-libration-screw (TLS) analysis. Remarkably, the TLS results show that the inherent motions of unliganded GroEL, a polypeptide-accepting state, are biased along the transition pathway that leads to the folding-active state. In the ADP-AlFx/GroES-bound folding-active state the dynamic modes of the apical domains become reoriented and coupled to the motions of bound GroES. The ADP/GroES complex exhibits these same motions, but they are increased in magnitude, potentially reflecting the decreased stability of the complex after nucleotide hydrolysis. Our results have allowed the ...

2004-08-12

DNA cleavage on photoexposure at the d-d band in ternary copper(II) complexes using red-light laser.

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 ...

2010-11-15

1 2 3 4

Study of the physical and mechanical changes in packaging materials used in radiation processing - measuring methods of physical and mechanical properties

Ternary copper(II) complexes [Cu(L1)B](ClO4) (1, 2) and [Cu(L2)B](ClO4) (3, 4), where HL1 and HL2 are tridentate NSO- and ONO-donor Schiff bases and B is a heterocyclic base, viz. dipyrido[3,2-d:2',3'-f]quinoxaline (dpq, 1 and 3) or dipyrido[3,2-a:2',3'-c]phenazine (dppz, 2 and 4), were prepared and their DNA binding and photoinduced DNA cleavage activity studied. Complex 1, structurally characterized by single-crystal X-ray crystallography, shows an axially elongated square-pyramidal (4 + 1) coordination geometry in which the monoanionic L1 binds at the equatorial plane. The NN-donor dpq ligand exhibits an axial-equatorial binding mode. The complexes display good binding propensity to calf thymus DNA, giving a relative order 2 (NSO-dppz) > 4 (ONO-dppz) > 1 (NSO-dpq) > 3 (ONO-dpq). They cleave supercoiled pUC19 DNA to its nicked circular form when treated with 3-mercaptopropionic acid (MPA) by formation of hydroxyl radicals as the cleavage active species ...

2006-12-25