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Cross-validation tests of time-averaged molecular dynamics refinements for determination of protein structures by X-ray crystallography

James Clarage、G. N. Phillips1994-01-01Acta Crystallographica Section D Biological Crystallography

Time-averaged structure-factor restraints have been used in two molecular dynamics refinement schemes to define ensembles of conformations for myoglobin that fit the experimentally measured Bragg scattering from P6 crystals. The geometries of the structures have been maintained to the same currently acceptable limits…

Protein Structure and DynamicsEnzyme Structure and FunctionX-ray Spectroscopy and Fluorescence Analysis

Crystal structure and magnetic properties of a new ferrimagnetic chain containing manganese(II) and a nitronyl-nitroxide radical. Magnetic ordering in Mn(hfac)2NITR compounds

Andréa Caneschi、Dante Gatteschi、Antoine Le Lirzin1994-01-01Journal of Materials Chemistry

A new nitronyl–nitroxide radical, 2-(p-dimethylaminophenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide, hereafter denoted NIT(p-NMe2)Ph, has been synthesized. It crystallizes in the P21/c, space group, with a= 15.742(2)Å, b= 10.875(4)Å, c= 19.011(5)Å and β= 113.26(2)°, the asymmetric unit containing two independent…

Magnetism in coordination complexesMetal-Catalyzed Oxygenation MechanismsElectron Spin Resonance Studies

Liposomes as carriers of different new lipophilic antitumour drugs: A preliminary report

F. Sampedro、J. Partika、P. Santalo 等 6 位作者1994-01-01Journal of Microencapsulation

We studied the liposome formulation characteristics of eight new lipophilic antitumour agents that have demonstrated a broad spectrum of antitumour activity in preclinical in vitro and in vivo screening models. Multilamellar vesicles were prepared by using standard evaporation/hydration methods. The drug to lipid weig…

Nanoparticle-Based Drug DeliveryHIV/AIDS drug development and treatmentMonoclonal and Polyclonal Antibodies Research

Dynamical behavior of a one-dimensional Ising model submitted to continuous heating and cooling processes

J. Javier Brey、A. Prados1994-01-01Physical review. B, Condensed matter

The evolution of a one-dimensional Ising model with Glauber dynamics and an extrinsic energy barrier, submitted to continuous cooling and heating processes, is studied. The model is shown to exhibit many of the properties observed in real glasses. Under slow cooling, the dependence of the residual energy on the coolin…

Material Dynamics and PropertiesTheoretical and Computational PhysicsAdvanced Thermodynamics and Statistical Mechanics

Aging characteristics and tensile properties of Mg-Gd-Nd-Zr and Mg-Dy-Nd-Zr alloys.

根岸 祐司、西村 卓寛、岩澤 秀 等 6 位作者1994-01-01Journal of Japan Institute of Light Metals

In this study, Mg-10mass%Gd or Dy-2 or 3mass%Nd alloys containing zirconium as a grain refinement agent were melted for the purpose of further improvements of various properties. Aging characteristics and tensile properties up to 350°C of these alloys were investigated. Hardness at peak-aging becomes higher by the add…

Magnesium Alloys: Properties and ApplicationsHydrogen Storage and MaterialsMetallurgical and Alloy Processes

Order-Disorder Transition of BaM<sub>2</sub>O<sub>4</sub> Bodies (M: La, Nd, Sm, Gd, Ho or Y) Synthesized by Sintering of BaCO<sub>3</sub>-M<sub>2</sub>O<sub>3</sub> Mixtures

Hidehiko Kobayashi、Hiroyuki Ogino、Kazumasa Nakamura 等 6 位作者1994-01-01Journal of the Ceramic Society of Japan

Sintered bodies of BaM2O4 (M: La, Nd, Sm, Gd, Ho or Y) with CaFe2O4-related structure were synthesized by sintering BaCO3-M2O3 mixtures. The temperature dependence of oxygen ionic conductivity and the relationship between the ionic radius of M3+ ions in B sites and the crystal structure of BaM2O4 were investigated. Th…

Advancements in Solid Oxide Fuel CellsMagnetic and transport properties of perovskites and related materialsRare-earth and actinide compounds

On a circuit theory approach to evaluate the stray capacitances of two coupled inductors

A. Baccigalupi、Pasquale Daponte、Domenico Grimaldi1994-01-01IEEE Transactions on Instrumentation and Measurement

This paper provides a method for evaluating three lumped equivalent capacitances which take into account the physical effects of stray capacitances in two coupled inductors. Capacitance evaluation is performed in two steps: (i) initially, the resistance and leakage inductance of each winding, together with the magneti…

Electric Motor Design and AnalysisSilicon Carbide Semiconductor TechnologiesMagnetic Properties and Applications

Characterization of spent nuclear fuel dissolver solutions and dissolution residues by inductively coupled plasma mass spectrometry

Jos� Ignacio Garc�a Alonso、Dominique Thoby-Schultzendorff、Bruno Giovanonne 等 6 位作者1994-01-01Journal of Analytical Atomic Spectrometry

The direct analysis of dissolved spent nuclear fuel by inductively coupled plasma mass spectrometry (ICP-MS) allows the elemental and isotopic composition of the irradiated fuel to be determined without any chemical separation. A qualitative evaluation was carried out on the effects of fission, β-decay and neutron-cap…

Nuclear reactor physics and engineeringRadioactive element chemistry and processingNuclear Materials and Properties

Linear electro-optic dispersion in (-)-2-(α-methylbenzylamino)-5-nitropyridine single crystals

R. T. Bailey、Grant Bourhill、F. R. Cruickshank 等 7 位作者1994-01-01Journal of Applied Physics

The variation of the linear electro-optic effect in (-)-2-(α-methylbenzylamino)-5-nitropyridine with the wavelength of the incident light at room temperature has been measured. The reduced half-wave voltages have been found to have the values 2.1, 2.8, and 6.0 kV at 488, 514.5, and 632.8 nm respectively and the corres…

Nonlinear Optical Materials ResearchPhotochemistry and Electron Transfer StudiesSolid-state spectroscopy and crystallography

Structural and vibrational properties of the octanuclear silasesquioxane C 6 H 13 (H 7 Si 8 O 12 )

Gion Calzaferri、Roman Imhof、Karl W. Törnroos1994-01-01Journal of the Chemical Society Dalton Transactions

The crystal structure of hexylheptahydrooctasilasesquioxane C6H13(H7Si8O12) has been determined by single-crystal X-ray diffraction and compared with the structures of H8Si8O12, [Co(CO)4(H7Si8O12)] and (CH3Si8O12. The monosubstituted Silasesquioxane molecules have a crystallographic C1symmetry. The local symmetry of t…

Advanced ceramic materials synthesisSynthesis and characterization of novel inorganic/organometallic compoundsSilicone and Siloxane Chemistry

Network polyester films from glycerol and dicarboxylic acids

Tsuyoshi Kiyotsukuri、Masato Kanaboshi、Naoto Tsutsumi1994-01-01Polymer International

Abstract This paper presents information on the preparation of the network polyester films from glycerol (Y g ) and aromatic dicarboxylic acids of phthalic anhydride (P), dimethyl isophthalate (I) and dimethyl terephthalate (T), as well as aliphatic dicarboxylic acids of adipic, sebacic, 1, 10‐decanedicarboxylic and 1…

Nanocomposite Films for Food Packagingbiodegradable polymer synthesis and propertiesSynthesis and properties of polymers

A method for the determination of the parameters of the hysteresis model of magnetic materials

Luca Dalessandro、Alessandro Ferrero1994-01-01IEEE Transactions on Instrumentation and Measurement

Many methods have been proposed for the determination of the hysteresis loops of magnetic materials, and many mathematical approaches have been proposed to find a good model for the hysteresis phenomenon. However, very few attempts have been made to determine the parameters of the hysteresis model experimentally. This…

Magnetic properties of thin filmsElectric Motor Design and AnalysisMagnetic Properties and Applications

Synthesis and molecular structures of a redox-related pair of lanthanide complexes

G.H. Maunder、Andrea Sella、Derek A. Tocher1994-01-01Journal of the Chemical Society Chemical Communications

The syntheses and X-ray crystal structures of the isoleptic ytterbium complexes [Yb(tdmp)2]O3SCF3, 1, and [Yb(tdmp)2], 2, are reported [tdmp = hydridotris(3,5-dimethylpyrazol-1-yl)borate]; the average metal to ligand distance increases by 0.16 Å(ca. 7%) upon reduction.

Magnetism in coordination complexesLanthanide and Transition Metal ComplexesInorganic Fluorides and Related Compounds

A mechanistic study of the oxidation of phenols in aqueous solution by oxoiron(IV) tetra(N-methylpyridyl)porphyrins. A model for horseradish peroxidase compound II?

Nicola Colclough、John R. Lindsay Smith1994-01-01Journal of the Chemical Society Perkin Transactions 2

The reaction of oxoiron(IV) tetra(2-N-methylpyridyl)porphyrin (OFeIVT2MPyP), generated from iron(III) tetra(2-N-methylpyridyl)porphyrin and tert-butyl hydroperoxide, with 3-cyanophenol in aqueous solution (pH 7.7) shows first-order dependence on the concentration of the phenol and the oxidant. The pH dependence of the…

Porphyrin and Phthalocyanine ChemistryPhotochemistry and Electron Transfer StudiesFree Radicals and Antioxidants

Oxygen transfer from Ph4PHSO5 to manganese porphyrins: kinetics and mechanism of the formation of the oxo species in homogeneous solution

Sandro Campestrini、Fulvio Di Furia、Gilles Labat 等 4 位作者1994-01-01Journal of the Chemical Society Perkin Transactions 2

The kinetics and mechanism of the oxygenation of Mn(TMP)Cl, Mn(TDCPP)Cl and Mn(Br8TMP)Cl by Ph4PhSO5 has been investigated in 1,2-dichloroethane and acetonitrile. In both solvents the reaction takes place only in the presence of species acting as axial ligands of the manganese porphyrins, e.g. imidazole or 4-tert-buty…

Magnetism in coordination complexesPorphyrin and Phthalocyanine ChemistryMetal-Catalyzed Oxygenation Mechanisms

PHASE SEPARATION AT T JUNCTIONS

Éric Hervieu、B.J. Azzopardi1994-01-01Multiphase Science and Technology

Because of the wide variety of phenomena associated with the split of two-phase flow at junction, the problem has been approached from two extreme ends. High quality annular or stratified flow and low quality, stratified or bubbly flow are considered separately. Data, phenomena and models are considered for each case.

Magnetic confinement fusion researchFusion materials and technologiesMetallurgical Processes and Thermodynamics

Protein kinase CK2 structure-function relationship: effects of the beta subunit on reconstitution and activity.

B. Boldyreff、Flavio Meggio、Lorenzo A. Pinna 等 4 位作者1994-01-01PubMed

Protein kinase CK2 subunits alpha and beta were expressed either separately or together in a bacterial expression system (pT7-7/BL21(DE3)) and purified to homogeneity. After mixing the subunits, a CK2 holoenzyme (alpha 2 beta 2) was spontaneously reconstituted, which displays identical features as the native enzyme. T…

Protein Structure and DynamicsEnzyme Structure and FunctionBiochemical and Molecular Research

Infrared optical components based on a microrelief structure

Peter Kipfer1994-01-01Optical Engineering

Several diffractive optical elements that operate in the infrared are presented. The microrelief structure is either a V-groove or binary lamellar and the features are of the size of one wavelength or below. The applications of these elements are beam deflectors, beamsplitters, beam attenuators, and polarizers.

Photonic and Optical DevicesPhotonic Crystals and ApplicationsOptical Coatings and Gratings

Phospham—A stable phosphorus‐rich flame retardant

Edwar D. D. Weil、Navin G. Patel1994-01-01Fire and Materials

Abstract Phospham is an iminophosphazene polymer of unusually high thermal stability. We have found that phospham imparts a substantial level of flame retardancy to nylon‐4,6, a high‐melting crystalline engineering thermoplastic. It did not appear to produce degradation of the polyamide in the processing temperature r…

Synthesis and characterization of novel inorganic/organometallic compoundsFlame retardant materials and properties

Mikrobielle Werkstoffzerstörung – Grundlagen: Ökonomisch‐technischer Überblick

Hans‐Curt Flemming1994-01-01Materials and Corrosion

Abstract Daß Mikroorganismen organische Werkstoffe angreifen, ist seit langem bekannt. Daß sie auch mineralische, metallische und synthetisch‐organische Werkstoffe angreifen können, ist eine relativ neue Erkenntnis. Es wird geschätzt, daß mindestens 20% aller Korrosionsschäden an Metallen und Baustoffen mikrobiell bee…

Corrosion Behavior and InhibitionMetal Extraction and BioleachingConcrete Corrosion and Durability