Science.gov (United States)

... Symonds, G. J. Wilson, and H. Zhu. 1997. Seismic stratigraphy and structural history of the Reinga Basin and ... ...

Wastenet

...Correction Discussion Editorial Letter Opinion Review Short Note Technical Note Special Issue all A Systematic Development Method for Rational Drug Design Advances in Molecular Electronic Structure Calculations Algorithms and Molecular Sciences Antimicrobial Agents Application of Density Functional Theory Applications of Density Functional Theory Applications of Molecular Dynamics Atoms in Molecules ...

UK PubMed Central (United Kingdom)

The molecular diversity of the gene encoding the outer membrane protein A (OmpA) of Haemophilus parasuis has been unclear. In this study, the structural characteristics, sequence types,...Full Text Available

UK PubMed Central (United Kingdom)

Emphasis was put on the comparative quantitative structure-activity approaches to the exploration of action mechanisms of structurally different classes of compounds showing the same type of activity...Full Text Available

UK PubMed Central (United Kingdom)

The receptor-associated protein (RAP) is a molecular chaperone that binds tightly to certain newly synthesized LDL receptor family members in the endoplasmic reticulum (ER) and facilitates their delivery...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

To establish a relationship between the molecular structure of polycarboxylates and their growth-retarding influence on barium sulfate, seeded-suspension-growth experiments were performed at various inhibitor concentrations and pH values. Two types of polycarboxylates with a molecular structure based on their polyacrylic or maleic acid were studied. The molecular structure of these compounds were varied by particle substitution with monomers containing hydroxyl, amide, and sulfonic acid, as well as hydrophobic groups. Hydrophobic groups are detrimental to good inhibitor performance, whereas the introduction of OH, NH {sub 2}, or SO {sub 3} H groups presents opportunities to enhance the inhibitor effectiveness. The sequence in performance of the compounds on barium sulfate was compared with the sequence formerly obtained for calcium sulfate dihydrate.

Energy Technology Data Exchange (ETDEWEB)

The computer aided coal structure construction system is proposed, and a computational construction example is presented. The coal structure construction engine of this system fabricates molecular structure by connecting fragments sequentially inputted through a user interface. The best structure candidate is determined using construction knowledge and partial energy evaluation every addition of one fragment, and this process is subsequently repeated. The structure evaluation engine analyzes the 3-D conformation candidate by molecular dynamics, and evaluates the conformation by determining the energy value of an optimum structure. As an example, this system was applied to construction of coal molecular structure based on the actual data of partial structure ...

UK PubMed Central (United Kingdom)

BackgroundThe exploitation of information extraction (IE), a technology aiming to provide instances of structured representations from free-form text, has been rapidly growing within...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

Peroxisome proliferator activated receptor-{gamma} (PPAR{gamma}) regulates metabolic homeostasis and adipocyte differentiation, and it is activated by oxidized and nitrated fatty acids. Here we report the crystal structure of the PPAR{gamma} ligand binding domain bound to nitrated linoleic acid, a potent endogenous ligand of PPAR{gamma}. Structural and functional studies of receptor-ligand interactions reveal the molecular basis of PPAR{gamma} discrimination of various naturally occurring fatty acid derivatives.

International Nuclear Information System (INIS)

In this study, free electron laser (FEL) with selective wavelength was used to induce structure changes of biomolecules, which were characterized by FTIR spectroscopy. For understanding of the interactions between FEL and biomolecules as well as biological tissues, the biomolecules investigated are ATP, ADP, AMP, t-RNA, D-ribose and the complex of SmCl_3-D-ribose. Their FTIR spectra before and after irradiation of FEL show molecular structure variations of the samples after irradiation of FEL, especially the rearrangement of their hydrogen bond networks. Along with the various irradiation wavelengths, irradiation time and molecular structures, the changes after irradiation are different for these molecules. In the FTIR spectra after irradiation, the phenomenon that the bands split into several peaks indicates the existence of several structures, conformations ...

British Library Electronic Table of Contents (United Kingdom)

We describe a class of organic molecular magnets based on zwitterionic molecules (betaine derivatives) possessing donor, p bridge, and acceptor groups. Using extensive electronic structure calculations we show the electronic ground-state in these systems is magnetic. In addition, we show that the large energy differences computed for the various magnetic states indicate a high Neel temperature. The quantum mechanical nature of the magnetic properties originates from the conjugated p bridge (only p electrons) in cooperation with the molecular donor-acceptor character. The exchange interactions between electron spin are strong, local, and independent on the length of the p bridge.

British Library Electronic Table of Contents (United Kingdom)

The thermodynamic characteristics of adsorption of iodobenzene, 2-iodothiophene, and 1- and 2-iodoadamantanes on the surface of graphitized thermal carbon black were determined experimentally. The influence of the special features of the molecular structure of the adsorbates on the thermodynamic characteristics of adsorption was studied. The atom-atom approximation of the semiempirical molecular-statistical theory of adsorption was used to calculate the thermodynamic characteristics of adsorption of the adsorbates using the newly determined potential function parameters of pair intermolecular interaction (?(r)) of I with C atoms of the basal graphite face. For the example of isostructural monohalogenated benzenes, thiophenes, and adamantanes, a comparative analysis of the contributions of ...

Energy Technology Data Exchange (ETDEWEB)

Chapter 5, describes some of the most important molecular methods used in the study of chromosome structure and function. The methods discussed include fragmentation of DNA, cloning, flow cytometry and chromosome sorting, is situ hybridization, polymerase chain reaction (PCR), and yeast artificial chromosomes (YACs). 18 refs., 3 figs., 1 tab.

Energy Technology Data Exchange (ETDEWEB)

Ultraviolet photoelectron spectra were measured for vanadyl phthalocyanine (VOPc) ultrathin films prepared on graphite to study effects of the molecular orientation and the electric dipole layer on the organic electronic states. VOPc has a permanent electric dipole perpendicular to the molecular plane, hence a well-defined electric dipole layer could be intentionally prepared by using the oriented monolayer. The observed binding-energy difference of the highest occupied molecular orbital (HOMO) bands between the oriented monolayer and the double layer was found to agree with the vacuum level shift, leading to a conclusion that the molecular energy level with respect to the substrate Fermi level is changed when the molecule is in the electric dipole layer.

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

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)

Recently, molecular clusters are the subject of several experimental and computational studies by means of their bonding structures. We studied, first time, small difluorine monoxide clusters such as dimer (linear, cyclic, bifurcated), trimer and tetramer structures using B3LYP variant of density functional theory with cc-pVDZ basis set. On the basis of the optimized geometry, various energy properties such as binding energy, molecular orbital energies, two and three body interaction energies have been calculated. Additionally dipole moment, polarizability, anisotropic polarizability and hyper polarizability have been calculated and compared with monomer structure.

Energy Technology Data Exchange (ETDEWEB)

The development of nano/molecular devices will require atomic-sized electrical contacts or nano metric conductors for wiring. As metal nano wires exhibit quantized conductance at room temperature, quantum transport effects will play an important role in the practical implementation of nano devices. As copper is currently used as interconnecting metal in standard microelectronics, the characterization of Cu nano wire properties deserves special attention. In this work, we show a detailed study of structural and electronic properties of atomic-sized Cu wires. In particular, we have established a complete correlation between the conductance and the structure by associating real-time atomic resolution transmission electron microscopy imaging with molecular dynamic simulations, conductance measurements and conductance calculations. Our study has revealed the structural relaxation of Cu ...

British Library Electronic Table of Contents (United Kingdom)

We report the first band structure calculations of the quasi-one-dimensional [MnTPP][TCNE] compounds (TPP?=?meso-tetraphenylporphyrinato, TCNE?=?tetracyanoethylene), based on Density Functional Theory (DFT) methods, in order to interpret the magnetic ordering in these prototypic systems. We compare and contrast the results of broken-symmetry DFT calculations for extended systems, with periodic boundary conditions, and for finite systems, magnetic dimers modeling the actual molecular magnets. By varying systematically the main angles, we are able to determine the geometry dependence of the exchange interaction. Structure?properties correlations in these charge-transfer salts reveal the determinant role of the Mn-(N?C)TCNE bond angle on the strength of the ferrimagnetic coupling between the ...

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.

Energy Technology Data Exchange (ETDEWEB)

Self-assembled monolayers (SAMs) on various metal, semiconductor or insulator substrates can be easily modified with specific functional groups of interest and have promising applications in surface wetting (hydrophobic/hydrophilic modification), tribology, corrosion protection, sensor electrodes modification, molecular and biomolecular recognition, protein adsorption, cell adhesion, and molecular- or organic-electronic device fabrications. In this paper, we highlight recent progress in the development of SAMs on solid substrates as well as their practical applications, with particular emphasis on the characterization of self-assembled aromatic thiol monolayers with different functional groups on Au(1 1 1) using synchrotron-based photoemission spectroscopy and near-edge X-ray absorption fine structure measurements. The SAM-related molecular orientation, electronic structures, and ...

Science.gov (United States)

The thermodynamic characteristics of adsorption of iodobenzene, 2-iodothiophene, and 1- and 2-iodoadamantanes on the surface of graphitized thermal carbon black were determined experimentally. The influence of the special features of the molecular structure of the adsorbates on the thermodynamic characteristics of adsorption was studied. The atom-atom approximation of the semiempirical molecular-statistical theory of adsorption was used to calculate the thermodynamic characteristics of adsorption of the adsorbates using the newly determined potential function parameters of pair intermolecular interaction (?( r)) of I with C atoms of the basal graphite face. For the example of isostructural monohalogenated benzenes, thiophenes, and adamantanes, a comparative analysis of the contributions of the F, Cl, Br, and I atoms to the thermodynamic characteristics of adsorption was performed for the nonspecific adsorption of these ...

British Library Electronic Table of Contents (United Kingdom)

The increasing environmental concern and promotion of ''green processes'' are forcing the substitution of traditional acid and base homogeneous catalysts by solid ones. Among these heterogeneous catalysts, zeolites and zeotypes can be considered as real ''green'' catalysts, due to their benign nature from an environmental point of view. The importance of these inorganic molecular sieves within the field of heterogeneous catalysis relies not only on their microporous structure and the related shape selectivity, but also on the flexibility of their chemical composition. Modification of the zeolite framework composition results in materials with acidic, basic or redox properties, whereas multifunctional catalysts can be obtained by introducing metals by ion exchange or impregnation procedures...

Energy Technology Data Exchange (ETDEWEB)

Million-atom molecular-dynamics (MD) simulations are performed to study the structure, mechanical properties, and dynamic fracture in nanophase Si{sub 3}N{sub 4}. The authors find that intercluster regions are highly disordered: 50% of Si atoms in intercluster regions are three-fold coordinated. Elastic moduli of nanophase Si{sub 3}N{sub 4} as a function of grain size and porosity are well described by a multiphase model for heterogeneous materials. The study of fracture in the nanophase Si{sub 3}N{sub 4} reveals that the system can sustain an order-of-magnitude larger external load than crystalline Si{sub 3}N{sub 4}. This is due to branching and pinning of the crack front by nanoscale microstructures.

Energy Technology Data Exchange (ETDEWEB)

The EXAFS spectra of the platinum(III) complexes Pt/sub 4/(OAc)/sub 10/(OH)/sub 2/ (I) and Pt/sub 4/ (OAc)/sub 4/(OH)/sub 8/(H/sub 2/O)/sub 2/ (II) have been investigated. It has been found by a curve-fitting method and with the aid of Fourier transformations that the shortest Pt-Pt distances are 2.61 A in complex I and 2.36 and 2.6 A in II. The values of the bond lengths obtained are consistent with the molecular structures proposed for complexes I and II, which contain skeletons of four platinum atoms in the form of a square or a rectangle, as well as with the known literature data on the lengths of Pt-Pt bonds in Pt(III) complexes.

CERN Document Server

A novel algebraic topology approach to supersymmetry (SUSY) and symmetry breaking in quantum field and quantum gravity theories is presented with a view to developing a wide range of physical applications. These include: controlled nuclear fusion and other nuclear reaction studies in quantum chromodynamics, nonlinear physics at high energy densities, dynamic Jahn-Teller effects, superfluidity, high temperature superconductors, multiple scattering by molecular systems, molecular or atomic paracrystal structures, nanomaterials, ferromagnetism in glassy materials, spin glasses, quantum phase transitions and supergravity. This approach requires a unified conceptual framework that utilizes extended symmetries and quantum groupoid, algebroid and functorial representations of non-Abelian higher dimensional structures pertinent to quantized spacetime topology and state space geometry of quantum operator ...

Energy Technology Data Exchange (ETDEWEB)

Here we present evidence that in water/acetonitrile solvent detailed structural and dynamic information can be obtained for important proteins that are naturally present as oligomers under native conditions. An NMR-derived human insulin monomer structure in H{sub 2}O/CD{sub 3}CN, 65/35 vol%, pH 3.6 is presented and compared with the available X-ray structure of a monomer that forms part of a hexamer (Acta Crystallogr. 2003 Sec. D59, 474) and with NMR structures in water and organic cosolvent. Detailed analysis using PFGSE NMR, temperature-dependent NMR, dilution experiments and CSI proves that the structure is monomeric in the concentration and temperature ranges 0.1-3 mM and 10-30 deg. C, respectively. The presence of long-range interstrand NOEs, as found in the crystal structure of the monomer, provides the evidence for conservation of the tertiary ...

Energy Technology Data Exchange (ETDEWEB)

Lectin is a generic name of sugar binding protein in living organisms. With an objective to clarify physiological functions of lectin in marine invertebrates and utilize it as a useful material in the bio-chemical industry, studies were carried out on the chemical structure, distribution in living organisms and structural changes of lectin. Lectin is involved with such physiological actions as immunity reactions, generation and differentiation, Ca fixation and symbiosis. Lectin is one of the main components of lymph fluid in shellfish and crustacean, and is a multi-functional polymer that is related with foreign substance recognition, Ca transport, and shell formation. Lectin of a certain kind shows strong actions to accelerate cell division. Organs and cells were cultivated for lectin producing organs and lectin producing cells to verify the production thereof. Elucidation was attempted in a molecular level on such ...

UK PubMed Central (United Kingdom)

The biological actions of juvenile hormones are well studied; they regulate almost all aspects of an insect’s life. However, the molecular actions of these hormones are not well understood....Full Text Available

British Library Electronic Table of Contents (United Kingdom)

The etching method developed made it possible to observe under the microscope the finest components of the anatomical structure of coal-forming plants. The dependence of the effectiveness of etching of tissues on the concentrations of geopolymers (protocellulose and protolignin) in them was found. The study of tissues of this kind by the methods of local analysis (for example, X-ray microanalysis) allowed us to obtain the characteristics of the above geopolymers and to use them for the identification of the primary biochemical composition of fossil organic matter.

Energy Technology Data Exchange (ETDEWEB)

We present a formulation of ab initio electronic structure calculations in a finite magnetic field, which retains the simplicity and efficiency of techniques widely used in first principles molecular dynamics simulations, based on plane-wave basis sets and Fourier transforms. In addition we discuss results obtained with this method for the energy spectrum of interacting electrons in quantum wells, and for the electronic properties of dense fluid deuterium in a uniform magnetic field.

Energy Technology Data Exchange (ETDEWEB)

The authors continued their efforts in studying the mechanism of carbalkoxylation of {sigma}-vinyls bound to platinum(II). In this work, the focus was specifically on the reductive elimination of {alpha},{beta}-unsaturated carboxylic esters form the carbonylated, alkoylated intermediates. Crystal structures of the carbonylated (12) and alkoxylated (13) intermediates were reported. Kinetic and NMR studies indicate that reductive elimination proceeds via a preequilibration involving phosphine dissociation, followed by a rate-determining trans-cis isomerization. 35 refs., 3 figs., 5 tabs.

Science.gov (United States)

The total area ( s m) of Voronoi-Dirichlet polyhedron faces corresponding to all intermolecular contacts of one molecule in the structure of crystals and the total volume of pyramids ( V m) built on such faces and containing the nuclei of atoms participating in intermolecular contacts in their vertices were determined for 19 unsaturated hydrocarbons. The differential molar heat of adsorption of the hydrocarbons on graphitized thermal carbon black was found to be linearly related to the s m or V m integral parameters of their Voronoi-Dirichlet polyhedra. Aromatic hydrocarbons on the one hand and saturated hydrocarbons, olefins, and acetylene on the other are characterized by different dependences because of the special shapes of their molecular Voronoi-Dirichlet polyhedra.

Science.gov (United States)

An attempt to gain an understanding of the formation mechanism of these 'soot-like' materials has been made by means of tracing the changes in the molecular-mass distribution and molecular structure of the NMP-extractable materials from an injectant coal as well as its partially gasified chars and its pyrolytic tars. Variations in the SEC chromatograms provide clues about changes in the apparent molecular-mass distributions of these NMP extracts. Results suggest that the build-up of 'soot-like' materials follows from the secondary reactions of tars evolved from the injectant coal. The likely secondary-reaction pathways have been probed by collating structural information on these NMP extracts. The time-resolved 13-16 and 22-25 min elution fractions from the SEC column have been characterized using UV fluorescence (UV F) spectroscopy. Greater ...

British Library Electronic Table of Contents (United Kingdom)

The thermodynamic characteristics of sorption of the isomeric tricyclo[5.2.1.02.6]decane (tetrahydrodicyclopentadiene, TDCPD) molecules were for the first time determined experimentally and by molecular statistical methods under the conditions of gas-adsorption chromatography on graphitized thermal carbon black and gas-liquid chromatography on stationary liquid phases of different polarities (Apiezon L and Carbowax 20M). The effects of the chemical nature of sorbents on the retention of the TDCPD isomers are considered. A procedure for calculating the thermodynamic characteristics of adsorption of molecules with a complex structure is suggested within the framework of the atom-atom approximation of the semiempirical molecular statistical theory of adsorption for the example of isostructura...

British Library Electronic Table of Contents (United Kingdom)

All-atom molecular dynamics simulations were used to study the morphology of polymer/inorganic composite particles prepared by heterocoagulation. The results were also compared to those of our previous study of the preparation of TiO2/poly(acrylic acid-co-methyl methacrylate) and Fe3O4/polystyrene composite particles. In the simulation system, polymer or inorganic particles were simulated by surface-charge-modified C60 or Na atoms. Through a combination of analysis of the radial distribution functions of charged atoms and snapshots of the equilibrated structure, three kinds of particle distributions were observed under different conditions. When the polymer and inorganic particles had opposite surface charges and their sizes were very different, the composite morphology showed a core-shell...

British Library Electronic Table of Contents (United Kingdom)

The comprehensive theoretical and experimental study of the adsorption of water and methanol molecules on active sites (carboxyl and phenol hydroxyl groups) on the graphitized thermal carbon black is performed. It is shown that microclusters formed upon the adsorption of these molecules on such sites are characterized by the cyclic structure comprising 4?5 molecules similar to that whose existence was revealed previously in liquid water and on the surface of silver iodide. The analysis of the studied adsorption clusters demonstrated that the formation of such cycles is governed primarily by the hydrogen bonding; however, a definite role is played also by energy effects associated with the changes in the state of molecular motion during adsorption. It is shown that the generalized Langmuir ...

International Nuclear Information System (INIS)

Single-crystal neutron diffraction has been used to observe the interactions between deuterated ethanol (CD3CD2OH) and lysozyme in triclinic crystals of hen egg white lysozyme soaked in 25% (v/v) ethanol solutions. A total of 6047 observed reflections to a resolution of 2 A were used, and 13 possible ethanol sites were identified. The three highest occupied sites are close to locations for bromoethanol found in an earlier study by Yonath et al. [Yonath, A., Podjarny, A., Honig, B., Traub, W., Sielecki, A., Herzberg, O., and Moult, J. (1978) Biophys. Struct. Mech. 4, 27-36]. Structure refinements including a model for the flat solvent lead to a final crystallographic agreement factor of 0.097. Comparison with earlier neutron studies on triclinic lysozyme showed that neither the molecular structure nor the thermal motions were affected significantly by the ethanol. A detailed analysis of the ethanol-lysozyme contacts showed ...

Energy Technology Data Exchange (ETDEWEB)

We report the results of ab initio calculations of cross sections and molecular-frame photoelectron angular distributions for C 1s ionization of CO2, and propose a mechanism for the recently observed asymmetry of those angular distributions with respect to the CO^+and O^+ions produced by subsequent Auger decay. The fixed-nuclei, photoionization amplitudes were constructed using variationally obtained electron-molecular ion scattering wave functions. We have also carried out electronic structure calculations which identify a dissociative state of the CO2^++ dication that is likely populated following Auger decay and which leads to O^+ + CO^+ fragment ions. We show that a proper accounting of vibrational motion in the computation of the photoelectron angular distributions, along with reasonable assumptions about the nuclear dissociation dynamics, gives results in good agreement with recent experimental observations. We also ...

Energy Technology Data Exchange (ETDEWEB)

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, we used as constraints ...

International Nuclear Information System (INIS)

Cluster calculations of the electronic structure and charge distribution in V_3Si have been performed using two different molecular orbital methods: a semiempirical LCAO and the MS X#alpha# model. The results are compared with X-ray emission spectra and band structure calculations. An analysis of the calculated electronic distribution reveals a charge transfer from Si-atoms to V-atoms, the additional charge on a V-atom being 0.6e (LCAO) and 0.4e (MS X#alpha# method). The results are in good agreement with experiment, which indicates that the cluster approach is adequate for the description of charge distributions and spectra characteristics of the A-15 compounds. (author).

Science.gov (United States)

The thermodynamic characteristics of sorption of the isomeric tricyclo[5.2.1.02.6]decane (tetrahydrodicyclopentadiene, TDCPD) molecules were for the first time determined experimentally and by molecular statistical methods under the conditions of gas-adsorption chromatography on graphitized thermal carbon black and gas-liquid chromatography on stationary liquid phases of different polarities (Apiezon L and Carbowax 20M). The effects of the chemical nature of sorbents on the retention of the TDCPD isomers are considered. A procedure for calculating the thermodynamic characteristics of adsorption of molecules with a complex structure is suggested within the framework of the atom-atom approximation of the semiempirical molecular statistical theory of adsorption for the example of isostructural norbornane molecules. The procedure involves simultaneous variation of geometric parameters and refinement of the parameters that ...

Energy Technology Data Exchange (ETDEWEB)

Theoretical and experimental studies have been carried out on the combustion of azide polymers used as a binder in high-energy propellants. AMMO (3-azidemethyl-3`-methyloxetane) is one of the energetic azide polymers which contain N3 groups in their molecular structures. EDNA (ethylenedinitramine) is a linear nitramine which has modest properties in the flame temperature and the molecular weight of burned gases as compared with HMX (cyclotetramethylenetetranitramine) and NQ (nitroguanidine). In this study, the burning rate characteristics of azide/nitramine propellants were investigated in order to gain a wide spectrum of burning rate. As a result, the burning rate of AMMO/EDNA propellant is higher than that of AMMO/HMX propellant and the pressure exponent of AMMO/EDNA propellant is lower than that of AMMO/HMX propellant. Both AMMO/EDNA and AMMO/HMX propellants exhibited the same combustion wave ...

British Library Electronic Table of Contents (United Kingdom)

The mammalian circadian timing system is organized into hierarchical structures with a central clock in the suprachiasmatic nucleus (SCN) and subsidiary peripheral oscillators. After the discovery of the local clockwork in peripheral organs and tissues, which have a molecular makeup similar to the central pacemaker SCN, uncovering the roles of the peripheral clock in the rhythmic physiology has been an emerging goal in chronobiology. Glucocorticoid (GC) is a multifunctional adrenal steroid hormone that shows a robust circadian rhythm. The daily GC rhythm has long been thought to be governed by the SCN via the hypothalamus-pituitary-adrenal neuroendocrine axis. Recent findings, however, indicate that multiple regulatory mechanisms, including the adrenal intrinsic mechanism by the peripheral...

Energy Technology Data Exchange (ETDEWEB)

The solvation properties of a chlorine ion in small water clusters are investigated using state-of-the-art statistical mechanics. The simulations employ the polarizable water model developed recently by Dang [J. Chem. Phys. [bold 97], 2659 (1992)]. The ion--water interaction potentials are defined such that the successive binding energies for the ionic clusters, and the solvation enthalpy, bulk vertical binding energy, and structural properties of the aqueous solution agree with the best available results obtained from experiments. Simulated vertical electron binding energies of the ionic clusters Cl[sup [minus

Energy Technology Data Exchange (ETDEWEB)

Focussed ion beam (FIB) technology has the advantage of being a maskless process compatible with UHV processing. This makes it attractive for use in in situ processing and has been applied to the fabrication of various mesoscopic structures. The present paper reviews these results whilst putting emphasis on in situ processing by a combined FIB and molecular beam epitaxy system. The typical performance of present FIB systems is also presented. In order to utilize the potential advantages of FIB processing, reduction of damage and improvement of throughput are important, and much effort has been devoted to developing processing techniques which require a reduced dose. The importance of low-energy FIB is discussed. (author).

International Nuclear Information System (INIS)

Mass spectrometry was instrumental in the discovery of the fullerenes and the characterization of their special structure (truncated icosahedron). High resolution and high sensitivity mass spectrometry in combination with a crossed molecular beam/electron beam ion source is used here to study a further, very unique property of singly and multiply charged fullerene ions (up to Z=7), i.e. their strong resilience towards decomposition via sequential C_2 evaporation and via Coulomb explosion, respectively. (author).

International Nuclear Information System (INIS)

The phase transition behaviour of polyethylene-b-poly(ethylene oxide) (PE-b-PEO) diblock copolymer with relatively short chain lengths has been studied on the basis of temperature dependent infrared and Raman spectral measurements and synchrotron WAXD/SAXS simultaneous measurements, from which the concrete structural changes were deduced successfully from the various levels of molecular chain conformation, chain packing mode and higher-order structure. The higher-order structure has been found to transform between lamella, perforated lamella, gyroid, cylinder and sphere structures. The inner structural changes occurring in the polyethylene and poly(ethylene oxide) parts have been related with these morphological changes. The morphological transition from lamella to gyroid occurs with keeping the crystalline state of polyethylene parts. This apparently curious ...

British Library Electronic Table of Contents (United Kingdom)

Comparative patterns of equilibrium adsorption of argon on the surface of graphitized thermal carbon black (GCB) and the inhomogeneous surfaces of nongraphitized carbon black and silica at 77 and 87.3 K were considered. It was shown that argon acquires the properties of a special phase with a layered structure and exhibits two-dimensional phase transitions with the formation of crystal-like layers near the homogeneous surface of GCB even at a temperature exceeding the triple point. However, already at a distance of three-four molecular diameters from the surface, adsorbed argon behaves as a bulk phase in a weak external field. The defect surface of nongraphitized carbon black and the amorphous surface structure of silica destroy the longrange order of adsorbed argon and lower its solidific...

Energy Technology Data Exchange (ETDEWEB)

On efficient glass capillary columns packed with graphitized thermal carbon black (GTCB) the stereoisomers of aromatic and saturated tricyclic hydrocarbons are completely separated and identified. The Henry's adsorption constants of the individual isomers were determined from mixture at different temperatures. Five isomers of perhydroanthracene, five isomers of perhydrofluorene, two isomers of perhydrophenalene, four isomers of perhydroacenaphthene, as well as phenalene, dihydrophenalene, acenaphthene and acenaphthylene were investigated. The increase of the hydrogenization degree of unsaturated tricyclic hydrocarbons reduces the retention. Among the saturated tricyclic isomers the retention becomes shorter with the larger bending of the molecules, i.e. from the molecule having more equatorial bonds to the molecules having more axial connections. The experimentally determined Henry's constants were qualitatively compared with the structure of the ...

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 ...

KoreaScience (Korea)

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Energy Technology Data Exchange (ETDEWEB)

A series of first principles molecular dynamics and Monte Carlo simulations were carried out for liquid water to assess the validity and reproducibility of different sampling approaches. These simulations include Car-Parrinello molecular dynamics simulations using the program CPMD with different values of the fictitious electron mass in the microcanonical and canonical ensembles, Born-Oppenheimer molecular dynamics using the programs CPMD and CP2K in the microcanonical ensemble, and Metropolis Monte Carlo using CP2K in the canonical ensemble. With the exception of one simulation for 128 water molecules, all other simulations were carried out for systems consisting of 64 molecules. It is found that the structural and thermodynamic properties of these simulations are in excellent agreement with each other as long as adiabatic sampling is maintained in the Car-Parrinello molecular ...

Wastenet

...specialised laboratories for pharmaceutics, tissue culture and molecular biology Excellent Laboratory Facilities Tissue Culture Facilities Molecular Biology Laboratory ...

Science.gov (United States)

Understanding the influence of interfacial structures on the nanoarchitecture mechanical properties is of particular importance for its mechanical applications. Due to a small size of constituting nanostructural units and a consequently high volume ratio of such interfacial regions, this question becomes crucial for the overall mechanical performance. Boron nitride bamboo-like nanotubes, called hereafter boron nitride nanobamboos (BNNBs), are composed of short BN nanotubular segments with specific interfaces at the bamboo-shaped joints. In this work, the mechanical properties of such structures are investigated by using direct in situ transmission electron microscopy tensile tests and molecular dynamics simulations. The mechanical properties and deformation behaviors are correlated with the interfacial structure under atomic resolution, and a geometry strengthening effect is clearly demonstrated. Due to ...

Energy Technology Data Exchange (ETDEWEB)

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 ...

Science.gov (United States)

Endothelial dysfunction is involved in radiation responses in many normal tissues, including intestine. Endothelium-directed interventions ameliorate intestinal radiation injury (radiation enteropathy) in animal models, and anecdotal reports also suggest a beneficial effect of heparin. This study assessed low molecular weight heparin as an intestinal radiation response modifier. Rats underwent localized small bowel irradiation. Groups of rats were treated with saline, nadroparin (3 mg/kg/d), or a non-anticoagulant heparin (SR80258, 3 mg/kg/d), from 3 days before to 2 weeks after irradiation. The intestinal radiation response was assessed 2 weeks and 6 weeks after irradiation using quantitative histology; morphometry, and cellular and molecular end-points. Compared to vehicle-treated controls, nadroparin significantly exacerbated structural radiation injury, neutrophil infiltration, and TGFbeta and collagen I ...

Science.gov (United States)

The influence of low-frequency electromagnetic field irradiating by high-voltage transmission lines on signal transduction of cell in spleen cells of the rates have been studied by molecular-biology techniques. The spleen cells are extracted from skilled rates, which are exposed in the electromagnetic field of high-voltage transmission lines with 4000 V/m and 0.09-0.1 G about 400 days. The quantity or level of phosphorylation of signal transducer and activator of transcription (STAT3) in JAK-STAT signal transduction pathway of spleen cells, which are stimulated and unstimulated by IL-2, respectively, are detected by the immunoblotting and immunobiochemistry. The results show that the expression of phospho-STAT3 in spleen cell stimulated by IL-2 differ not from that in the unstimulated cell. The former is significantly large than the latter. This shows that signal transduction of cell is affected by this electromagnetic field. The spectra of infrared absorption for ...

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Poly(methyl methacrylate), PMMA, Acrigel, a Brazilian polymer, is used in the manufacture of medical supplies sterelizable by ionizing radiation. However, when PMMA is gamma-irradiated it undergoes main chain scissions, which promote molecular degradation causing reduction in its mechanical properties. Therefore, radiolytic of PMMA is important for it to become commercially radiosterizable. In this work some commercial additives, originally used in photo-and thermo-oxidate stabilization of polymers, were tested. Only two additives, type HALS (Hindered Amine Light Stabilizer), denoted Scavenger, showed a good protective quality. The investigation of radiation-induced main scissions was carried out by viscosimetric method. The most effective additive, added to the polymer system at 0.3 w/w%, promotes a great molecular radioprotection of 93%. That means a reduction of G-value (scissions/100 eV) from 0.611 to 0.053. In addition, the glassy ...

International Nuclear Information System (INIS)

New oxomolybdenum(V) complexes MoOClL (where LH_2 = Schiff base) derived from ethanolamine and salicylaldehyde, 5-chlorosalicylaldehyde, 5-bromosalicylaldehyde, 5-nitrosalicylaldehyde, 3-ethoxysalicylaldehyde and 2-hydroxy-1-naphthaldehyde have been synthesized and characterised by elemental analyses, conductance, molecular weight, i.r. and electronic spectra and magnetic measurements. The Schiff bases behave as dibasic tridentate ONO donor ligands. The complexes are non-electrolytes and dimers. The complexes exhibit subnormal magnetic moments and are involved in antiferromagnetic exchange with S = 0 ground state. The complexes exhibit electronic spectral bands at ca. 13000 and ca. 17000 cm"-"1 due to the transitions dsub(xy)->dsub(xz,yz) ("2B_2->"2E) and dsub(xy)->dsub(x2-y2) ("2B_2->"2B_1), respectively. The #nu#(Mo=O) frequency of the complexes is observed in the 900-970 cm"-"1 region. On the basis of the magnetic susceptibility, i.r. and ...

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In order to develop a high-efficiency coal pyrolysis method, flash pyrolysis was experimented on slurry prepared by using liquid-phase oxidation reformed coal and a methanol-based solvent mixture. Australian Morwell coal was used for the experiment. The oxidized coal, into which carboxyl groups have been introduced, has the condensation structure relaxed largely, and becomes highly fluid slurry by means of the solvent. Char production can be suppressed by making the oxidation-pretreated coal into slurry, resulting in drastically improved pyrolytic conversion. The slurry was divided into dissolved solution, dried substance, extracted residue, and residual slurry, which were pyrolized independently. The dissolved solution showed very high conversion. Improvement in the conversion is contributed by separating the dissolved substances (coal macromolecules) at molecular levels, coagulating the molecules, suppressing cross-link formation, and ...

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We have performed a detailed analysis of water clustering and percolation in hydrated Nafion configurations generated by classical molecular dynamics simulations. Our results show that at low hydration levels H2O molecules are isolated and a continuous hydrogen-bonded network forms as the hydration level is increased. Our quantitative analysis has established a hydration level (?) between 5 and 6 H2O/SO3- as the percolation threshold of Nafion. We have also examined the effect of such a network on proton transport by studying the structural diffusion of protons using the quantum hopping molecular dynamics method. The mean residence time of the proton on a water molecule decreases by two orders of magnitude when the ? value is increased from 5 to 15. The proton diffusion coefficient in Nafion at a ? value of 15 is about 1.1x10-5 cm2/s in agreement with experiment. The results provide quantitative atomic-level evidence of ...

British Library Electronic Table of Contents (United Kingdom)

Copper(II) complex coordinated with cyclam-type macrocyclic tetramine, C-meso-1,5,8,12-tetramethyl-1,4,8,11-tetraazacyclotetradecane (2Cdmc) has been synthesized and characterized by single crystal X-ray crystallographic analysis and UV?Vis absorption spectra. Solved molecular structure of [Cu(2Cdmc)(H2O)]Cl2?2H2O (1) revealed that macrocyclic ligand 2Cdmc was in the most stable trans-III structure, but the C-methyl groups of 2Cdmc adopted energetically unfavorable axial configuration (C-axial). This complex 1 is the second example of complex of cyclam-type tetramine with only axially oriented C-methyl groups. This complex adopted five-coordinated square-pyramidal geometry with one water molecule occupying one of the two apical sites. Network of hydrogen bonds involving counter anions (Cl?...

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The structure and vibrational properties of high voltage cathode materials, namely LiNi{sub 1-y}CO{sub y}VO{sub 4} solid solution with (0{<=}y{<=}1), have been studied using X-ray diffraction, Raman scattering and FTIR measurements. Rietveld refinements show that LiNi{sub 1-y}Co{sub y}VO{sub 4} vanadates belong to the inverse spinel structure with Fd3m(O{sup 7}{sub h}) space group. Analysis of Raman spectra has been carried out in the molecular approximation using a local environment model including VO{sub 4} tetrahedra, (Ni, Co)O{sub 6} and LiO{sub 6} octahedra as vibrational local units. (orig.)

International Nuclear Information System (INIS)

The cell's cytoskeleton, providing the cell with structure and shape, consists of a complex array of structural proteins, including microtubules, microfilaments and intermediate filaments. Intermediate filaments play a crucial role in mechanotransduction and in providing mechanical stability to cells, in particular under large deformation. By utilizing molecular simulation, here we report a nanomechanical analysis of vimentin intermediate filament dimers, the basic building blocks of intermediate filaments. We describe a detailed analysis of the mechanical properties and associated deformation mechanisms, and find that mechanical stretch induces a transition from alpha-helices to beta-sheets, a phenomenon known as alpha-beta transition. A comparison of the Young's modulus predicted from simulation with experimental measurements is provided, and good agreement is found. We present an analysis of ...

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In relation to coal liquefaction, the effect of inorganic minerals on liquefaction reactivity and the effect of hydrofluoric acid (HF) treatment on organic molecular structure of coals were studied by demineralization of low-rank coals in HCl or HF solution. In experiment, Taiheiyo coal specimen was deashed in HCl solution at 25-70{degree}C for 6 hours while agitating, and in addition, deashed in HF solution. Hydrogenolysis of the deashed coal specimen was conducted using tetralin or methylnaphthalene as solvent under initial hydrogen pressure of 1.96MPa at reaction temperature of 693K for 60min. The experimental results are as follows. The ash content of Taiheiyo coal hardly offers catalysis in hydrogenolysis reaction. Carboxyl group increases in demineralization of coal because of breakage of bridged bonds. Organic structure of coal changes by demineralization in dense HF solution. Change in organic ...

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We have determined the actual RNA sequence of four mitochondrial genes: pcf, nad3, rps12, and coxII. Because plant mitochondrial proteins cannot be predicted from DNA sequences, the actual primary structures of the encoded proteins were unknown. We have gained information concerning the process of RNA editing. Editing can occur before splicing. Our data is consistent with the hypothesis that RNA editing is not simultaneous with transcription. Unlike other systems, the process of editing in plant does not exhibit a discernable direction. As a result of our RNA editing studies, we have produced a number of clones of the proper coding regions tube used for incorporating these mitochondrial genes into the nucleus. 6 refs., 4 figs.

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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 ...

International Nuclear Information System (INIS)

Layer-by-layer formation for #pi#-conjugated azomethine multilayers bonded on substrates was investigated. The multilayers were synthesized using ethanol (EtOH) and dichloromethane (DCM) as reaction solvents. The multilayer characteristics were analyzed using UV-vis absorption spectroscopy, ellipsometric thickness, and atomic force microscopy. The absorption spectra and ellipsometric thicknesses of multilayers formed using EtOH and DCM were compared. The results indicate that EtOH is more suitable than DCM for such layer-by-layer formation. In addition, bandgaps estimated from the absorption edge of multilayers were investigated. The results indicate that the bandgap decreases as the number of benzene rings contained in the molecular chain of the multilayer increases. Also, a multilayer with four benzene rings bonded on a substrate had a bandgap close to that of a polymer with a similar chemical structure.

British Library Electronic Table of Contents (United Kingdom)

A cyclic hexapeptide, annomuricatin A (the molecular formula: C27H38N6O7), was isolated from the seeds of Annona muricata. The types and sequence of the amino acids were confirmed by X-ray diffraction analysis. The stereochemistry of the title cyclopeptide was clarified by X-ray crystallographic study. The backbone contains two b-turns, one is type I b-turn and the other is type II, which are stabilized by two transannular 41 backbone hydrogen bonds between Ala and Phe. There are intermolecular hydrogen bonds between the cyclopeptide and the solvent molecules which maintained the steady spatial arrangement in crystal.

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Various chemical, physical, and mechanical methods to prevent unwanted deposition of mineral scale are described. The suitability of the different methods, which largely depends on the specific features and requirements of the system involved, is discussed. Special emphasis is placed upon the threshold treatment, where the growth process is retarded by the addition of trace amounts of growth inhibitors. Growth experiments have been performed on barium sulfate and calcium sulfate dihydrate seed crystals, suspended in a supersaturated solution with and without organic bisphosphonates as inhibitors. Two methods are selected for the analysis of the growth data. A degree of inhibition is defined to obtain a quantitative description of the influence of a growth inhibitor on the growth rate of the crystals. In addition the influence of the molecular structure of various bisphosphonates with different substituents is shown. The effect of a ...

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This renewal request for DOE grant DE-FG02-86ER45238, is dedicated to providing a complete thermodynamic profile of solids fluids, and fluid mixtures, over a wide range of temperatures and pressures. We are partially motivated by technological interest in detonation, combustion, superhard high pressure materials, and high temperature superconductors, which are important components of interest of various DOE laboratories. Our work on fluids and solids, composed of simple molecules, involves the determination of structures, phase transitions, pressure-volume relations, phonon, vibron, and libron modes of excitation, sound velocities, specific heats, thermal expansion, virial coefficients, sublimation energies, and orientational translational, and magnetic correlations. We hope that the study of these systems under extreme thermodynamic conditions will lead to exotic new materials of value, as well as enhanced fundamental understanding.

International Nuclear Information System (INIS)

Positron emission tomography (PET) is the gold standard for non-invasive assessment of myocardial viability and allows accurate detection of coronary artery disease by assessment of myocardial perfusion. Magnetic resonance imaging (MRI) provides high resolution anatomical images that allow accurate evaluation of ventricular structure and function together with detection of myocardial infarction. Potential hybrid PET/MR tomography may potentially facilitate the combination of information from these imaging modalities in cardiology. Furthermore, the combination of anatomical MRI images with the high sensitivity of PET for detecting molecular targets may extent the application of these modalities to the characterization of atherosclerotic plaques and to the evaluation of angiogenetic or stem cell therapies, for example. This article reviews studies using MRI and PET in parallel to compare their performance in cardiac applications together with the ...

British Library Electronic Table of Contents (United Kingdom)

Monocelis lineata is a complex of cryptic species (three in the Mediterranean and one in the Atlantic) widespread in midlittoral habitats. Throughout the range, populations with or without an ocular pigmented shield are found. We investigated the genetic structure of the North-East Atlantic populations with the aim of shedding light on their phylogeography and reconstructing possible patterns of recolonization after the Wrmian glaciation. Fourteen samples were investigated using cytochrome c oxidase subunit I (COI) and 13 by inter-simple sequence repeats (ISSRs). COI did not exhibit a clear pattern of decreased genetic diversity along a latitudinal gradient. Populations from Ferrol (Spain), Doolin (Ireland), and Helsingr (Denmark) showed a higher genetic variability, whereas a reduction in...

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Investigates polarographically determined capacitative curves of Soviet anthracite (Removsk seam) in solutions of KCl, HCl, phenol, propyl, butyl, amyl and hexyl alcohols. The curves were found to be asymmetric and to raise quickly in their cathode range. Their dependence on electrolyte concentration and displacements of their zero charge points were observed. Displacement values of zero charge potential were tabulated for organic compounds. It was possible to calculate displacements taking the non-uniformity of coal structure into account. It was further possible to assess surface interactions between coal and adsorbed molecules from the viewpoint of molecular energy. Orientation of phenol and alcohol molecules on the coal surface is also pointed out. 10 refs.

CERN Document Server

Particle accelerators are constructed and operated for a wide variety of applications. In particle physics - the branch of physics that studies the elementary constituents of matter and forces between them - high energy accelerators are used to look deep into the structure of matter. Medical particle accelerators are used for example in medicine to treat tumours [31], in imaging techniques such as Positron Emission Tomography (PET) [24], or for the radio-isotopes production. They also serve in many other industrial branches, e.g. geology, radiocarbon dating [39], molecular complex spectroscopy, lithography, food preservation etc. The eld of accelerator technology draws knowledge and expertise from a wide range of scientic disciplines and uses the latest technical knowledge. The incomplete list of covered disciplines includes mathematics, physics, electronics, computing, electromagnetic eld technology, microwave technology, cryogenics, vacuum ...

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A galactose-specific seed lectin was purified from the legume Spatholobus parviflorus and crystallized using the hanging-drop vapour-diffusion technique. Thecrystals belonged to space group P1, with unit-cell parameters a = 60.998, b=60.792, c = 78.179-, = 101.32, = 91.38, = 104.32. X-ray diffraction data were collected under cryoconditions (100-K) to a resolution of 2.04- using a MAR image-plate detector system mounted on a rotating-anode X-ray (Cu-K) generator. Molecular replacement using legume-lectin coordinates as a search model gave a tetrameric structure.

International Nuclear Information System (INIS)

Molecular cluster predictions for electronic energy levels, wave functions, momentum densities, and Compton profiles of VO and VO_2 are examined within the Hartree-Fock-Slater model. VO_6 clusters are treated in O/subh/, D_4/subh/, and D_2/subh/ symmetry to obtain quantitative relations between distortion parameters and level shifts and splittings. Effects of the crystal environment are taken into account by a potential field. Results for VO are consistent with the augmented plane-wave band calculation of Mattheiss and x-ray emission data; the VO_2 levels are in good agreement with x-ray photoelectron spectroscopy data. A sizable anisotropy is predicted for the Compton profile of VO and VO_2.

Science.gov (United States)

The progress of laboratory studies on the removal of NO/sub x/ and SO/sub 2/ with zeolite molecular sieves is reported. The trademark of these zeolite molecular sieves is Zeolon. (LK)

UK PubMed Central (United Kingdom)

Functionalizing of single molecules on surfaces has manifested great potential for bottom-up construction of complex devices on a molecular scale. We discuss the growth mechanism for the initial layers...Full Text Available

International Nuclear Information System (INIS)

Acanthamoeba castellanii myosins IA and IB demonstrate the catalytic properties of a myosin and can support analogues of contractile and motile activity in vitro, but their single, low molecular weight heavy chains, roughly globular shapes, and inabilities to self-assemble into filaments make them structurally atypical myosins. The authors present the complete amino acid sequence of the 128-kDa myosin IB heavy chain, which they deduced from the nucleotide sequence of the gene and which reveals that the polypeptide is a fusion of myosin-like and non-myosin-like sequences. Specifically, the amino-terminal #approx# 76 kDa of amino acid sequence is highly similar to the globular head sequences of conventional myosins. By contrast, the remaining #approx# 51 kDa of sequence shows no similarity to any portion of conventional myosin sequences, contains regions that are rich in glycine, proline, and alanine residues, and lacks the distinctive sequence ...

UK PubMed Central (United Kingdom)

Woolfolk, C. A. (University of Washington, Seattle). Reduction of inorganic compounds with molecular hydrogen by Micrococcus lactilyticus. II. Stoichiometry with inorganic...Full Text Available

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With the improvements accomplished during the past 15 years in detection techniques and instrumentation and with the opening of space exploration, molecular spectroscopy has become a very efficient way to probe planetary atmospheres.

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... 041889 Molecular Cloning and Characterization of Three Novel Lysozyme-Like Genes, Predominantly Expressed in the Male Reproducti...

UK PubMed Central (United Kingdom)

BackgroundMany molecules of interest are flexible and undergo significant shape deformation as part of their function, but most existing methods of molecular shape comparison (MSC)...Full Text Available

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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.

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A number of fragment ion onsets from the photoionization of CH/sub 3/SCCSCH/sub 3/ and CH/sub 3/SSSCH/sub 3/ have been measured. In addition, our experiment has been converted to a molecular beam source which will increase the precision of our measurements. Exhaustive oxidation of the divalent sulfur to sulfonic acids serves to quench the effects of quadrupolar broadening and thereby allowing for quantitative evaluation of structurally similar sulfonic acids. W/sub 1/2/ are reduced to < 25 Hz at 19 MHz (57,500 Gauss). Electronegative substituents shield the /sup 33/S nucleus perhaps imploying more efficient 2p-3d..pi.. backbonding between sulfur and oxygen. ..cap alpha..-Hetero substituents of sulfonyl groups do not influence the shift of the /sup 33/S to a dramatic extent. The exception is the dianion of thiosulfate compared to the dianion of sulfate. Lanthanide shift reagents, (Eu(fod)/sub 3/), are potentially useful in distinguishing ...

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The objective of our research was to obtain fundamental information regarding the functional dependence of the diffusion coefficient of coal molecules on the ratio of molecule to pore diameter. That is, the objective of our study was to examine the effect of molecule size and configuration on hindered diffusion of coal macromolecules through as porous medium. To best accomplish this task, we circumvented the complexities of an actual porous catalyst by using a well defined porous matrix with uniform capillaric pores, i.e., a track-etched membrane. In this way, useful information was obtained regarding the relationship of molecular size and configuration on the diffusion rate of coal derived macromolecules through a pore structure with known geometry. Similar studies were performed using a pellet formed of porous alumina, to provide a link between the idealized membranes and the actual complex pore structure of real catalyst ...

British Library Electronic Table of Contents (United Kingdom)

Abstract We present the first numerical,-N-body, hydrodynamical, chemical simulations of cosmic structure formation in the framework of non-Gaussian models. We study the impact of primordial non-Gaussianities on early chemistry (e-, H, H+, H-, He, He+, He++, H2, H+2, D, D+, HD, HeH+), molecular and atomic gas cooling, star formation, metal (C, O, Si, Fe, Mg, S) enrichment, Population-III (popIII) and Population-II-I (popII) transition and on the evolution of -visible- objects. We find that non-Gaussianities can have some consequences on baryonic structure formation at very early epochs, but the subsequent evolution at later times washes out any difference among the various models. When assuming reasonable values for primordial non-Gaussian perturbations, it turns out that they are responsi...

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This article provides a survey of neutron scattering experiments in condensed matter research, which are of interest to chemistry. The theoretical background has been treated in a previous issue. The present article consists of two parts. The first part exhibits the range of experimental possibilities by means of a few selected examples. The starting point is classical neutron diffraction by which the position of atomic nuclei may be determined. Additional information on the spatial distribution in the outer electron shells may be obtained via combined X-ray/neutron-diffraction experiments or via the diffraction of polarized neutrons. Progress in instrumentation, due to the development of more intense sources, has influenced especially the fields of small angle scattering and spectroscopy. The second part features domains of research of current interest, where a combination of several neutron scattering techniques may prove to be necessary. Thus, the kinetics of ...

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Microwave assisted extraction (MAE) is a combination of a microwave technique and conventional solvent extraction used in the modernization of traditional Chinese medicine. The effective component of medicinal herbs is mostly cellular material which can be released via solvent extraction. The material is diffused to solvents via the porous membrane wall. The structure of herb morphology and characteristics of the solute's molecular weight play an important role in the extraction process of target compounds. Astragalus pieces were chosen for this study in which an ultra-filtration membrane method was used to determine the molecular weight distribution characteristics of Astragalus water extraction liquid in the process of MAE. The fine structure of matrix materials was also characterized by scanning election microscopy (SEM). The phenomenon of mass flow and mass transfer in the plant porous ...

Science.gov (United States)

In view of the findings that several Kunitz-type protein inhibitors suppress tumor invasion and metastasis, the aim of the present study is to explore whether Bungarus multicinctus protease inhibitor-like protein-2 (PILP-2) and PILP-3 exhibit anti-tumor activity. Although approximately 28% of amino acid substitutions occurred between PILP-2 and PILP-3, molecular modeling suggested that PILP-2 and PILP-3 shared similar folded structures. Unlike PILP-2, PILP-3 showed a notable activity in abolishing migration and invasion of human neuroblastoma SK-N-SH cells. The ability of PILP-3 to inhibit matrix metalloprotease-2 (MMP-2) activity was higher than that of PILP-2. Pull-down assay revealed protein-protein interaction between PILP-3 and MMP-2. In contrast to mutation on N-terminal region, replacement of amino acids at C-terminus attenuated notably the ability of PILP-3 to inhibit cell invasion, cell migration and MMP-2 activity as well as the ...

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Silicon on insulator (SOI) structures are promising candidates for the fabrication of VLSI circuits with very high packing densities. The preparation of such structures can now be achieved by high dose implantation of reactive ion species such as oxygen to produce buried layers of SiO/sub 2/ in silicon. In this paper we report experiments to depth profile these layered structures by SIMS. SOI samples have been prepared by implanting (100) silicon wafers with 400 keV molecular oxygen ions at a dose of 1.8x10/sup 18/ O/sup +/ cm/sup -2/. During the implantation the wafers were maintained at temperatures between 325 and 600/sup 0/C, using beam heating, which achieved in situ-annealing and ensured that the top silicon layer remained single crystal. Analysis was carried out on an Atomika DIDA-II spectrometer using 10 keV Ar/sup +/ ions with a low current density of less than 1 mA cm/sup -2/. During analysis ...

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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 ...

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The characterization of monoammine(nitroimidazole)platinum(II) complexes of structure (PtCl{sub 2}(NH{sub 3})(NO{sub 2}Im)) (NO{sub 2}Im = 1-((((2-hydroxyethyl)amino)carbonyl)methyl)-2-nitroimidazole, Etanidazole (I), 1-(2-nitro-1-imidazolyl)-3-methoxy2-propanol, Misonidazole (II), and 1-(2-hydroxyethyl)-2-methyl-5-nitroimidazole, Metronidazole (III)) is reported. Both is cis and trans isomers may be isolated for II and III. The crystal structure of cis-amminedichloro(1-((((2-hydroxyethyl)amino)carbonyl)methyl)-2-nitroimidazole)platinum(II) has been determined by X-ray diffraction. The crystals are orthorhombic, space group Pnab with cell dimensions a = 14.867 (7) {angstrom}, b = 9.915 (5) {angstrom}, c = 19.015 (9) {angstrom}, and Z = 8. The structure was refined to R = 0.062 and R{sub w} = 0.052. Platinum has the expected square-planar coordination. The Pt-Cl bond trans to the nitroimidazole ligand is shorter (2.269 (3) ...

International Nuclear Information System (INIS)

Assessment of the roles of the carboxyl-terminal #beta#146 histidyl residues in the alkaline Bohr effect in human and normal adult hemoglobin by high-resolution proton nuclear magnetic resonance spectroscopy requires assignment of the resonances corresponding to these residues. By a careful spectroscopic study of human normal adult hemoglobin, enzymatically prepared des(His146#beta#)-hemoglobin, and the mutant hemoglobins Cowtown (#beta#146His #-># Leu) and York (#beta#146His #-># Pro), the authors have resolved some of these conflicting results. By a close incremental variation of pH over a wide range in chloride-free 0.1 M N-(2-hydroxyethyl)piperazine-N'-2-ethanesulfonic acid buffer, a single resonance has been found to be consistently missing in the proton nuclear magnetic resonance spectra of these hemoglobin variants. The results indicate that the contribution of the #beta#146 histidyl residues is 0.52 H"+/hemoglobin tetramer at pH 7.6, markedly less than 0.8 H"+/hemoglobin ...

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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 ...

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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 condizioni imposto dalla ...

International Nuclear Information System (INIS)

Isobaric specific heat capacities were measured for (2-methyl-2-butanol + heptane) mixtures and cyclopentanol within the temperature range from (284 to 353) K, and for 2-methyl-2-butanol in the (284 to 368) K temperature interval by means of a differential scanning calorimeter. The excess molar heat capacities were calculated from the experimental results. For the temperature range from (284 to 287) K, the excess molar heat capacity is S-shaped with negative values in the 2-methyl-2-butanol rich region and with small negative values at low alcohol concentrations at temperatures from (295 to 353) K. The excess molar heat capacities are positive for all compositions under test at temperatures from (288 to 294) K. The results are explained in terms of the influence of the molecular size and configuration of the alkanols on their self-association capability and of the change in molecular structure of the (2-methyl-2-butanol + ...

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Doping of molecular organic materials is important for the functionality of organic electronic devices as e.g solar cells. We investigated the doping behaviour of the acceptor molecules Cl{sub 2}-DCNQI and F{sub 16}CuPc incorporated into a CuPc matrix. In-situ XPS/UPS measurements were performed on coevaporated films. Doping by Cl{sub 2}-DCNQI was not successful. The molecule lost its chlorine atoms during thermal evaporation. For pristine F{sub 16}CuPc layers we observe a strong broadening of the photoemission features with increasing deposition rate indicating different domains probably of different molecular structure of differing electric interface potential. F{sub 16}CuPc incorporated into CuPc shows sharp photoemission features. With increasing F{sub 16}CuPc content Fermi level shifts are observed in both phases. In CuPc the maximum shift is about 0.45 eV towards the HOMO level indicating p-doping. Simultaneously the ...

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Detailed chemical kinetic reaction mechanisms are developed for combustion of all nine isomers of heptane (C{sub 7}H{sub 16}), and these mechanisms are tested by simulating autoignition of each isomer under rapid compression machine conditions. The reaction mechanisms focus on the manner in which the molecular structure of each isomer determines the rates and product distributions of possible classes of reactions. The reaction pathways emphasize the importance of alkylperoxy radical isomerizations and addition reactions of molecular oxygen to alkyl and hydroperoxyalkyl radicals. A new reaction group has been added to past models, in which hydroperoxyalkyl radicals that originated with abstraction of an H atom from a tertiary site in the parent heptane molecule are assigned new reaction sequences involving additional internal H atom abstractions not previously allowed. This process accelerates autoignition in fuels with ...

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 ...

International Nuclear Information System (INIS)

Indoline dye sensitizers were designed and studied theoretically to increase molar extinction coefficients in the visible to near infrared region for solar-cell devices. To gain insight into dye sensitizers' structural, electronic, and optical properties, DFT/TDDFT calculations were performed on a series of dye sensitizers derived from the D149. The good agreement between the experimental and TDDFT calculated absorption spectra of the D149 sensitizer allowed us to provide a detailed assessment of the main spectral features of a series of dye sensitizers. Increase in the conjugation length resulted in a more red-shifted spectral response and less positive oxidation potential than that of the D149. The dye with the dimethylfluorene group showed stronger absorption bands due to a large dipole moment. The calculated dipoles for the dye series correlate well with the observed strong absorption bands of the electronic spectra. These results provided useful clues for the ...

British Library Electronic Table of Contents (United Kingdom)

Reaction between [V^I^VO(acac)2] and the ONN donor Schiff base Hpydx-aepy (I) (Hpydx-aepy=Schiff base obtained by the condensation of pyridoxal and 2-aminoethylpyridine) resulted in the formation of a complex [V^I^VO(acac)(pydx-aepy)] (1). Addition of aqueous 30% H2O2 to 1 yields the poor stable oxidoperoxidovanadium(V) complex [V^VO(O2)(pydx-aepy)] (2). Its formation has also been demonstrated in solution by treating 1 with H2O2 in methanol. Reaction of vanadium exchanged zeolite-Y with I in methanol followed by aerial oxidation gave zeolite-Y encapsulated dioxidovanadium(V) complex, abbreviated as [V^VO2(pydx-aepy)]-Y (4). The crystal and molecular structure of 1 has been determined, confirming the ONN binding mode of the ligand. The encapsulated complex [V^VO2(pydx-aepy)]-Y (4) catalyse...

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The surface coverage of amorphous silica gels used in the synthesis of silica polyamine composites has been investigated by 29Si NMR. By diluting the polyamine anchor silane, chloropropyl trichlorosilane, with methyl trichlorosilane it was found that surface coverage could be markedly improved for a range of amine polymers after grafting to the silica surface. The commensurate decrease in the number of anchor points and increase in the number of free amines results in an increase in metal capacity and/or an improvement in capture kinetics. Solid state CPMAS-13C NMR has been employed to investigate the structure and metal ion binding of a series of these composite materials. It is reported that the highly branched polymer, poly(ethyleneimine) (PEI) exhibits much broader 13C NMR resonances than the linear polymers poly(allylamine) (PAA) and poly(vinylamine) (PVA). These results are understood in terms of the low energy conformations calculated from ...

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Products having balanced melting point and decomposition temperature have been developed by employing nylon 6T fundamental molecular structure and selected copolymer components, Arlen being one of the products. It has heat resistance as good as that of super-engineering plastics, low water absorption, and excellent cost-performance which can be used for normal injection molding machines. The unit price per kilogram is low when its high heat resistance is taken into consideration. The coefficient of water absorption is as low as about 1/3 of that of nylon 66, and it can be considered to be a low water absorbing amide. The molding temperature is from 320[degree]C to 350[degree]C, the decomposition temperature is 395[degree]C at 2% weight decreasing temperature, and normal injection molding can be employed. It has excellent soldering resistance, high temperature rigidity, dimensional stability, water absorbing coefficient, as well as good chemical ...

International Nuclear Information System (INIS)

Several dioxomolybdenum(VI) complexes of the schiff bases derived from salicylaldehyde, 2-hydroxy-1-naphthaldehyde, o-hydroxyacetophenone or pyridoxal and o-aminobenzylalcohol, o-aminophenol, o-hydroxybenzylamine, o-hydroxy(methylbenzyl)amine or 3-amino-2-naphthoic acid have been synthesized and characterized by elemental analysis, electrical conductance, molecular weight, IR and electronic spectral and magnetic susceptibility measurements. The schiff bases behave as dibasic, tridentate ligands and coordinate through ONO donor system forming complexes of the type MoO_2L.X (where LH_2=schiff base, X=H_2O or Ch_3OH). The compounds MoO_2L.Ch_3OH react with 2,2'-dipyridyl to form heterochelates of the type MoO_2L.dipyridyl. The complexes are non-electrolytes, monomers, diamagnetic and possess a cis-MoO_2 structure. The complexes exhibit a ligand-to-metal charge-transfer transition around 25000 cm"-"1. The complexes MoO_2L.X and MoO_2L.dipyridyl are ...

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...

Science.gov (United States)

The recent development of matrix-assisted UV laser desorption (LD) mass spectrometry has made possible the ionization and detection of extremely large molecules (with molecular weights exceeding 100,000 Daltons). This technique has generated enormous interest in the biological community for the direct examination of large peptides and oligonucleotides. Although this matrix-assisted ionization method has been developed and used almost exclusively with time-of-flight (TOF) mass spectrometers, research is currently in progress to demonstrate this technique with trapped ion mass spectrometers, such as Fourier transform ion cyclotron resonance mass spectrometry (FTMS). The potential capabilities of FTMS for wide mass range, high resolution measurement, and ion trapping experiments suggest that this instrumental technique should be useful for the detailed structural characterization of large ions generated by the matrix-assisted technique. We have ...

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A new organic-inorganic hybrid membrane has been prepared with exceptional performance in dewatering applications. The only precursor used in the sol-gel synthesis of the selective layer was organically linked 1,2-bis(triethoxysilyl)ethane (BTESE). The microporous structure of this layer enables selective molecular sieving of small molecules from larger ones. In the dehydration of n-butanol with 5% of water, the membrane shows a high separation factor of over 4000 and ultra-fast water transport at a rate of more than 20 kg m{sup -2} h{sup -1} at 150C. This can be related to the high adsorption capacity of the material and the sub-micron thickness of the selective layer. The selectivity has now remained constant over almost one and a half years under continuous process testing conditions. Apart from the hydrothermal stability, the membrane exhibits a high tolerance for acid contamination. A slow performance decline in flux and separation factor ...

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Iron undergoes a polymorphic phase transformation from alpha phase (bcc) to the epsilon phase (hcp) when compressed to stresses exceeding 13 CPa. Bccause the epsilon phase is denser than the alpha phase, a single shock wave is unstable and breaks up into an elastic wave, a plastic wave, and a phase transition wave. Examination of this structured wave coupled with various phase transformation models has been used to indirectly examine the transition kinetics. Recently, multimillion atom simulations (molecular dynamics) have been used to examine the shock-induced transition in single crystal iron illustrating an orientation dependence of the transition stress, mechanisms, and kinetics. The objective of the current work was to perform plate impact experiments to examine the shock-response of polycrystalline and single crystal iron with nanosecond resolution for impact stresses spanning the {alpha} - {epsilon} transition. The current data reveal an ...

Science.gov (United States)

Regulation of transcription initiation by RNA polymerase II requires TFIID, a multisubunit complex composed of the TATA binding protein (TBP) and at least seven tightly associated factors (TAFs). Some TAFs act as direct targets or coactivators for promoter-specific activators while others serve as interfaces for TAF-TAF interactions. Here, we report the molecular cloning, expression and characterization of Drosophila dTAFII60 and its human homolog, hTAFII70. Recombinant TAFII60/70 binds weakly to TBP and tightly to the largest subunit of TFIID, TAFII250. In the presence of TAFII60/70, TBP and TAFII250, a stable ternary complex is formed. Both the human and Drosophila proteins directly interact with another TFIID subunit, dTAFII40. Our findings reveal that Drosophila TAFII60 and human TAFII70 share a high degree of structural similarity and that their interactions with other subunits of TFIID are conserved.Images

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Lethal yellow (A{sup y}) is a mutation at the mouse agouti locus in chromosome 2 that causes a number of dominant pleiotropic effects, including a completely yellow coat color, obesity, an insulin-resistant type II diabetic condition, and an increased propensity to develop a variety of spontaneous and induced tumors. Additionally, homozygosity for A{sup y} results in preimplantation lethality, which terminates development by the blastocyst stage. The A{sup y} mutation is the result of a 170-kb deletion that removes all but the promoter and noncoding first exon of another gene called Raly, which lies in the same transcriptional orientation as agouti and maps 280 kb proximal to the 3{prime} end of the agouti gene. The authors present a model for the structure of the A{sub y} allele that can explain the dominant pleiotropic effects associated with this mutation, as well as the recessive lethality, which is unrelated to the agouti gene.

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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 ...

International Nuclear Information System (INIS)

The detection and quantification of defined reaction products of chemical mutagens and carcinogens (and of many cancer chemotherapeutic agents) with DNA require highly sensitive analytical techniques. The exceptional capability of immunoglobulins to recognize subtle alterations of molecular structure (especially when monoclonal antibodies are used to maximize specificity), outstanding sensitivity of immunoanalysis by high-affinity antibodies, and the fact that radioactively-labelled agents are not required suggest the utility of a radioimmunoassay to recognize and quantitate alkylated DNA products. We have recently developed a set of high-affinity monoclonal antibodies (secreted by mouse x mouse as well as by rat x rat hybridomas; antibody affinity constants, 10"9 to > 10"1"0 lmol) specifically directed against several DNA alkylation products with possible relevance in relation to both mutagenesis and malignant transformation of mammalian ...

UK PubMed Central (United Kingdom)

Molecular Misreading (MM) is the inaccurate conversion of genomic information into aberrant proteins. For example, when RNA polymerase II transcribes a GAGAG motif it synthesizes at low frequency RNA...Full Text Available

UK PubMed Central (United Kingdom)

AbstractWe combined atomistic molecular-dynamics simulations with quantum-mechanical calculations to investigate the sequence dependence of the stretching behavior of duplex DNA. Our...Full Text Available

UK PubMed Central (United Kingdom)

In this study we compared the molecular signalling elicited by rexinoids, selective retinoid X receptor (RXR)-activators, in several organs (i.e. liver, kidney,...Full Text Available

UK PubMed Central (United Kingdom)

A new gadolinium chelating NIR fluorescent molecular probe increases T₁ relaxivity of water protons, facilitating combined optical and magnetic resonance imaging.

Energy Technology Data Exchange (ETDEWEB)

The overall objective of this project was to use molecular genetics to develop strains of bacteria with enhanced ability to remove sulfur from coal, and to obtain data that will allow the performance and economics of a coal biodesulfurization process to be predicted. (VC)

UK PubMed Central (United Kingdom)

A detailed molecular characterization of nuclear mRNA export will require an in vitro system, allowing a biochemical reconstitution of transport. To this end, an mRNA export assay has...Full Text Available

Science.gov (United States)

MWo = average molecular weight of fuel est. 105 g/mole for gasoline est. 165 g/mole for Jet fuel est. 230 g/mole for diesel fuel MWX = molecular weight of selected chemical...

UK PubMed Central (United Kingdom)

BackgroundHealth risk from exposure of perfluorochemicals (PFCs) to wildlife and human has been a subject of great interest for understanding their molecular mechanism of toxicity....Full Text Available

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Despite their simplicity, diatomic molecules of first row elements can exhibit very complex phase diagrams. Determination of the phase diagrams can be further complicated by the existence of hysteretic molecular phases that can be observed over large regions of coexistence. Here we present evidence for a previously unreported molecular phase of nitrogen existing at room temperature at least over the range of 33-74 GPa. Our measurements show that sample history may have a significant impact on the thermodynamic states accessed by the molecular nitrogen solid and, by extension, also on the established phase diagram.

International Nuclear Information System (INIS)

... e Biologia Molecular (SBBq), Sao Paulo, SP (Brazil) 217 p. APPLIED LIFE

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The present invention relates generally to an apparatus and method for separating high molecular weight molecules from low molecular weight molecules. More specifically, the invention relates to the use of microdialysis for removal of the salt (low molecular weight molecules) from a nucleotide sample (high molecular weight molecules) for ESI-MS analysis. The dialysis or separation performance of the present invention is improved by (1) increasing dialysis temperature thereby increasing desalting efficiency and improving spectrum quality; (2) adding piperidine and imidazole to the dialysis buffer solution and reducing charge states and further increasing detection sensitivity for DNA; (3) using low concentrations of dialysis buffer and shifting the DNA negative ions to higher charge states, producing a nearly 10-fold increase in detection sensitivity and a slightly decreased desalting efficiency, or (4) ...

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The entrapment of proteins using the sol-gel route provides a means to retain its native properties and artificially reproduce the molecular crowding and confinement experienced by proteins in the cell allowing investigation of the physico-chemical and structural properties of biomolecules at the biotic/abiotic interface. The biomolecules are spatially separated and 'caged' in the gel structure but solutes can freely permeate the matrix. Thus, properties such as the folding of ensembles of individual molecules can be examined in the absence of aggregation effects that can occur in solution studies. Green fluorescent protein from Aequorea coerulescens was used as a model protein to examine the unfolding/re-folding properties of protein in silica gels. The recombinant protein was isolated and purified from Escherichia coli extracts by cell lysis, three-phase partitioning, dialysis, and anion exchange ...

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With an objective to know coal condensation structure which has influence on coal conversion reaction, an attempt was made on quantitative evaluation of hydrogen bonding in coal. Using as test samples the VDC made from Taiheiyo coal swollen by tetralin and vacuum-dried, and its pyrolyzed char, DSC measurement and Fourier transform infrared spectroscopy (FT) were performed. An FT spectrum comparison revealed that the VDC swollen at 220{degree}C has the hydrogen bonding relaxed partly from the original coal. However, since the change is in a huge coal molecular structure restraining space, it has stopped at relaxation of the bonding energy without causing separation as far as free radicals. On the other hand, the DSC curve shows that the VDC has slower endothermic velocity than the original coal. In other words, the difference in heat absorption amounts in both materials is equivalent to the difference of enthalpy ({Delta} H) ...

Science.gov (United States)

A factor produced by the plerocercoid stage of S. mansonoides mimics some, but not all, of the actions reported for hGH. The biological actions of plerocercoid growth factor (PGF) suggest structural similarity to human GH (hGH). Plerocercoid membranes were solubilized, and PGF was purified more than 1000-fold by hGH receptor affinity chromatography. The ability of purified PGF to displace [125I]hGH from monoclonal antibodies specific for four distinct nonoverlapping antigenic determinants of hGH and from an anti-hGH polyclonal antibody was tested in liquid phase RIA. All of the hGH antibodies cross-reacted with PGF, with potencies ranging from more than 60% to less than 1% that of the hGH standard. Of the four major epitopes of hGH defined by the monoclonal antibodies used in this study, only one is not represented to a significant extent in PGF. The epitope of hGH that is only marginally present in PGF is highly conformationally dependent, and a minor difference ...

International Nuclear Information System (INIS)

The 2- and 8-azido trimer 5'-triphosphate photoprobes of 2-5A have been enzymatically synthesized from [#gamma#-"3"2P]2-azidoATP and [#alpha#-"3"2P]8-azidoAPT by 2-5A synthetase from rabbit reticulocyte lysates. Identification and structural determination of the 2- and 8-azido adenylate trimer 5'-triphosphates were accomplished by enzymatic hydrolyses with T2 RNase, snake venom phosphodiesterase, and bacterial alkaline phosphatase. Hydrolysis products were identified by HPLC and PEI-cellulose TLC analyses. The 8-azido photoprobe of 2-5A displaces p_3A_4["3"2P]pCp from RNase L with affinity equivalent to p_3A_3. The 8-azido photoprobe also activates RNase L to hydrolyze poly(U)["3"2P]pCp 50% at 7 /times/ 10/sup /minus/9/ M in core-cellulose assays. The 2- and 8-azido photoprobes and authentic p_3A_3 activate RNase L to cleave 28S and 18S rRNA to specific cleavage products at 10/sup /minus/9/ M in rRNA cleavage assays. The nucleotide binding site(s) of RNase L and/or ...

CERN Document Server

We report the arcsecond resolution SMA observations of the $^{12}$CO (2-1) transition in the massive cluster forming region G10.6-0.4. In these observations, the high velocity $^{12}$CO emission is resolved into individual outflow systems, which have a typical size scale of a few arcseconds. These molecular outflows are energetic, and are interacting with the ambient molecular gas. By inspecting the shock signatures traced by CH$_{3}$OH, SiO, and HCN emissions, we suggest that abundant star formation activities are distributed over the entire 0.5 pc scale dense molecular envelope. The star formation efficiency over one global free-fall timescale (of the 0.5 pc molecular envelope, $\\sim$10$^{5}$ years) is about a few percent. The total energy feedback of these high velocity outflows is higher than 10$^{47}$ erg, which is comparable to the total kinetic energy in the rotational motion of the dense ...

UK PubMed Central (United Kingdom)

Advances in molecular technologies challenge the different concepts of causality in biology, epidemiology and multistage mathematical models. The lack of integration of the different aspects of causality...Full Text Available

International Nuclear Information System (INIS)

... 16, 2001 0006-2979 BIORAK v. 40(2) APPLIED LIFE SCIENCES azido

UK PubMed Central (United Kingdom)

ConspectusSelf-assembly allows for the preparation of highly complex molecular and supramolecular systems from relatively simple starting materials. Typically, self-assembled...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundOrthology analysis is an important part of data analysis in many areas of bioinformatics such as comparative genomics and molecular phylogenetics. The ever-increasing flood...Full Text Available

UK PubMed Central (United Kingdom)

Orphan G protein-coupled receptors (GPCRs) are receptors lacking endogenous ligands. Found by molecular biological analyses, they became the roots of reverse pharmacology, in which receptors are attempted...Full Text Available

International Science & Technology Center (ISTC)

Comparative Molecular Genetic Monitoring of Myxoviruses Circulating in Populations of Seals Phoca Caspia and Phoca Sibirica in Northern Caspian Region and Lake Baikal

UK PubMed Central (United Kingdom)

Gangliosides are amphiphilic molecules found in the outer layer of plasma membranes of all vertebrate...Full Text Available

International Nuclear Information System (INIS)

... argon carbon dioxide cations electric fields gases helium ion mobility molecular

International Nuclear Information System (INIS)

We investigate the magnetic braking of the core of an axisymmetric cloud whose rotation axis is parallel to the mean direction of the magnetic field. (author).

KoreaScience (Korea)

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Science.gov (United States)

... commercial material manufactured utilizing chlorinated hydrocarbons for the sulfonation of a long chain polystyrene to produce high ... ...

CERN Document Server

We investigate the chemical and observational implications of repetitive transient dense core formation in molecular clouds. We allow a transient density fluctuation to form and disperse over a period of 1 Myr, tracing its chemical evolution. We then allow the same gas immediately to undergo further such formation and dispersion cycles. The chemistry of the dense gas in subsequent cycles is similar to that of the first, and a limit cycle is reached quickly (2 - 3 cycles). Enhancement of hydrocarbon abundances during a specific period of evolution is the strongest indicator of previous dynamical history. The molecular content of the diffuse background gas in the molecular cloud is expected to be strongly enhanced by the core formation and dispersion process. Such enhancement may remain for as long as 0.5 Myr. The frequency of repetitive core formation should strongly determine the level of background ...

UK PubMed Central (United Kingdom)

Mutations in the Drosophila gene drop-dead (drd) result in early adult lethality and neurodegeneration, but the molecular identity of the drd...Full Text Available

UK PubMed Central (United Kingdom)

Physiological bone remodeling is a highly coordinated process responsible for bone resorption and formation and is necessary to repair damaged bone and to maintain mineral homeostasis. In addition to...Full Text Available

Science.gov (United States)

A critical factor in the advancement of biomedical research is the ease with which data can be integrated, redistributed and analyzed both within and across domains. This paper summarizes the Biomedical Information Core Infrastructure built by National Cancer Institute Center for Bioinformatics in America (NCICB). The main product from the Core Infrastructure is caCORE--cancer Common Ontologic Reference Environment, which is the infrastructure backbone supporting data management and application development at NCICB. The paper explains the structure and function of caCORE: (1) Enterprise Vocabulary Services (EVS). They provide controlled vocabulary, dictionary and thesaurus services, and EVS produces the NCI Thesaurus and the NCI Metathesaurus; (2) The Cancer Data Standards Repository (caDSR). It provides a metadata registry for common data elements. (3) Cancer Bioinformatics Infrastructure Objects (caBIO). They provide Java, Simple Object Access Protocol and ...

Science.gov (United States)

We report on the effect of potato maltodextrins with variable dextrose equivalent (Paselli SA-2, SA-6 and SA-10) on the surface behavior at the air-water interface of the mixture: legumin+small-molecule surfactant. Distinct in nature small-molecule surfactants (model: sodium salt of capric acid, Na-caprate; and commercially important: a citric acid ester of monoglyceride, CITREM) have been under our consideration. The role of the structure of both of the maltodextrins and the small-molecule surfactants in the effect studied has been elucidated by measurements in a bulk aqueous medium of the enthalpy of their interaction from mixing calorimetry, value of weight average molecular weight of the maltodextrins and the thermodynamics of the pair maltodextrin-solvent and maltodextrin-protein interactions from laser static light scattering. The combined data of mixing calorimetry and light scattering suggest some complex formation between the ...

Energy Technology Data Exchange (ETDEWEB)

Silanization of the silica gel surface in the synthesis of silica gel polyamine composites uses (chloropropyl)-trichlorosilane (CPTCS). It is possible to substitute a molar fraction of reagent CPTCS with methyltrichlorosilane (MTCS), creating a mixed silane surface layer. Two types of silica gels were modified with a series of MTCS:CPTCS molar ratios. Solid-state CP/MAS 29Si and 13C NMR spectroscopies were used to evaluate the surface silane composition. Surface silane coverage was markedly improved for the resulting gels. When polyamines were grafted to the resultant MTCS:CPTCS silane layers, it was shown that the decrease in the number of propyl attachments to the polyamine resulted in increased quantities of ''free amines''. Optimum MTCS:CPTCS ratios were determined for three polyamines grafted onto one silica gel. A substantial free amine increase was observed for poly(allylamine) (PAA). Metal uptake studies show increases in Cu(II) capacity ...

Energy Technology Data Exchange (ETDEWEB)

This report summarizes the major activities conducted in the Chemical and Energy Research Section of the Chemical Technology Division at Oak Ridge National Laboratory (ORNL) during the period October--December 1997. The section conducts basic and applied research and development in chemical engineering, applied chemistry, and bioprocessing, with an emphasis on energy-driven technologies and advanced chemical separations for nuclear and waste applications. The report describes the various tasks performed within six major areas of research: Hot Cell Operations, Process Chemistry and Thermodynamics, Separations and Materials Synthesis, Fluid Structure and Properties, Biotechnology Research, and Molecular Studies. The name of a technical contact is included with each task described, and readers are encouraged to contact these individuals if they need additional information. Activities conducted within the area of Hot Cell Operations included ...

International Nuclear Information System (INIS)

Implanted B and P dopants in Si exhibit transient enhanced diffusion (TED) during annealing which arises from the excess interstitials generated by the implant. In order to study the mechanisms of TED, transmission electron microscopy measurements of implantation damage were combined with B diffusion experiments using doping marker structures grown by molecular-beam epitaxy (MBE). Damage from nonamorphizing Si implants at doses ranging from 5x10"1"2 to 1x10"1"4/cm"2 evolves into a distribution of #left brace#311#right brace# interstitial agglomerates during the initial annealing stages at 670 endash 815 degree C. The excess interstitial concentration contained in these defects roughly equals the implanted ion dose, an observation that is corroborated by atomistic Monte Carlo simulations of implantation and annealing processes. The injection of interstitials from the damage region involves the dissolution of #left brace#311#right brace# defects ...

Science.gov (United States)

The thermostable Thermus aquaticus DNA polymerase (Taq Pol) has been the key factor in transforming the initial PCR method into one with huge impact in molecular biology and biotechnology. Therefore, the development of effective affinity adsorbents for the purification of Taq Pol, as well as other DNA polymerases, attracts the attention of the enzyme manufacturers and the research laboratories. In this report we describe a simple protocol for the purification of Taq Pol from E. coli lysates, leading to enzymes of high specific activity and purity. The protocol is based on a single affinity chromatography step, featuring an immobilized ligand selected from a structure-biased combinatorial library of dNTP-mimetic synthetic ligands. The ligand library was screened for its ability to bind and purify Taq Pol from E. coli lysates. One immobilized ligand (mABSGu) of the general formula X-Trz-Y, bearing 9-aminoethylguanine (AEGu) and aniline-2-sulfonic ...

International Nuclear Information System (INIS)

We report on the transport properties of a high mobility two-dimensional hole system (2DHS) confined in GaAs/AlGaAs quantum wells grown by molecular-beam epitaxy on the (100) surface of GaAs. The quantum wells are modulation doped with carbon utilizing a resistive filament source. At T=0.3 K and carrier density p=1x10"1"1 cm"-"2, a mobility of 10"6 cm"2/Vs is achieved. At fixed carrier density p=10"1"1 cm"-"2, the mobility is found to be a nonmonotonic function of the quantum well width. The mobility peaks at 10"6 cm"2/Vs for a 15-nm well and is reduced for both smaller and larger well widths for these (100) samples. The mobility anisotropy is found to be small. Mobility along [011] is approximately 20% higher than along the [011] direction. In addition, the low-temperature carrier density is found to have low sensitivity to light. The hole density increases by only #approx#10% after exposure to red light at T=4.2 K. In structures designed for ...

Energy Technology Data Exchange (ETDEWEB)

Technology is being developed for preparing functional materials by synthesizing new functional peptides in which non-natural amino acid needed for the functional manifestation is introduced, and by modifying the surface of a base plate such as silica glass by using such peptides. Activities were conducted in the three areas of (1) creation of functional molecules, (2) materialization technology, and (3) comprehensive investigation and research; the activities were carried out independently and parallelly in the first two areas. In (1), design technique for the structures and functions of peptides was developed, as were conformational control technique, synthesis of peptides having optical/electronic functions, peptide synthesis by an enzyme method, and R and D on introduction of non-natural amino acid into peptides; in (2), element technologies were developed such as substrate forming technique (pattern forming and thin film forming technology), substrate ...

International Nuclear Information System (INIS)

A semi-empirical relation which can be used to determine the total attenuation cross sections of samples containing H, C, N and O in the energy range 145-1332 keV has been derived based on the total attenuation cross sections of several sugars, amino acids and fatty acids. The cross sections have been measured by performing transmission experiments in a narrow beam good geometry set-up by employing a high-resolution hyperpure germanium detector at seven energies of biological importance such as 145.4 keV, 279.2 keV, 514 keV, 661.6 keV, 1115.5 keV, 1173.2 keV and 1332.1 keV. The semi-empirical relation can reproduce the experimental values within 1-2%. The total attenuation cross sections of five elements carbon, aluminium, titanium, copper and zirconium measured in the same experimental set-up at the energies mentioned above have been used in a new matrix method to evaluate the effective atomic numbers and the effective electron densities of samples such as cholesterol, fatty acids, ...

International Nuclear Information System (INIS)

Although the intracellular ultrastructural processing of epidermal growth factor (EGF) and its receptor have been described in cell culture systems, very few studies have examined this phenomenon in intact tissues. We have examined the ultrastructural and biochemical handling of ["1"2"5I]EGF in the epidermis and hair follicle bulb of intact, viable, 3- to 5-day-old rat skin the EGF receptor distribution of which has already been documented and in which EGF has been shown to be biologically active. After incubation of explants with 10 nM ["1"2"5I]EGF for 2.5 h at 25 degrees or 37 degrees C, radiolabel was detected over the basal cells of the epidermis and hair follicle outer root sheath, confirming previous light microscope observations. More specifically, silver grains were observed near coated and uncoated plasma membrane and coated membrane invaginations, Golgi apparatus, lysosomal structures, and nuclei. Sodium azide inhibited internalization of label, whereas a ...

Science.gov (United States)

A post-accident-heat-removal structural effects analysis for the steel liner in the FFTF concrete containment structure is presented. (JWR)

International Nuclear Information System (INIS)

The thermodynamic aspects of indium-face InN growth by radio frequency plasma-assisted molecular-beam epitaxy (rf-MBE) and the nucleation of InN on gallium-face GaN (0001) surface were investigated. The rates of InN decomposition and indium desorption from the surface were measured in situ using reflected high-energy electron diffraction and the rf-MBE 'growth window' of In-face InN (0001) was identified. It is shown that sustainable growth can be achieved only when the arrival rate of active nitrogen species on the surface is higher than the arrival rate of indium atoms. The maximum substrate temperature permitting InN growth as a function of the active nitrogen flux was determined. The growth mode of InN on Ga-face GaN (0001) surface was investigated by reflected high-energy electron diffraction and atomic force microscopy. It was found to be of the Volmer-Weber-type for substrate temperatures less than 350 deg. C and of the Stranski-Krastanov for substrate ...

Wastenet

...) Abstract: Fluorescence microscopic imaging is widely used in biomedical research to study molecular and cellular processes in cell culture or tissue samples. This is motivated by the high inherent sensitivity of fluorescence techniques, the spatial resolution that compares favorably with cellular dimensions, the stability of the fluorescent labels used and the sophisticated strategies that have been developed for selectively labeling target molecules. More recently, two and ...

Energy Technology Data Exchange (ETDEWEB)

The objective of this project is the development of a new class of metalloporphyrin materials used as catalsyts for use in fuel cell applications. The metalloporphyrins are excellent candidates for use as catalysts at both the anode and cathode. The catalysts reduce oxygen in 1 M potassium hydroxide, as well as in 2 M sulfuric acid. Covalent attachment to carbon supports is being investigated. The computer-aided molecular design is an iterative process, in which experimental results feed back into the design of future catalysts.

Energy Technology Data Exchange (ETDEWEB)

Most chemical reactions in industry and biology are catalytic and play a role at some stage of the processing of about 80% of the goods manufactured in the U.S., yet catalysis is a neglected subject in chemical education. This book integrates the fragmentary treatment accorded the topic until now. It covers, in a unified way, catalysis in solutions, by enzymes, in synthetic polymers within the molecular scale cages of zeolites and other molecular sieves, and on surfaces of inorganic solids. The central ideas are chemical; and principles are illustrated by emphasizing industrial reactions and catalysts.

Science.gov (United States)

In mammals and insects, paracellular blood barriers isolate the nervous system from the rest of the animal. Glia and accessory cells of the nervous system use pumps, channels, cotransporters, and exchangers collectively to maintain the extracellular ion environment and osmotic balance in the nervous system. At present, the molecular mechanisms that regulate this process remain unclear. In humans, loss of extracellular ion and volume regulation in the nervous system poses serious health threats. Drosophila is a model genetic organism with a proven track record for uncovering molecular mechanisms relevant to human health and disease. Here, we review what is known about extracellular ion and volume regulation in larval abdominal nerves, present some new data about the impact of neural activity on the extracellular environment, and relate the findings to mammalian systems. Homologies have been found at the level of morphology, physiology, ...

CERN Document Server

Structural steels with improved atmospheric corrosion resistance

International Science & Technology Center (ISTC)

Determination of Special Molybdenum Alloys Optimal Structure Using the Cybernetic Method

Energy Technology Data Exchange (ETDEWEB)

The 52 papers discuss the following subjects: 1. Preparation and structural development; 2. Structural constitution; 3. Structural formation and phase transition; 4. Structure and mechanical properties; 5. Structural formation of metallic and nonmetallic materials; 6. Quantitative metallography, and 7. Quality assurance.

British Library Electronic Table of Contents (United Kingdom)

Globodera rostochiensis and Globodera pallida are parasitic root cyst nematodes of potato (PCN), which significantly reduce yield and quality. The genetics and available molecular markers should make resistance to nematodes an excellent candidate for marker assisted selection. The study presents results of testing the suitability of known molecular markers for detection of resistance in a set of cultivars. We revealed some inconsistencies in genealogical data of the cultivars and showed inconsistent usefulness in detecting resistant cultivars. The marker TG689 was identified in almost all cultivars resistant to G. rostochiensis and together with other markers was used for verifying the resistance in a group of breeding lines. The marker TG689 was the most effective. However, the efficiency...

Energy Technology Data Exchange (ETDEWEB)

This contribution is an informal essay based on a talk delivered at the Institute for Mathematics and its Applications (IMA) in Minneapolis, under the summer program in molecular biology, July 18-22, 1994. I exclude many technical details, which can be found elsewhere, and instead focus on the basic ideas of molecular dynamics simulations, with the goal of conveying to students and non-specialists the key concepts of the theory and practice of large-scale simulations. Following a description of the basic idea in molecular dynamics, I discuss some of the practical details involved in simulations of large biological molecules, the numerical timestep problem, and approaches to this problem based on implicit-integration techniques. I end with a perspective of open challenges in the field and directions for future research. 79 refs., 6 figs., 1 tab.

British Library Electronic Table of Contents (United Kingdom)

Abstract The air-water interface presents several interesting features, namely a) a molecularly flat environment, b) a boundary region between two phases with different dielectric constants, c) permits or promotes dynamic interactions within the interface region, and d) a point of interaction between hydrophobic compounds and aqueous molecules. Accordingly, Langmuir monolayers at the air-water interface have several unique characteristics and properties, which require investigation. In this review-type personal account, typical examples of molecular recognition and molecular patterning at air-water interfaces are first introduced, followed by descriptions of specific and unusual properties of monolayers on water. In addition, two examples of our own results concerning Langmuir monolayers a...

Energy Technology Data Exchange (ETDEWEB)

The interfaces between metal electrodes and electroactive organic materials are important for the performance of organic electronic devices. One way of optimizing the anode/organic interface is the insertion of a (sub-)monolayer of molecular acceptors. Here we present an UPS study of new electron acceptor molecules deposited on Au(111), Cu(111) and Ag(111). This study intends to improve the understanding of how the interactions of specific electron withdrawing groups with metal surfaces are correlated with observed modifications of interfacial electron density distribution, work function change ({delta}{phi}), and the energy level alignment. We find that {delta}{phi}, which is the difference between the work function ({phi}) of the clean metal surface and {phi} after formation of a molecular monolayer, is a monotonic function of initial {phi} of the metal. Two different slopes were observed for acceptors with cyano and those with keto or nitro ...

International Nuclear Information System (INIS)

The antisymmetric many-body trial state which describes a system of interacting fermions is parametrized in terms of localized wave packets. The equations of motion are derived from the time-dependent quantum variational principle. The resulting fermionic molecular dynamics (FMD) equations include a wide range of semi-quantal to classical physics extending from deformed Hartree-Fock theory to newtonian molecular dynamics. Conservation laws are discussed in connection with the choice of the trial state. The model is applied to heavy-ion collisions with which its basic features are illustrated. The results show a great variety of phenomena including deeply inelastic collisions, fusion, incomplete fusion, fragmentation, neck emission, promptly emitted nucleons and evaporation. ((orig.)).

British Library Electronic Table of Contents (United Kingdom)

Abstract Localized regions of enhanced emission from HCO+, NH3 and other species near Herbig-Haro objects (HHOs) have been interpreted as arising in a photochemistry stimulated by the HHO radiation on high-density quiescent clumps in molecular clouds. Static models of this process have been successful in accounting for the variety of molecular species arising ahead of the jet; however, recent observations show that the enhanced molecular emission is widespread along the jet as well as ahead. Hence, a realistic model must take into account the movement of the radiation field past the clump. It was previously unclear as to whether the short interaction time between the clump and the HHO in a moving source model would allow molecules such as HCO+ to reach high enough levels, and to survive fo...

International Nuclear Information System (INIS)

This paper shows how molecular theory paves the way for accelerated aging tests of safety-related equipment in nuclear power plants, as required by NRC qualification programs. Arrhenius' model, based on an equation, provides useful information regarding the extent of molecular change as a function of time and temperature. Critical to determining the aging characteristics and qualified life of organic materials is the activation energy concept, which is derived from information gathered when the molecular reaction of the material is documented over the entire life cycle. In accelerated-aging applications, the importance of the model lies in characterizing the chemical related reactions of materials. The problem with the Arrhenius approach is that, in generating a testing period of reasonable duration, a rather high test temperature must be selected which may lead to an added and unrelated environmental effect.

Energy Technology Data Exchange (ETDEWEB)

Classical semiconductor physics has been continuously improving electronic components such as diodes, light-emitting diodes, solar cells and transistors based on highly purified inorganic crystals over the past decades. Organic semiconductors, notably polymeric, are a comparatively young field of research, the first light-emitting diode based on conjugated polymers having been demonstrated in 1990. Polymeric semiconductors are of tremendous interest for high-volume, low-cost manufacturing (''printed electronics''). Due to their rather simple device structure mostly comprising only one or two functional layers, polymeric diodes are much more difficult to optimize compared to small-molecular organic devices. Usually, functions such as charge injection and transport are handled by the same material which thus needs to be highly optimized. The present work contributes to expanding the knowledge on the physical ...

Energy Technology Data Exchange (ETDEWEB)

Bis(diphenylphosphino)phenylamine can be selectivity oxidized by S or Se in toluene or hexane solvents to the monooxidized thioyl or selenoyl products Ph[sub 2]PN(PH)PPh[sub 2]=E, (E = S, Se). These compounds act as bidentate chelate ligands toward metal complexes forming (CO)[sub 4]M(LL) (M = Mo, W), CO(Cl)Rh(LL), and Cl[sub 2]M(LL), (M = Pt, Pd) where (LL) is the thioyl or selenoyl derivative of the aminobis(phosphine). IR and NMR data are given for all complexes. The carbonyl infrared stretching frequencies show that the chelates form with the phosphine cis to any CO which is present. The [sup 31]P NMR of all complexes of two doublets except for the Rh complexes wherein the Rh spin also couples to phosphorous to produce two doublets of doublets. The [sup 2]J[sub PP] values range from 56 to 112 Hz. [sup 1]J[sub PSe] coupling provide valuable assistance for the assignment of the phosphorus resonances which range widely from 55 to 126 ppm for P[sup III] and from 60 to 80 ppm for the ...

Energy Technology Data Exchange (ETDEWEB)

A brief overview if provided of selected reports presented at the International Symposium on Molecular Mechanisms of Radiation- and Chemical Carcinogen-Induced Cell Transformation held at Mackinac Island, Michigan on September 19-23, 1993.

UK PubMed Central (United Kingdom)

Exercise promotes weight loss and improves insulin sensitivity. However, the molecular mechanisms mediating its beneficial effects are not fully understood. Obesity correlates with increased production...Full Text Available

UK PubMed Central (United Kingdom)

SummaryBrown fat is specialized in energy expenditure, a process that is principally controlled by the transcriptional co-activator PGC-1α. Here we describe a molecular...Full Text Available

UK PubMed Central (United Kingdom)

Angiokeratoma corporis diffusum with glycopeptiduria is a recently recognized inborn error of glycoprotein catabolism resulting from the deficient activity of human alpha-N-acetylgalactosaminidase (E.C....Full Text Available

UK PubMed Central (United Kingdom)

The trematode Fasciola hepatica (Fa.he.) is a common parasite of human and livestock. The hemoglobin (Hb) of Fa.he., a potential immunogen, was chosen for characterization...Full Text Available

UK PubMed Central (United Kingdom)

We use a novel normal mode analysis of an elastic network model drawn from configurations generated during microsecond all-atom molecular dynamics simulations to analyze the mechanism of auto-inhibition...Full Text Available

UK PubMed Central (United Kingdom)

One membrane oxygen enricher (Oxygen Enrichment Company OE-4E) and four molecular sieve (MS) concentrators (Mountain Medical Econo2, De Vilbiss MINI DeVO2, Cryogenic Roomate III, and Mountain Medical...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundThe molecular mechanisms of variations in individual longevity are not well understood, even though longevity can be increased substantially by means of diverse experimental...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundSpindle cell carcinoma (SpCC) is a rare microscopic type of cancer of the mouth and oropharynx. Although SpCC is thought to arise from squamous cell carcinoma (SCC), it...Full Text Available

UK PubMed Central (United Kingdom)

Exposure of albumin to Cu(II) (10-100 microM) and ascorbate (0.1-2 mM) results in extensive molecular modifications, indicated by decreased fluorescence and chain breaks. The rate of utilization of...Full Text Available

UK PubMed Central (United Kingdom)

Hibernators are unique among mammals in their ability to survive extended periods of time with core body temperatures near freezing and with dramatically reduced heart, respiratory, and metabolic rates...Full Text Available