International Nuclear Information System (INIS)

This paper is concerned with the determination of a unique scaling parameter in complex scaling analysis and with accurate calculation of dynamics resonances. In the preceding paper we have presented a theoretical analysis and provided a formalism for dynamical resonance calculations. In this paper we present accurate numerical results for two non-trivial dynamical processes, namely, models of diatomic molecular predissociation and of barrier potential scattering for resonances. The results presented in this paper confirm our theoretical analysis, remove a theoretical ambiguity on determination of the complex scaling parameter, and provide an improved understanding for dynamical resonance calculations in rigged Hilbert space.

British Library Electronic Table of Contents (United Kingdom)

Thin films of Ni and Ni alloy have been widely used in microelectromechanical systems (MEMS) and magnetic storage systems. As the dimensions of components in these systems decrease to the micro-scale, even the nano-scale, the interfacial phenomena significantly differ to the counterparts on the macro-scale. A better understanding of micro-/nano-tribology will benefit the fabrication of the small components. In this manuscript parallel molecular dynamics (MD) simulations have been conducted to investigate the nanoscratch behavior of nickel. The simulations are performed for two cases with different indenter shapes. Case I has a sharp indenter, while the indenter in Case II is blunt. It has been found that the indenter shape significantly influences the nanoscratch deformation. The sharp ind...

KoreaScience (Korea)

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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)

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)

Aminopeptidase II, one of the two major aminopeptidases in the giant alga Chara australis, was partially purified. Its molecular weight was estimated to be about 80,000 by gel permeation...Full Text Available

UK PubMed Central (United Kingdom)

A parallel bundle of transmembrane (TM) alpha-helices surrounding a central pore is present in several classes of ion channel, including the nicotinic acetylcholine receptor (nAChR). We have modeled...Full Text Available

UK PubMed Central (United Kingdom)

Advances in modern neuroscience require the identification of principles that connect different levels of experimental analysis, from molecular mechanisms to explanations of cellular functions,...Full Text Available

UK PubMed Central (United Kingdom)

The sequence-dependent structural variability and conformational dynamics of DNA play pivotal roles in many biological milieus, such as in the site-specific binding of transcription factors to target...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

This book contains over 20 selections. Some of the titles are: Continuum damage mechanics studies on the dynamic fracture of concrete; Dynamic compressive strength of cementitious materials; Rate-sensitivity of mode I and mode II fracture concrete; and An impact damage model of concrete.

Energy Technology Data Exchange (ETDEWEB)

The batchwise preparation of molecular sieves for methanol conversion shows some inconsistency in catalytic stability. This is a result mainly of the change of SiO/SUB/2/Al/SUB/2O/SUB/3 in ion exchange to an H-type sieve. The dealumination during ion exchange depends upon crystal size and structural factors, which can be characterised by the cyclohexane adsorption of the raw molecular sieve. A high SiO/SUB/2/Al/SUB/2O/SUB/3 H-molecular sieve can be prepared from a molecular sieve of high adsorption capacity, this leading to a catalyst of higher stability. (4 refs.)

Energy Technology Data Exchange (ETDEWEB)

In ab initio molecular dynamics, whenever information about the potential energy surface is needed for integrating the equations of motion, it is computed 'on the fly' using electronic structure calculations. For Born-Oppenheimer methods, the electronic structure calculations are converged, whereas in the extended Lagrangian approach the electronic structure is propagated along with the nuclei. Some recent advances for both approaches are discussed.

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 ...

British Library Electronic Table of Contents (United Kingdom)

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...

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.

UK PubMed Central (United Kingdom)

Hepatocellular carcinoma (HCC) is a primary malignancy of the liver, which is closely related to hepatitis C and cirrhosis. The molecular mechanisms underlying the hepatocarcinogenesis induced by HCV...Full Text Available

British Library Electronic Table of Contents (United Kingdom)

Predicted by stochastic models and observed experimentally in a number of isomerization reactions, viscosity-induced solvent effects manifest themselves in a significant departure of the reaction rates from the values expected on the basis of transition state theory. These effects are well understood within the framework of stochastic models; however, the predictive power of such models is limited by the fact that their parameters are not readily available. Experiment and molecular dynamics (MD) simulations can provide such information and can serve as the testing grounds for various stochastic models. In real solvents, a change in viscosity is inevitably associated with variation of at least one of the three factors - temperature, pressure, or solvent identity, resulting in different solv...

UK PubMed Central (United Kingdom)

Ligand exchange of hydrated metal complexes is common in chemical and biological systems. Using the ultrafast T-jump, we examined this process, specifically the transformation of aqua cobalt (II) complexes...Full Text Available

Science.gov (United States)

The Federal Highway Administration (FHWA) has put a high priority on the use of existing dynamic message signs (DMS) to provide travel time estimates to the public. The Oregon Department of Transportation (ODOT) has three DMS in the Portland metropolitan ...

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.

International Nuclear Information System (INIS)

A formalism for the dynamical treatment of the molecular orbitals of valence nucleons in nucleus-nucleus collisions is developed with the use of the coupled-reaction-channel (CRC) method. The Coriolis coupling effects as well as the finite mass effects of the nucleon are taken into account in this model, of rotating molecular orbitals, RMO. First, the validity of the concept is examined from the viewpoint of the multi-step processes in a standard CRC calculation for systems containing two identical [core] nuclei. The calculations show strong CRC effects particularly in the case where the mixing of different l-parity orbitals - called hybridization in atomic physics - occurs. Then, the RMO representation for active nucleons is applied to the same systems and compared to the CRC results. Its validity is investigated with respect to the radial motion (adiabaticity) and the rotation of the molecular axis ...

International Nuclear Information System (INIS)

This is the 1st revision of the INIS/ETDE Joint Thesaurus. It contains 20 953 valid descriptors and 8 600 forbidden terms. It was last updated in December 2003. The Joint Thesaurus contains the controlled terminology for indexing all information within the subject scope of both INIS (International Nuclear Information System) and ETDE (Energy Technology Data Exchange) information systems. The terminology is intended for use in subject description for input or retrieval of information in those systems. The thesaurus is a terminological control device used in translating from the natural language of documents, indexers or users into a more constrained system language It is also a controlled and dynamic vocabulary of semantically and generically related terms which covers a specific domain of knowledge. The domain of knowledge covered by this Thesaurus includes physics (in particular, plasma physics, atomic and molecular physics, and especially ...

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.

International Nuclear Information System (INIS)

The PbII binding characteristics of the previously reported PbII binding proteins of rat kidney cytosol were investigated further. Saturation and Scatchard analysis of "2"0"3Pb binding in whole cytosol and in 40% saturated ammonium sulfate precipitated fractions disclosed a class of relatively high-affinity sites with an apparent Kd of approximately 50 nM and binding capacities of approximately 41 and 9 pmol/mg of protein, respectively. Two "2"0"3Pb binding proteins with approximate molecular masses of 63K and 11.5K daltons and a high molecular weight component (greater than 200K) were isolated by Sepharose-6B column chromatography. The time course of association of "2"0"3Pb with cytosol and the 63K protein showed maximum binding at 18 hr which was stable up to 25 hr at 4 degrees C. The approximate half-time dissociation rate (T 1/2) of specifically bound "2"0"3Pb to the 63K protein was 100 min at 4 ...

Science.gov (United States)

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

International Nuclear Information System (INIS)

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

Energy Technology Data Exchange (ETDEWEB)

Research performed at LAMPF during 1985 is reported in the areas of: nuclear and particle physics; atomic and molecular physics; materials science; radiation-effects studies; biomedical research and instrumentation; nuclear chemistry; radioisotope production; and physics theory. Also reported are the status of LAMPF-II, facility development work, and accelerator operations. (LEW)

Energy Technology Data Exchange (ETDEWEB)

The buckling behaviors of double-walled carbon nanotubes (DWCNTs) under torsion are investigated by using molecular dynamics (MD) simulations. The effect of length on the torsional buckling behaviors of DWCNTs is examined for the first time. The simulation results show that the DWCNTs experience gradual or simultaneous buckling deformations depending on their lengths. In addition, the effect of the inner tube in a DWCNT on its torsional buckling behavior is also examined. The presence of the inner tube triggers van der Waals (vdW) interactions between it and the outer tube and thus leads to a stiffening effect of the DWCNT against torsional deformation. Whether the ends of the inner tube are free or fixed and whether it is subject to a torque or not, the critical torque and the critical torsional angle of the outer tube are only marginally affected.

Energy Technology Data Exchange (ETDEWEB)

An all-atom polarizable chloroform (CHCl{sub 3}) potential model has been developed using the classical molecular dynamics techniques. This potential is shown to reproduce reasonably well the structural, dynamical, and thermodynamic properties of bulk liquid CHCl{sub 3} at various temperatures and pressures. With this potential, we carried out computer simulations to investigate the CHCl{sub 3}-H{sub 2}O liquid/liquid interface. Detailed structural and electrical properties at the interface will be analyzed via the density profile, radial distribution functions, molecular orientation, hydrogen bonding, and the z-dependent dipole distributions. Comparison will also be made to the results of the CCl{sub 4}-H{sub 2}O liquid/liquid interface.

CERN Document Server

substrate). Within each group of simulations, three lubricant film thicknesses are studied to examine the effect of varying lubricant thickness. Statistical data are collected from each simulation and presented in this work. Via these data, together with the evolution, of atomic and molecular configurations, a very detailed picture of the properties of this thin film interface is presented. In particular, we conclude that perfluoropolyether lubricant forms distinct molecular layers when confined between two substrates, the rate of heat generation under shearing conditions typical of those in a head-disk interface is insufficient for thermal mechanisms to result directly in lubricant degradation, and mechanical stresses attained in the head-disk interface are unlikely to result in any significant degree of lubricant degradation. This thesis examines the tribology of a head-disk interface in an operating hard disk drive via non-equilibrium ...

International Nuclear Information System (INIS)

This handbook breaks down the complex field of nuclear reactor calculations into major steps. Each step presents a detailed analysis of the problems to be solved, the parameters involved, and the elaborate computer programs developed to perform the calculations. This book bridges the gap between nuclear reactor theory and the implementation of that theory, including the problems to be encountered and the level of confidence that should be given to the methods described. Volume II: Monte Carlo Calculations for Nuclear Reactors. In-Core Management of Four Reactor Types. In-Core Management in CANDU-PHW Reactors. Reactor Dynamics. The Theory of Neutron Leakage in Reactor Lattices. Index.

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 ...

International Nuclear Information System (INIS)

This is the second revision of the ETDE/INIS Joint Thesaurus, including all updates up to September 2006. It contains 21 147 valid descriptors and 9 114 forbidden terms. The Joint Thesaurus contains the controlled terminology for indexing all information within the subject scopes of the International Nuclear Information System (INIS) and the Energy Technology Data Exchange (ETDE). The terminology is intended for use in subject descriptions for input or retrieval of information in these systems. The thesaurus is a terminological control device used in translating from the natural language of documents, indexers or users into a more constrained system language It is also a controlled and dynamic vocabulary of semantically and generically related terms which covers a specific domain of knowledge. The basic terminology in this thesaurus goes back to the 1969 edition of the EURATOM Thesaurus. The structure subsequently given to that terminology was the result of a ...

Energy Technology Data Exchange (ETDEWEB)

Classical molecular dynamics simulations are carried out to investigate the salvation shell exchange kinetics of potassium ion in bulk water, chloroform, and carbon tetrachloride. The reactive flux method is used to compute the dissociation rates. The influence of the solvent on the reaction rates and kinetic properties of this exchange process will be discussed. Comparison will be also be made to the prediction of the Grote-Hynes theory.

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 ...

Energy Technology Data Exchange (ETDEWEB)

The authors consider the dynamics of interacting elastic disks in the plane. This is an experimentally realizable two-dimensional model of dry granular flow where the stresses can be visualized using the photoelastic effect. As the elastic disks move in a vacuum, they interact through collisions with each other and with the surrounding geometry. Because of the finite propagation speed of deformations inside each grain it can be difficult to capture computationally even simple experiments involving just a few interacting grains. The goal of this project is to improve our ability to simulate dense granular flow in complex geometry. They begin this process by reviewing some past work, how they can improve upon previous work. the focus of this project is on capturing the elastic dynamics of each grain in an approximate, computationally tractable, model that can be coupled to a molecular dynamics scheme.

International Nuclear Information System (INIS)

The loop quantum cosmology 'improved dynamics' of the Bianchi type IX model are studied. The action of the Hamiltonian constraint operator is obtained via techniques developed for the Bianchi type I and type II models, no new input is required. It is shown that the big bang and big crunch singularities are resolved by quantum gravity effects. We also present effective equations which provide quantum geometry corrections to the classical equations of motion.

Science.gov (United States)

The presence of two major aminopeptidases (aminopeptidases I and II) in the giant alga Chara australis was shown using polyacrylamide gel electrophoresis. Partially purified aminopeptidase I had a molecular weight of about 120,000, hydrolyzed both leucine-?-naphthylamide (pH optimum 6.0) and alanine-?-naphthylamide (pH optimum 7.5), and was located both inside and outside the vacuole. Aminopeptidase I was inhibited by p-chloromercuribenzoic acid, iodoacetic acid, 1,10-phenanthroline, and N-tosyl-l-phenylalanine chloromethyl ketone. Aminopeptidase II hydrolyzed alanine-?-naphthylamide but not leucine-?-naphthylamide and was located only outside the vacuole.ImagesFig. 1Fig. 2Fig. 4Fig. 5

International Nuclear Information System (INIS)

Two aspects of the chromatin repeat length (r_l) are discussed: (i) Why is r_l longer for slowly dividing cells than in rapidly dividing cells?, and (ii) Why is the temporal evolution of r_l a decreasing function of time (t) in mammalian cortical neurons whereas it is an increasing function of t for granule cells around the time of birth? These questions are discussed in terms of a hypothesis which assumes a correlation between deoxyribonucleic acid (DNA) packaging, transcription, and replication. (author). 27 refs.

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 wires forming a pentagonal atomic ...

Energy Technology Data Exchange (ETDEWEB)

Batch and dynamic flow biosorption studies were carried out using the waste biomass entrapped in silica-gel matrix for the removal of nickel(II) ions from synthetic solutions and real wastewater. Batch biosorption conditions were examined with respect to initial pH, S/L ratio, contact time, and initial nickel ion concentration. Zeta potential measurements showed that immobilized biosorbent was negatively charged in the pH range of 3.0-8.0. The immobilized biomass was found to possess relatively high biosorption capacity (98.01 mg g{sup -1}), and biosorption equilibrium was established in a short time of operation (5 min). The equilibrium data were followed by Langmuir, Freundlich, and Dubinin-Radushkevich isotherm models. Scanning electron microscope analysis was used to screen the changes on the surface structure of the waste biomass after immobilization and nickel(II) biosorption. Sorbent-sorbate interactions were ...

Energy Technology Data Exchange (ETDEWEB)

The herpes simplex virus type 1 thymidine kinase (HSV1-TK) reporter system is being used to directly and indirectly monitor therapeutic gene expression, immune cell trafficking and protein-protein interactions in various living animals. However, the issues of HSV1-TK enzyme stability in living cells and whether this reporter system is optimal for dynamic studies of gene expression events in genetic imaging have not be addressed. The purpose of the present study was to evaluate the application of this reporter system in dynamic studies of transcriptional gene regulation. To achieve this purpose, we established two tetracycline-inducible murine sarcoma cell lines, tetracycline-turn-off HSV1-tk-expressing cell line (NG4TL4/tet-off-HSV1-tk) and tetracycline-turn-off Luc-expressing cell line (NG4TL4/tet-off-Luc), to create an artificially regulated gene expression model in vitro. The dynamic transcriptional events mediating a ...

British Library Electronic Table of Contents (United Kingdom)

The interaction between molecules and solid surfaces plays important roles in various applications, including catalysis, sensors, nanoelectronics, and solar cells. Surprisingly, a full understanding of molecule-surface interaction at the quantum mechanical level has not been achieved even for very simple molecules, such as water. In this mini-review, we report recent progresses and current status of studies on interaction between representative molecules and surfaces. Taking water/metal, DNA bases/carbon nanotube, and organic dye molecule/oxide as examples, we focus on the understanding on the microstructure, electronic property, and electron-ion dynamics involved in these systems obtained from first-principles quantum mechanical calculations. We find that a quantum mechanical description ...

Energy Technology Data Exchange (ETDEWEB)

Large-scale three dimensional molecular dynamics simulations of hopper flow are presented. The flow rate of the system is controlled by the width of the aperture at the bottom. As the steady-state flow rate is reduced, the force distribution P(f) changes only slightly, while there is a large change in the impulse distribution P(i). In both cases, the distributions show an increase in small forces or impulses as the systems approach jamming, the opposite of that seen in previous Lennard-Jones simulations. This occurs dynamically as well for a hopper that transitions from a flowing to a jammed state over time. The final jammed P(f) is quite distinct from a poured packing P(f) in the same geometry. The change in P(i) is a much stronger indicator of the approach to jamming. The formation of a peak or plateau in P(f) at the average force is not a general feature of the approach to jamming.

Science.gov (United States)

Molecular dynamics simulations have been used to study the differences between two DNA and RNA 14-mer quadruplexes of analogous sequences. Their structures present a completely different fold: DNA forms a bimolecular quadruplex containing antiparallel strands and diagonal loops; RNA forms an intrastrand parallel quadruplex containing a G-tetrad and an hexad, which dimerizes by hexad stacking. We used a multiscale computational approach combining classical Molecular dynamics simulations and density functional theory calculations to elucidate the difference in stability of the 2-folds and their ability in coordinating cations. The presence of 2'-OH groups in the RNA promotes the formation of a large number of intramolecular hydrogen bonds that account for the difference in fold and stability of the two 14-mers. We observe that the adenines in the RNA quadruplex play a key role in conserving the geometry ...

International Nuclear Information System (INIS)

We studied the magnetic dipole moments #mu# of even-odd C isotopes, ranging from proton-rich to neutron-rich nuclei, with antisymmetrized molecular dynamics (AMD). The results are in good agreement with the experimental data. In the "9C ground state the total intrinsic spin of the protons is found to be nonzero (S_p#not =#0), which is unusual in even-odd nuclei. The interesting point is that the spin-orbit force breaks slightly the coupling off of intrinsic spins of the even nucleon group in isospin T=3/2 nuclei. This result is consistent with the newly measured #mu# data that, when combined with "9Li data, indicate an unusual left-angle #sigma# right-angle value larger than unity. A #mu# moment -1.05#mu#_N of "1"7C is theoretically predicted. We also show a good reproduction of E2 transition data. copyright 1996 The American Physical Society.

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)

We numerically constructed elementary phase-correct global quantum gates by using molecular electronic and vibrational states to encode two qubits and implement the Deutsch-Jozsa algorithm. The calculations were based on optimal control theory (OCT). The molecular species we chose were Na{sub 2} and Li{sub 2}. The electronic X{sup 1}{sigma}{sub g}{sup +} and A{sup 1}{sigma}{sub u}{sup +} states were taken as two orthonormalized energy levels of the electronic qubit. The vibrational qubits were those involved in these electronic states. The time duration of the optimized pulses with high fidelity was typically 500-900 fs, which reflects the wavepacket dynamics in electronically ground and excited states. When implementing the Deutsch-Jozsa algorithm by combining these elementary gates, we obtained a maximum probability 83.12% for Li{sub 2} molecule, which indicates that the electronic-vibrational qubits are worse than the ...

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 composed of 26 structures from 2l kinds of aromatic cluster structures, 27 bonds from 2 kinds of bridged bonds, and 16 groups from 2 kinds of ...

International Nuclear Information System (INIS)

We have performed molecular dynamics simulations of radiation damage in fused silica. In this study, we discuss the role of successive cascade overlap on the saturation and self-healing of oxygen vacancy defects in the amorphous fused silica network. Furthermore, we present findings on the topological changes in fused silica due to repeated energetic recoil atoms. These topological network modifications consistent with experimental Raman spectroscopic observation on neutron and ion irradiated fused silica are indicators of permanent densification that has also been observed experimentally.

Energy Technology Data Exchange (ETDEWEB)

The primary objective is to perform a fundamental study of filtration of nanoparticles, and to obtain filtration knowledge necessary to design particle collection devices/systems for nanoparticle processing and for preventing nanoparticle emissions into the environment. The research covered a wide area relevant to nanoparticle filtration, under these main topics: (1) nanoparticle filtration and molecular dynamics simulation, (2) nanoparticle virtual impactor, (3) particle transport under low pressure, and (4) development of a high-throughput nanoparticle generator. A number of novel tools and numerical models have been developed under the DOE support.

British Library Electronic Table of Contents (United Kingdom)

This paper is devoted to investigate the influences of thermal dispersion and magnetic field on a hot semi-infinite vertical porous plate embedded in a saturated Darcy-Forchheimer-Brinkman porous medium. The coefficient of thermal diffusivity has been assumed to be the sum of the molecular diffusivity and the dynamic diffusivity due to mechanical dispersion. The effects of transverse magnetic field parameter (Hartmann number Ha), Reynolds number Re (different velocities), Prandtl number Pr (different types of fluids) and dispersion parameter on the wall shear stress and the heat transfer rate are discussed.

Energy Technology Data Exchange (ETDEWEB)

Restructuring of power system has changed the traditional planning objectives and introduced challenges in the field of Transmission Expansion Planning (TEP). Due to these changes, new approaches and criteria are needed for transmission planning in deregulated environment. Therefore, in this paper, a dynamic expansion methodology is presented using a multi-objective optimization framework. Investment cost, congestion cost and reliability are considered in the optimization as three objectives. To overcome the difficulties in solving the non-convex and mixed integer nature of the optimization problems, a Non-Dominated Sorting Genetic Algorithm (NSGA II) approach is used followed by a fuzzy decision making analysis to obtain the final optimal solution. The planning methodology has been demonstrated on the IEEE 24-bus test system and north-east of Iran national 400 kV transmission grid to show the feasibility and capabilities of the proposed ...

Energy Technology Data Exchange (ETDEWEB)

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 ...

DEFF Research Database (Denmark)

There is very little known about the long-term evolution of the MHC and MHC-like molecules. This is because both the theory (the evolutionary questions and models) and the practice (the animals systems, functional assays and reagents to identify and characterize these molecules) have been difficult to develop. There is no molecular evidence yet to decide whether vertebrate immune systems (and particularly the MHC molecules) are evolutionarily related to invertebrate allorecognition systems, and the functional evidence can be interpreted either way. Even among the vertebrates, there is great heterogeneity in the quality and quantity of the immune response. The functional evidence for T-lymphocyte function in jawless and cartilagenous fish is poor, while the bony fish seem to have many characteristics of a mammalian immune system. The organization and sequence of fish Ig genes also indicate that important events in the evolution of the immune system and the MHC ...

Energy Technology Data Exchange (ETDEWEB)

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

International Nuclear Information System (INIS)

We consider a D-brane probe in the unstable string background associated with flux branes. The twist in the spacetime metric reponsible for supersymmetry breaking is shown to manifest itself in the mixing of open Wilson lines with the phases of some adjoint matter fields, resulting in a nonlocal and nonsupersymmetric form of Yang-Mills theory as the probe dynamics. This provides a setup where one can study the fate of a large class of unstable closed string theories that includes as a limit type 0 theories and various orbifolds of type II and type 0 theories. We discuss the limit of C/Z_n orbifold in some detail and speculate on the couplings with closed string tachyons.

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We consider the dynamics toward the initial singularity of Bianchi type IX vacuum and orthogonal perfect fluid models with a linear equation of state. The 'Bianchi type IX attractor theorem' states that the past asymptotic behavior of generic type IX solutions is governed by Bianchi type I and II vacuum states (Mixmaster attractor). We give a comparatively short and self-contained new proof of this theorem. The proof we give is interesting in itself, but more importantly it illustrates and emphasizes that type IX is special, and to some extent misleading when one considers the broader context of generic models without symmetries.

CERN Document Server

We consider the dynamics towards the initial singularity of Bianchi type IX vacuum and orthogonal perfect fluid models with a linear equation of state. The `Bianchi type IX attractor theorem' states that the past asymptotic behavior of generic type IX solutions is governed by Bianchi type I and II vacuum states (Mixmaster attractor). We give a comparatively short and self-contained new proof of this theorem. The proof we give is interesting in itself, but more importantly it illustrates and emphasizes that type IX is special, and to some extent misleading when one considers the broader context of generic models without symmetries.

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The mathematical apparatus of quantum-mechanical angular momentum (re)coupling, developed originally to describe spectroscopic phenomena in atomic, molecular, optical and nuclear physics, is embedded in modern algebraic settings which emphasize the underlying combinatorial aspects. SU(2) recoupling theory, involving Wigner's 3nj symbols, as well as the related problems of their calculations, general properties, asymptotic limits for large entries, nowadays plays a prominent role also in quantum gravity and quantum computing applications. We refer to the ingredients of this theory-and of its extension to other Lie and quantum groups-by using the collective term of 'spin networks'. Recent progress is recorded about the already established connections with the mathematical theory of discrete orthogonal polynomials (the so-called Askey scheme), providing powerful tools based on asymptotic expansions, which correspond on the physical side to ...

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

International Nuclear Information System (INIS)

The transfer kinetics of the negatively charged glycosphingolipid II"3-N-acetylneuraminosyl-gangliotetraosylceramide (GM_1) were investigated by monitoring tritiated GM_1 movement between donor and acceptor vesicles. After appropriate incubation times at 45 "0C, donor and acceptor vesicles were separated by molecular sieve chromatography. Donors were small unilamellar vesicles produced by sonication, whereas acceptors were large unilamellar vesicles produced by either fusion or ethanol injection. Initial GM_1 transfer to acceptors followed first-order kinetics with a half-time of about 40 h assuming that GM_1 is present in equal mole fractions in the exterior and interior surfaces of the donor vesicle bilayer and that no glycolipid flip-flop occurs. GM_1 net transfer was calculated relative to that of ["1"4C]cholesteryl oleate, which served as a nontransferable marker in the donor vesicles. Factors affecting the GM_1 interbilayer transfer rate ...

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?...

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...

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...

Energy Technology Data Exchange (ETDEWEB)

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.

CERN Document Server

Spatial Fluorescence Cross Correlation Spectroscopy is a rarely investigated version of Fluorescence Correlation Spectroscopy, in which the fluorescence signals from differ-ent observation volumes are cross-correlated. In the reported experiments, two observation volumes, typically shifted by a few $\\mu$m, are produced, with a Spatial Light Modulator and two adjustable pinholes. We illustrated the feasibility and potentiality of this technique by: i) measuring molecular flows, in the range 0.2 - 1.5 $\\mu$m/ms, of solutions seeded with fluorescent nanobeads or rhodamine molecules (simulating active transport phenomenons); ii) investigating the perme-ability of phospholipidic membrane of Giant Unilamellar Vesicles versus hydrophilic or hydrophobic molecules (in that case the laser spots were set on both sides of the mem-brane). Theoretical descriptions are proposed together with a discussion about FCS based, alternative methods.

British Library Electronic Table of Contents (United Kingdom)

Abstract Gelatinization temperature (GT) is an important parameter in evaluating the cooking and eating quality of rice. Indeed, the phenotype, biochemistry and inheritance of GT have been widely studied in recent times. Previous map-based cloning revealed that GT was controlled by ALK gene, which encodes a putative soluble starch synthase II-3. Complementation vector and RNAi vector were constructed and transformed into Nipponbare mediated by Agrobacterium. Phenotypic and molecular analyses of transgenic lines provided direct evidence for ALK as a key gene for GT. Meanwhile, amylose content, gel consistency and pasting properties were also affected in transgenic lines. Two of four nonsynonymous single nucleotide polymorphisms in coding sequence of ALK were identified as essential for GT. ...

Energy Technology Data Exchange (ETDEWEB)

Molecular simulation aims at simulating particles in interaction, describing a physico-chemical system. When considering Markov Chain Monte Carlo sampling in this context, we often meet the same problem of statistical efficiency as with Molecular Dynamics for the simulation of complex molecules (polymers for example). The search for a correct sampling of the space of possible configurations with respect to the Boltzmann-Gibbs distribution is directly related to the statistical efficiency of such algorithms (i.e. the ability of rapidly providing uncorrelated states covering all the configuration space). We investigated how to improve this efficiency with the help of Artificial Evolution (AE). AE algorithms form a class of stochastic optimization algorithms inspired by Darwinian evolution. Efficiency measures that can be turned into efficiency criteria have been first searched before identifying parameters that could be ...

Science.gov (United States)

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When liquids are confined in nano-scopic dimensions, their properties differ from the corresponding bulk liquid, due to their reduced dimensionality and surface effects. Phase transition temperatures and pressures are often shifted from the bulk values and new phases can appear due to the strong interactions of the molecules with the confining walls. We have studied the structural and dynamical properties of aromatic liquids such as benzene, toluene, and ortho-terphenyl confined in nano-porous materials, MCM-41 and SBA-15, synthesized and characterized in our laboratory. A non-trivial dependence of the glass transition temperature, T{sub g}, on the pore size and surface treatment of nano-porous materials is confirmed and interpreted as resulting from a competition between the fluid-wall and fluid-fluid intermolecular interactions. An increase of T{sub g} is observed for small pore sizes and attractive surface while T{sub g} decreases for non attractive surface, ...

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

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The diffusion of methane confined in nano-porous carbon aerogel with the average pore size 48 {angstrom} and porosity 60% was investigated as a function of pressure at T = 298 K using quasi-elastic neutron scattering (QENS). The diffusivity of methane shows a clear effect of confinement: it is about two orders of magnitude lower than in bulk at the same thermodynamic conditions and is close to the diffusivity of liquid methane at 100 K (i.e. {approx} 90 K below the liquid-gas critical temperature T{sub C} {approx} 191 K). The diffusion coefficient (D) of methane initially increases with pressure by a factor of {approx}2.5 from 3.47 {+-} 0.41 x 10{sup -10} m{sup 2} s{sup -1} at 0.482 MPa to D = 8.55 {+-} 0.33 x 10{sup -10} m{sup 2} s{sup -1} at 2.75 MPa and starts to decrease at higher pressures. An explanation of the observed non-monotonic behavior of the diffusivity in the confined fluid is based on the results of small-angle neutron scattering experiments of the phase behavior of ...

British Library Electronic Table of Contents (United Kingdom)

Abstract Grazing incidence X-ray diffraction (GI-XRD) is used to characterize the crystallographic dynamics of low molecular weight (LMW) and high molecular weight (HMW) poly(3-hexylselenophene) (P3HS) films and blend films of P3HS with [6-6-]-phenyl-C61-butyric acid methyl ester (PCBM) as a function of -step-by-step- thermal annealing, from room temperature to 250-C. The temperature-dependent GIXRD data show how the melting point of P3HS crystallites is decreased by the presence of PCBM. P3HS crystallite domain sizes dramatically increase upon annealing to the P3HS melting temperature. The formation of well-oriented HMW P3HS crystallites with the (100) plane parallel to the substrate (edge-on orientation), when cooled from melt, are observed. We compare the behaviour of P3HS pure and blen...

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On June 2, 1992, Landers` earthquake struck the Solar Electric Generating System II, located in Daggett, California. The 30 megawatt power station, operated by the Daggett Leasing Corporation (DLC), suffered substantial damage due to structural failures in the solar farm. These failures consisted of the separation of sliding joints supporting a distribution of parabolic glass mirrors. At separation, the mirrors fell to the ground and broke. It was the desire of the DLC and the Solar Thermal Design Assistance Center (STDAC) of Sandia National Laboratories (SNL) and to redesign these joints so that, in the event of future quakes, costly breakage will be avoided. To accomplish this task, drawings of collector components were developed by the STDAC, from which a detailed finite element computer model of a solar collector was produced. This nonlinear dynamic model, which consisted of over 8,560 degrees of freedom, underwent model reduction to form a ...

British Library Electronic Table of Contents (United Kingdom)

The utilization of thermal fluctuations or Johnson/Nyquist noise as a spectroscopic method to determine transport properties in conductors or semiconductors is developed. The autocorrelation function is obtained from power spectral density measurements thus enabling electronic transport property calculation through the Green-Kubo formalism. This experimental approach is distinct from traditional numerical methods such as molecular dynamics simulations, which have been used to extract the autocorrelation function and directly related physics only. This work reports multi-transport property measurements consisting of the electronic relaxation time, resistivity, mobility, diffusion coefficient, electronic contribution to thermal conductivity and Lorenz number from experimental data. Double va...

British Library Electronic Table of Contents (United Kingdom)

SummaryBackground Intracellular transport via processive kinesin, dynein, and myosin molecular motors plays an important role in maintaining cell structure and function. In many cases, cargoes move distances longer than expected for single motors; there is significant evidence that this increased travel is in part due to multiple motors working together to move the cargoes. Although we understand single motors experimentally and theoretically, our understanding of multiple motors working together is less developed. Results We theoretically investigate how multiple kinesin motors function. Our model includes stochastic fluctuations of each motor as it proceeds through its enzymatic cycle. Motors dynamically influence each other and function in the presence of thermal noise and viscosity. We...

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Protein motions on all timescales faster than molecular tumbling are encoded in the spectral density. The dissection of complex protein dynamics is typically performed using relaxation rates determined at high and ultra-high field. Here we expand this range of the spectral density to low fields through field cycling using the nucleocapsid protein of the SARS coronavirus as a model system. The field-cycling approach enables site-specific measurements of R{sub 1} at low fields with the sensitivity and resolution of a high-field magnet. These data, together with high-field relaxation and heteronuclear NOE, provide evidence for correlated rigid-body motions of the entire {beta}-hairpin, and corresponding motions of adjacent loops with a time constant of 0.8 ns (mesodynamics). MD simulations substantiate these findings and provide direct verification of the time scale and collective nature of these motions.

DEFF Research Database (Denmark)

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

International Nuclear Information System (INIS)

We present results of multiple-time-scale simulations of 5, 10 and 15 keV low temperature ion implantation of arsenic on silicon (100), followed by high temperature anneals. The simulations start with a molecular dynamics (MD) calculation of the primary state of damage after 10ps. The results are then coupled to a kinetic Monte Carlo (MC) simulation of bulk defect diffusion and clustering. Dose accumulation is achieved considering that at low temperatures the damage produced in the lattice is stable. After the desired dose is accumulated, the system is annealed at 800 degrees C for several seconds. The results provide information on the evolution for the damage microstructure over macroscopic length and time scales and affords direct comparison to experimental results. We discuss the database of inputs to the MC model and how it affects the diffusion process.

British Library Electronic Table of Contents (United Kingdom)

The atomic mechanism of a glass-to-liquid transition in a monatomic Lennard-Jones (LJ) glass was studied using the molecular dynamics (MD) method. Glassy models were heated up from low temperature at two different heating rates and a glass-to-liquid transition found to occur at the higher heating rate. The temperature dependence of the potential energy, mean-squared-displacements (MSD) of the atoms and the self-intermediate scattering function indicate clearly that a glass transition occurs in the system. The atomic mechanism of the glass-to-liquid transition was investigated by analyzing the spatio-temporal arrangement of liquid-like atoms in the system upon heating. Liquid-like atoms were detected using the Lindemann-melting-like criterion. Upon heating, liquid-like atoms occur at temper...

CERN Document Server

X11 Desktop Environments (KDE and GNOME) - Part II

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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 structure. Starting from structures calculated by the program CYANA, two different molecular ...

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This paper is an introduction course in modelling turbulent thermohydraulics, aimed at computational fluid dynamics users. No specific knowledge other than the Navier Stokes equations is required beforehand. Chapter I (which those who are not beginners can skip) provides basic ideas on turbulence physics and is taken up in a textbook prepared by the teaching team of the ENPC (Benque, Viollet). Chapter II describes turbulent viscosity type modelling and the 2k-{epsilon} two equations model. It provides details of the channel flow case and the boundary conditions. Chapter III describes the `standard` (R{sub ij}-{epsilon}) Reynolds tensions transport model and introduces more recent models called `feasible`. A second paper deals with heat transfer and the effects of gravity, and returns to the Reynolds stress transport model. (author). 37 refs.

British Library Electronic Table of Contents (United Kingdom)

The management programs for invasive species have been proposed and implemented in many regions of the world. However, practitioners and scientists have not reached a consensus on how to control them yet. One reason is the presence of various uncertainties associated with the management. To give some guidance on this issue, we characterize the optimal strategy by developing a dynamic model of invasive species management under uncertainties. In particular, focusing on (i) growth uncertainty and (ii) measurement uncertainty, we identify how these uncertainties affect optimal strategies and value functions. Our results suggest that a rise in growth uncertainty causes the optimal strategy to involve more restrained removals and the corresponding value function to shift up. Furthermore, we also...

British Library Electronic Table of Contents (United Kingdom)

Equinovarus of the foot is the most common lower extremity deformity following traumatic brain injury. We evaluated outcomes of the split anterior tibialis tendon transfer (SPLATT) for correction of equinovarus in 47 patients with hemiplegic traumatic brain injury and specifically studied differences in outcomes with two tendon fixation techniques. Seventeen patients constituting Group I underwent fixation with one technique and 30 constituting Group II had another technique. Patients in both groups had appropriate procedures based on dynamic electromyography and gait analyses. Both groups were demographically comparable. All 47 feet were corrected to plantigrade position. Thirty-six of 47 patients became brace-free at final followup. There was a notable decrease in the use of ambulatory a...

Energy Technology Data Exchange (ETDEWEB)

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)

Electron and ion beam dynamics of the PF-1000 facility were investigated for the first time at its upper energy limit (?1 MJ) in relation to neutron emission, the pinch's plasma ('target') characteristics and some other parameters with the help of a number of diagnostics with ns temporal resolution. Special attention was paid to the temporal and the spatial cross correlations of different phenomena. Results of these experiments are in favour of a neutron emission model based on ion beam-plasma interaction with three important features: (1) the plasma target is hot and confined during a few 'inertial confinement times'; (2) the ions of the main part of the beam are magnetized and entrapped around the pinch plasma target for a period longer than the characteristic time of the plasma inductive storage system and (3) ion-ion collisions (both fusion collisions, due to head-on impacts and Coulomb collisions) are responsible for neutron emission. Analysis has shown that ...

Science.gov (United States)

Genetics, Genomics, and Molecular Biology USGS scientists develop and integrate new genetic and molecular techniques into systematic analyses to describe individuals and populations of fish .....

International Nuclear Information System (INIS)

The optical, electromagnetic and mechanical properties of thin films (TFs) are directly correlated to their morphology at the nanoscale. This, in concert with the fact that new deposition techniques are enabling the growth of thin films with very complex morphologies, there is an increasing interest in model-based simulation (MBS) for the design of engineering structures (including nanostructures), and increasing computer speeds are beginning to make MBS an effective design tool capable of bridging the nanoscale with the continuum scale, has made it increasingly important to understand how the nanostructure of a thin film impacts its properties at all length scales. The authors have developed the capability to determine the mechanical properties of thin films with amorphous nanostructure by combining molecular dynamics, i.e., position of particles (e.g., atoms or molecules) and their interatomic potential(s), with continuum mechanics ...

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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 ...

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

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Energy Technology Data Exchange (ETDEWEB)

Platinum(II) complexes have been investigated in the hydration of alkynes. These catalysts offer improved regioselectivity over Hg(II) counterparts. 1 fig., 2 tabs.

CERN Document Server

We use X-ray scattering and molecular simulations to investigate the structural properties of complexes of multivalent cationic lipids and DNA molecules. At low mole fraction of neutral lipids (NLs), $\\Phi_{\\rm NL}$, the complexes show dramatic DNA compaction down to essentially close packed DNA arrays with a DNA interaxial spacing $d_{\\rm DNA}=25\\AA$. A gradual increase in $\\Phi_{\\rm NL}$ does not lead to a continuous increase in $d_{\\rm DNA}$ as observed for DNA complexes of monovalent cationic lipids (CLs). Instead, distinct spacing regimes exist, with sharp transitions between them. Three packing states have been identified: (i) close packed, (ii) condensed, but not close packed, with $d_{\\rm DNA}=27-28\\AA$, and (iii) an expanded state, where $d_{\\rm DNA}$ increases gradually with $\\Phi_{\\rm NL}$. Based on our experimental and computational results, we conclude that the DNA condensation is mediated by the multivalent cationic ...

CERN Document Server

We outline to the community the value of a Magellanic Clouds Survey that consists of three components: I) a complete-area, high resolution, multi-band UV-near-IR broadband survey; II) a narrowband survey in 7 key nebular filters to cover a statistically significant sample of representative HII regions and a large-area, contiguous survey of the diffuse, warm ISM; and III) a comprehensive FUV spectroscopic survey of 1300 early-type stars. The science areas enabled by such a dataset are as follows: A) assessment of massive star feedback in both HII regions and the diffuse, warm ISM; B) completion of a comprehensive study of the 30 Doradus giant extragalactic HII region (GEHR); C) development and quantitative parameterization of stellar clustering properties; D) extensive FUV studies of early-type stellar atmospheres and their energy distributions; and E) similarly extensive FUV absorption-line studies of molecular cloud structure and ISM ...

CERN Document Server

We numerically investigate whether and how gaseous ejecta from AGB stars can be converted into new stars within originally massive star clusters (MSCs) in order to understand the origin of multiple stellar populations in globular clusters (GCs). We adopt a scenario in which (i) MSCs with masses of M_s can be formed from high-mass, high-density giant molecular clouds (GMCs) in their host galactic building blocks embedded in dark matter halos at high redshifts and (ii) their evolution therefore can be significantly influenced by M_s, their initial locations, and physical properties of their hosts. Our 3D hydrodynamical simulations show that gaseous ejecta from AGB stars can be retained within MSCs and consequently converted into new stars very efficiently in the central regions of MSCs, only if M_s exceed a threshold mass (M_th) of ~10^6 M_sun. The new stars can correspond to the ``second generation (SG)'' of stars with higher Na and lower O ...

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The expression of three c-onc genes (c-erb, c-myc, c-myb) was investigated in five cell lines established from fibrosarcomas induced with 20-methylcholanthrene (MCA) of Japanese quails. These cell lines showed low levels of the three c-onc genes, with the exception of two cell lines that accumulated moderate (MCAQ 1-4) and large amounts (MCAQ 3-5) of c-myc RNA. Molecular cloning and restriction endonuclease analyses indicated that expression of c-myc in these two cell lines were not associated with detectable rearrangements in the c-myc locus, that the size of the c-myc transcript (2.7 kb) in MCAQ 3-5 was similar to that of the normal c-myc messenger RNAs (mRNA) and that the transcriptional activatin observed in MCAQ 3-5 was not mediated by the LTR (long terminal repeat) of a proximate ALV (avian leukosis virus) provirus. Finally, when analyzed with the restriction enzymes Msp I and Hpa II, the c-myc locus of MCAQ 3-5 and MCAQ 1-4 was found ...

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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In the year 1996 the spheres of competence of several DLR-Institutes working in the areas of fluid dynamics, reaction kinetics, combustion, numerical methods and laser measuring techniques have been brought together while contributing to the internal DLR project 'combustion chamber modelling (BKM)', in order to proceed with the computational simulation of combustion processes in combustion chambers of gas turbines. The main issue was the development of a research code for numerical simulation of fluid flow in real combustion chambers. Here the development of computational models of physical and chemical processes was emphasized, among other processes the formation of soot was treated. Moreover, a worldwide outstanding database of measured data for the purpose of code validation has been created within the framework of the BKM project using the laboratory facilities of the DLR, which are in Germany unique for the experimental investigation of the ...

Science.gov (United States)

High molecular weight DNA from pleroceroid larvae of the tapeworm Spirometra mansonoides was purified from isolated nuclei by conventional techniques. The DNA so isolated has a melting temperature (Tm) of 87 degrees C and a guanine plus cytosine (G/C) content of 44%. 5-Methyl cytosine could not be detected in plerocercoid DNA by HPLC analysis of DNA hydrolysates, by radiolabeling 5'-termini of MspI digests with polynucleotide kinase, or by comparing restriction patterns generated by MspI and HpaII. Renaturation kinetics demonstrated that the genome of S. mansonoides contains repetitive as well as single copy sequences and has a genome size estimated at approx. 1.6 X 10(9) bp. Hybridization was carried out between plerocercoid DNA and cDNAs for human beta-actin, alpha-tubulin and growth hormone (hGH). Rationale for this analysis was based on known homologies among actin and tubulin genes in numerous species and on apparent similarities between ...

International Nuclear Information System (INIS)

Analysis by gas chromatography-mass spectrometry and high performance liquid chromatography has revealed organic residues in sup(99m)Tc-pertechnetate obtained from "9"9Mo-molybdate by extraction, using the organic solvent methylethylketone (MEK). The organic residues have been identified as either (i) low molecular weight carbonyl compounds such as formaldehyde, acetaldehyde and acetone, presumably caused by the effects of #gamma#-radiation on MEK, or (ii) condensation products resulting from the action of strong alkali on MEK during the extraction process. The quantities of organic residues varied from batch to batch of extracted pertechnetate; up to 40 #mu# mL"-"1 was found. When these compounds were tested, in rats, by addition to a pyrophosphate bone-seeking radiopharmaceutical, the tissue distribution was not significantly different from that in the control, which contained no added compound. Assay for "9"9Tc in MEK-derived pertechnetate ...

British Library Electronic Table of Contents (United Kingdom)

Background: We consider cells as biological systems that process information by means of molecular codes. Many studies analyze cellular information processing exclusively in syntactic terms (e.g., by measuring Shannon entropy of sets of macromolecules), and abstract completely from semantic aspects that are related to the meaning of molecular information. Methods: This mini-review focusses on semantic aspects of molecular information, particularly on codes that organize the semantic dimension of molecular information. First, a general conceptual framework for describing molecular information is proposed. Second, some examples of molecular codes are presented. Third, a mathematical approach that makes the identification of molecular codes in reaction networks possible, is developed. Results...

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)

For a number of starless cores, self-absorbed molecular line and column density observations have implied the presence of large-amplitude oscillations. We examine the consequences of these oscillations on the evolution of the cores and the interpretation of their observations. We find that the pulsation energy helps support the cores and that the dissipation of this energy can lead toward instability and star formation. In this picture, the core lifetimes are limited by the pulsation-decay timescales, dominated by non-linear mode-mode coupling, and on the order of #approx =# few x 10"5-10"6 yr. Notably, this is similar to what is required to explain the relatively low rate of conversion of cores into stars. For cores with large-amplitude oscillations, dust continuum observations may appear asymmetric or irregular. As a consequence, some of the cores that would be classified as super-critical may be dynamically stable when oscillations are taken ...

Energy Technology Data Exchange (ETDEWEB)

An overview is provided of an evolving atomistic and kinetic model of semiconductor growth that unifies the main features of strain relaxation in low and high lattice misfit heteroepitaxy. The model reveals a kinetic pathway for dislocation formation during growth with little or no energy cost at low misfits, thus providing a way out of the longstanding dilemma of too high dislocation nucleation energies predicted by classical theories of the equilibrium behavior of a fixed number of particles at low misfits. The essential kinetic process underlying the model are identified on the basis of comparison of the predictions of kinetic Monte-Carlo simulations of growth with real-time or in-situ data obtained in such experiments as reflection high-energy electron diffraction (RHEED) and scanning probe microscopy (SPM). Relative significance of these atomistic kinetic processes is shown to naturally lead to strain relaxation via defect initiation at low misfits while maintaining smooth surface ...

British Library Electronic Table of Contents (United Kingdom)

A tertiary structure of recombinant A22^G-B31^K-B32^R-human insulin monomer (insulin GKR) has been characterized by ^1H, ^1^3C NMR at natural isotopic abundance using NOESY, TOCSY, ^1H/^1^3C-GHSQC, and ^1H/^1^3C-GHSQC-TOCSY spectra. Translational diffusion studies indicate the monomer structure in water/acetonitrile (65/35vol.%). CSI analysis confirms existence of secondary structure motifs present in human insulin standard (HIS). Both techniques allow to establish that in this solvent recombinant insulin GKR exists as a monomer. Starting from structures calculated by the program CYANA, two different refinement protocols used molecular dynamics simulated annealing with the program AMBER; in vacuum (AMBER_VC), and including a generalized Born solvent model (AMBER_GB). From these calculation...

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This thesis consists of five chapters, each of which is a self-contained unit. The first chapter overviews methods for electronic-structure calculations. Chapter 2 introduces a new method to generate a rapidly converging configuration expansion. The approach iteratively combines (1) a least-squares fitting of a configuration expansion to a many-body wave function with (2) a transfer-matrix method for projecting out the ground state. Results are shown to be equivalent to multiconfiguration Hartree-Fock. Results from test calculations are given for a simple finite difference model of the helium atom. In Chapter 3 the use of the finite-element method in electronic structure calculations is discussed. Chapters 4 and 5 discuss developments in Monte Carlo methods based on Hubbard-Stratonovich transformations. Chapter 4 introduces a canonical ensemble formulation of the method, which is more appropriate than the usual grand canonical formulation for electronic structure. Chapter 5 considers ...

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 the interlocked joint interfacial ...

Science.gov (United States)

Symplastic transport occurs between neighbouring plant cells through functionally and structurally dynamic channels called plasmodesmata (PD). Relatively little is known about the composition of PD or the mechanisms that facilitate molecular transport into neighbouring cells. While transmission electron microscopy (TEM) provides 2-dimensional information about the structural components of PD, 3-dimensional information is difficult to extract from ultrathin sections. This study has exploited high-resolution scanning electron microscopy (HRSEM) to reveal the 3-dimensional morphology of PD in the cell walls of algae, ferns and higher plants. Varied patterns of PD were observed in the walls, ranging from uniformly distributed individual PD to discrete clusters. Occasionally the thick walls of the giant alga Chara were fractured, revealing the surface morphology of PD within. External structures such as spokes, spirals and mesh were observed ...

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The Pacific Northwest National Laboratory (PNNL) operates a number of research and development (R and D) facilities for the Department of Energy on the Hanford Site. According to DOE Order 5400.1, a Facility Effluent Monitoring Plan is required for each site, facility, or process that uses, generates, releases, or manages significant pollutants or hazardous materials. Three of the R and D facilities: the 325, 331, and 3720 Buildings, are considered major emission points for radionuclide air sampling and thus individual Facility Effluent Monitoring Plans (FEMPs) have been developed for them. Because no definition of ''significant'' is provided in DOE Order 5400.1 or the accompanying regulatory guide DOE/EH-0173T, this FEMP was developed to describe monitoring requirements in the DOE-owned, PNNL-operated facilities that do not have individual FEMPs. The remainder of the DOE-owned, PNNL-operated facilities are referred to as Balance-of-Plant (BOP) ...

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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 ...

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

International Nuclear Information System (INIS)

Although B-spline techniques have been used to solve two-point boundary value problems with Dirac Hamiltonians for more than 20 years, the treatment of boundary conditions is still a matter of controversy. Spurious, non-physical, solutions are endemic when boundary conditions are not handled correctly. These pathological problems are absent when traditional finite difference methods are used as in computer packages such as GRASP. Accurate approximation using both finite differences and B-splines depends on controlling local approximation errors, and this common property suggests no a priori reason to suppose that B-spline algorithms should be more prone to generate spurious solutions. The relativistic Bloch operators of [24], when added to the Dirac differential operator, permit the construction of a self-adjoint differential operator for the two-point boundary value problem on a finite interval. Approximate solution of this problem exploiting the properties of B-splines in variational ...

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Measurements of the relaxation of the D{sub 2}O stretch mode in vitreous As{sub 2}S{sub 3} are presented. Because the bending mode of the molecule offers an intra-molecular decay channel for the stretch mode, the decay scheme of the D{sub 2}O molecule is more complex than that of diatomic molecules. The asymmetric stretch mode of D{sub 2}O has a frequency of 2680 cm{sup -1}. To study the relaxation of this mode we applied a pump-probe technique, using intense psec; pulses of the Stanford Free Electron Laser. Due to the small cross-section of the vibrational mode, successful efforts were made to improve the signal to noise ratio by using a laser stabilization system and a tightly focused beam to increase the intensity, by averaging the signal with a kHz repetition rate and by using samples with an optimized D{sub 2}O concentration. A rapid relaxation rate on the order of 5 x 10{sup 9} sec{sup -1} at low temperature is found that increases with temperature. Recalling ...

CERN Document Server

We present results from a comprehensive number of relativistic, time-dependent, axisymmetric simulations of the runaway instability of non-constant angular momentum thick discs around black holes. This second paper extends earlier results where only constant angular momentum discs were considered. All relevant aspects of the theory of stationary thick discs around rotating black holes, necessary to build the initial state in our simulations, are presented in great detail. The angular momentum of the discs is assumed to increase outwards with the radial distance according to a power law. The main simplifying assumptions of our approach are not to include magnetic fields and self-gravity in the discs. Furthermore, the dynamics of the spacetime is accounted for by computing the transfer of mass and angular momentum from the disc to the black hole through the event horizon : the evolution of the central black hole is assumed to follow a sequence of Kerr black holes of ...

CERN Document Server

Two dimensional Fourier spectra of near-infrared images of galaxies provide a powerful diagnostic tool for the detection of spiral arm modulation in stellar disks. Spiral arm modulation may be understood in terms of interference patterns of outgoing and incoming density wave packets or modes. The brightness along a spiral arm will be increased where two wave crests meet and constructively interfere, but will be decreased where a wave crest and a wave trough destructively interfere. Spiral arm modulation has hitherto only been detected in grand design spirals (such as Messier 81). Spiral arm amplitude variations have the potential to become a powerful constraint for the study of galactic dynamics. We illustrate our method in two galaxies: NGC 4062 and NGC 5248. In both cases, we have detected trailing and leading m=2 waves with similar pitch angles. This suggests that the amplification mechanism is the WASER type II. In this mechanism, the bulge ...

CERN Document Server

We present results from an investigation of the dynamical behavior of buoyant magnetic flux rings in the radiative interior of a uniformly rotating early-type star. Our physical model describes a thin, axisymmetric, toroidal flux tube that is released from the outer boundary of the convective core, and is acted upon by buoyant, centrifugal, Coriolis, magnetic tension, and aerodynamic drag forces. We find that rings emitted in the equatorial plane can attain a stationary equilibrium state that is stable with respect to small displacements in radius, but is unstable when perturbed in the meridional direction. Rings emitted at other latitudes travel toward the surface along trajectories that largely parallel the rotation axis of the star. Over much of the ascent, the instantaneous rise speed is determined by the rate of heating by the absorption of radiation that diffuses into the tube from the external medium. Since the time scale for this heating varies like the ...

CERN Document Server

We present deep two-dimensional spectra of 22 candidate and confirmed Lyman break galaxies (LBGs) at redshifts 2II telescope. The targets were preferentially selected with spatial extent and/or multiple knot morphologies, and we used slitmasks and individual slits tilted to optimize measurement of any spatially resolved kinematics. The median target magnitude was I_814=25.3, and total exposure times ranged from 10 to 50 ks. We measure redshifts, some new, ranging from z=0.2072 to z=4.056, including two interlopers at z<1, and resulting in a sample of 14 LBGs with a median redshift z=2.424. The morphologies and kinematics of the close pairs and multiple knot sources in our sample are generally inconsistent with galaxy formation scenarios postulating that LBGs occur only at the bottom of the potential wells of massive host halos; rather, they support ``collisional starburst'' models with significant ...

UK PubMed Central (United Kingdom)

Accumulation of molecular damage and increased molecular heterogeneity are hallmarks of cellular aging. Mild stress-induced hormesis can be an effective way for reducing the accumulation of molecular...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

Exhaust fine and ultra fine particle numbers, particle sizes, mass, shape, structure and density were studied from Euro II - EEV emission level heavy-duty vehicles. For total particle emission factors city buses were run on dynamic conditions simulating city bus driving. The new heavy-duty chassis dynamometer of VTT was used. Vehicles were a comprehensive sample of current city bus fleet, the type approved emission level of which was Euro II - Euro III. Also cleaner engines of Euro IV to EEV targeted emission level were included: CRT, CNG, DPF. Particle emissions of these buses were extremely low; numbers 1/100 - 1/1000 and masses 1/10 - 1/100 of those of the predominating techniques. Morphological properties of fine particle populations that represent majority of particle size distribution (Da < 500 nm) are being analyzed by image processing (Matlab) from electron microscopical images (SEM, ESEM and TEM) as a ...

Science.gov (United States)

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

Science.gov (United States)

[12] Kusy, R. P. and Turner, D. T.: Influence of molecular-weight ofpoly(methyl methacrylate)on fracture morphology in notched tension, Polymer. ...

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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.

Science.gov (United States)

... 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

Energy Technology Data Exchange (ETDEWEB)

In the design of natural gas compressor stations, a check valve is a critical element which is commonly placed on the discharge side of the compressor to prevent reverse flow that can cause serious damage to the compressor itself and other components such as seals and bearings. One of the selection criteria of the check valve for this particular application is the valve flow characteristics in steady flow, and its dynamic characteristics in unsteady flow operation. With regards to steady flow valve characteristics, current models for the determination of the check valve open angle vs. mean flow velocity are based on semi-empirical data obtained from water tests, which were found to deviate from measurements in compressible flows. This paper presents results of steady compressible flow testing of an NPS 4 swing type check valve in air. Mean flow velocities vs. disc angles were measured together with several local pressure measurements at the back side of the valve ...

UK PubMed Central (United Kingdom)

A structurally conserved element, the trigger loop, has been suggested to play a key role in substrate selection and catalysis of RNA polymerase II (pol II) transcription elongation. Recently resolved...Full Text Available

UK PubMed Central (United Kingdom)

DNA from the peripheral blood mononuclear cells of 17 different individuals infected with human T-cell lymphoma/leukemia virus type II (HTLV-II) was successfully amplified by the polymerase chain reaction...Full Text Available

DEFF Research Database (Denmark)

Udgivelsesdato: 2008

KoreaScience (Korea)

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This report contains the study on the dynamic characteristics of Wolsung fuel rod and on the dynamic balancing of rotating machinery to evaluate the performance of nuclear reactor components. The study on the dynamic characteristics of Wolsung fuel rod wa...

Science.gov (United States)

The results of this research centered on the experimental studies of a single superconducting persistent current qubit, the implementation of type-II algorithms using these qubits, and the proposal for adiabatic quantum computing using these qubits. The m...

UK PubMed Central (United Kingdom)

The in vivo photochemical activity of photosystem II was inferred from modulated chlorophyll fluorescence and photoacoustic measurements in intact leaves of several plant species (Lycopersicon...Full Text Available

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... and high-quality photospheric-phase Type II SN spectra to constrain core- collapse SN explosions, massive star evolution, and distances in the Universe ...

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... 4 II. INERTIAL NAVIGATION ERROR EQUATIONS ..... 5 ... 4- Page 20. Chapter II INERTIAL NAVIGATION ERROR EQUATIONS ...

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[image omitted

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Published in summary form only.

KoreaScience (Korea)

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Eight phospholipases A2 (PLAs) and four three-finger-toxins (3FTx) from the pooled venom of Bungarus fasciatus (Bf) were previously studied and sequenced, but their expression pattern in individual Bf venom and possible geographic variations remained to be investigated. We herein analyze the individual venom of two Bf specimens from Kolkata (designated as KBf) to address this question. Seven PLAs and five 3FTx were purified from the KBf venoms, and respective cDNAs were cloned from venom glands of one of the snakes. Comparison of their mass and N-terminal sequence revealed that all the PLAs were conserved in both KBf venoms, but that two of their 3FTx isoforms were variable. When comparing the sequences of these KBf-PLAs with those published, only one was found to be identical to that of Bf Vb-2, and the other five were 94-98% identical to those of Bf II, III, Va, VI and XI-2, respectively. Notably, the most abundant PLA isoforms of Bf and KBf venoms contain Pro31 ...

Energy Technology Data Exchange (ETDEWEB)

When Silk fibre derived from Bombyx mori, a native biopolymer, was dissolved in highly concentrated neutral salts such as CaCl{sub 2}, the regenerated liquid silk, a gradually degraded peptide mixture of silk fibroin, could be obtained. The silk fibroin nanoparticles were prepared rapidly from the liquid silk by using water-miscible protonic and polar aprotonic organic solvents. The nanoparticles are insoluble but well dispersed and stable in aqueous solution and are globular particles with a range of 35-125 nm in diameter by means of TEM, SEM, AFM and laser sizer. Over one half of the {epsilon}-amino groups exist around the protein nanoparticles by using a trinitrobenzenesulfonic acid (TNBS) method. Raman spectra shows the tyrosine residues on the surface of the globules are more exposed than those on native silk fibers. The crystalline polymorph and conformation transition of the silk nanoparticles from random-coil and {alpha}-helix form (Silk I) into anti-parallel {beta}-sheet form ...

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Organic materials released from energy-related activities could affect human health and the environment. To better assess possible impacts, we developed a model to predict the fate of spills or discharges of pollutants into flowing or static bodies of fresh water. A computer code, Aquatic Pathways Model (APM), was written to implement the model. The computer programs use compartmental analysis to simulate aquatic ecosystems. The APM estimates the concentrations of chemicals in fish tissue, water and sediment, and is therefore useful for assessing exposure to humans through aquatic pathways. The APM will consider any aquatic pathway for which the user has transport data. Additionally, APM will estimate transport rates from physical and chemical properties of chemicals between several key compartments. The major pathways considered are biodegradation, fish and sediment uptake, photolysis, and evaporation. The model has been implemented with parameters for distribution of phenols, an ...

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Short communication. 5 refs., 2 figs.

International Nuclear Information System (INIS)

... momentum transfer propagator scattering scattering amplitudes strong

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Apart from the vulnerability implied by the START II treaty, it will bear the burden of the general political opposition to the Yeltsin administration. START II will be seen as part of an overall Yeltsin-Andrei Kozyrev foreign policy that is under fire for selling out Russian national interests in Yugoslavia, the Persian Gulf, and elsewhere. This article discusses public opinion concerning START II, the cost of its implementation, and the general purpose of the treaty.

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The upgraded CDF II detector has collected first data during the initial operation of the Tevatron accelerator in Run II. The simulation of the CDF electromagnetic and hadronic central and upgraded plug (forward) calorimeter is based on the Gflash calorimeter parameterization package used within the GEANT based detector simulation of the Run II CDF detector. We present the results of tuning the central and plug calorimeter response to test beam data.

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No abstract prepared.

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The purpose of this paper is to describe the embedded computer systems approach taken at Experimental Breeder Reactor II (EBR-II) for non-safety related systems. The hardware and software structures for typical embedded systems are presented The embedded systems development process is described. Three examples are given which illustrate typical embedded computer applications in EBR-II.

KoreaScience (Korea)

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Science.gov (United States)

PMID:10226312

Energy Technology Data Exchange (ETDEWEB)

This paper proposes an integrated method for using experimental data and CFD modeling to develop engineering correlations for atrium smoke management. Part I focused on the experimental program and validation of a CFD model of the experimental facility. Part II describes the extension of this model to a parametric study of balcony spill plumes. Smoke management in buildings during fire events often uses mechanical ventilation systems to maintain smoke layer elevation above a safe evacuation path. Design of these systems requires accurate correlations for the smoke production or mass flow rate of the buoyant fire plume. One design issue is the mass flow rate of fire plumes which spill out from a fire compartment, under a balcony and up through an atrium or other large volume. Current engineering correlations for these balcony spill plumes (BSPs) are based on a combination of one-tenth scale test data and theoretical analysis. The suitability of these correlations ...

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Automatic segmentation of anatomical structures in medical images is a valuable tool for efficient computer-aided radiotherapy and surgery planning and an enabling technology for dynamic adaptive radiotherapy. This paper presents the design, algorithms and validation of new software for the automatic segmentation of CT images used for radiotherapy treatment planning. A coarse to fine approach is followed that consists of presegmentation, anatomic orientation and structure segmentation. No user input or a priori information about the image content is required. In presegmentation, the body outline, the bones and lung equivalent tissue are detected. Anatomic orientation recognizes the patient's position, orientation and gender and creates an elastic mapping of the slice positions to a reference scale. Structure segmentation is divided into localization, outlining and refinement, performed by procedures with implicit anatomic knowledge using standard image ...

Energy Technology Data Exchange (ETDEWEB)

We present high-quality X-ray scattering experiments on pure water taken over a temperature range of 2 to 77 C using a synchrotron beam line at the advanced light source (ALS) at Lawrence Berkeley National Laboratory. The ALS X-ray scattering intensities are qualitatively different in trend of maximum intensity over this temperature range compared to older X-ray experiments. While the common procedure is to report both the intensity curve and radial distribution function(s), the proper extraction of the real-space pair correlation functions from the experimental scattering is very difficult due to uncertainty introduced in the experimental corrections, the proper weighting of OO, OH, and HH contributions, and numerical problems of Fourier transforming truncated data in Q-space. Instead, we consider the direct calculation of X-ray scattering spectra using electron densities derived from density functional theory based on real-space configurations generated with classical water models. ...

Science.gov (United States)

BackgroundIn recent years, near-infrared fluorescence (NIRF)-labeled iron nanoparticles have been synthesized and applied in a number of applications, including the labeling of human cells for monitoring the engraftment process, imaging tumors, sensoring the in vivo molecular environment surrounding nanoparticles and tracing their in vivo biodistribution. These studies demonstrate that NIRF-labeled iron nanoparticles provide an efficient probe for cell labeling. Furthermore, the in vivo imaging studies show excellent performance of the NIR fluorophores. However, there is a limited selection of NIRF-labeled iron nanoparticles with an optimal wavelength for imaging around 800 nm, where tissue autofluorescence is minimal. Therefore, it is necessary to develop additional alternative NIRF-labeled iron nanoparticles for application in this area.ResultsThis study manufactured 12-nm DMSA-coated Fe3O4 nanoparticles labeled with a near-infrared fluorophore, IRDye800CW ...

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The Hyperion project was developed to determine an algorithm for assessing the risk of hydrate plug formation in the pipeline transport oil-water-gas mixtures at low temperatures. The project is a collaboration between physicists, chemists and engineers within the petroleum industry. This paper provided an overview of the project and outlined results obtained as the project entered its third and final year. The main objective of the project has been to understand the inherent mitigation effects of some oils on gas hydrate formation as well as to develop methods of predicting the risk of hydrate plugging. To date, the project has extracted and studied natural inhibiting components (NICs) in oils. Molecular modelling techniques have been used to study hydrate and fluid interfaces in order to estimate the driving force of agglomeration and growth through mechanical surface stress and measurement of surface wave fluctuations. A scheme is also being developed measure ...

Science.gov (United States)

The aim for deterministic control of the interactions between macroions in aqueous media has motivated widespread experimental and theoretical work. Although it has been well established that like-charged macromolecules can aggregate under the influence of oppositely charged condensing agents, the specific conditions for the stability of such aggregates can only be determined empirically. We examine these conditions, which involve an interplay of electrostatic and osmotic effects, by using a well defined model system composed of F-actin, an anionic rod-like polyelectrolyte, and lysozyme, a cationic globular protein with a charge that can be genetically modified. The structure and stability of actin-lysozyme complexes for different lysozyme charge mutants and salt concentrations are examined by using synchrotron x-ray scattering and molecular dynamics simulations. We provide evidence that supports a structural transition from columnar ...

Energy Technology Data Exchange (ETDEWEB)

Adsorptive removal of Pb(II) ions from aqueous solution onto a non-activated charcoal (CC) of oak wood origin was studied in comparison with an activated carbon of coal origin. The adsorption capacity for Pb(II) of the non-activated charcoal increased significantly with deceasing particle diameter, whereas the activated carbon (AC) exhibited approximately constant capacity for Pb(II) adsorption as a function of particle size. Adsorption to the ashes prepared from the non-activated charcoal and the activated carbon was also investigated to examine the role of mineral ash. Although the ash from the activated carbon did not show any Pb(II) adsorption, the ash from the charcoal was very effective for Pb(II) adsorption. Furthermore, Pb(II) was hardly adsorbed when the ash was removed from the non-activated charcoal by acid treatment. Based on the results, the ...

UK PubMed Central (United Kingdom)

Earlier we have shown that exogenous expression of HIPPI, a molecular partner of Huntingtin interacting protein HIP-1, induces apoptosis and increases expression of caspases-1, -8 and -10 in HeLa and...Full Text Available

UK PubMed Central (United Kingdom)

AbstractStudies performed to identify early events of ovarian cancer and to establish molecular markers to support early detection and development of chemopreventive regimens have been...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)

Molecular life science is one of the fastest-growing fields of scientific and technical innovation, and biotechnology has profound effects on many aspects of daily life—often with deep, ethical...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

One of the central questions of molecular biology is the discovery of the semantics of DNA. This discovery relies in a critical way on a variety of expensive computations. In order to solve these computations, both parallel computers and special-purpose hardware play a major role.

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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Washboard (WB) modes (Smeulders P et al 1999 Plasma Phys. Control. Fusion 41 1303) are a very common edge instability regularly observed in the H-mode regime in JET. They are detected as (normally several) bands of continuously fluctuating magnetic activity rotating in the direction of the electron diamagnetic drift with typical frequencies in the range of 10-90 kHz. The time evolution of the WB mode frequency is found to follow qualitatively the evolution of the electron temperature measured near the pedestal top, probably due to the strong diamagnetic drift associated with the large pedestal gradients. Evidence for their involvement in the pedestal and ELM dynamics will be presented. Increasing WB mode amplitude is correlated with an increase in the time between consecutive type-I ELMs. In situations in which a sudden increase (decrease) of WB mode activity is observed, the build-up of the pedestal temperature (and, linked to this, also of the pedestal pressure) ...

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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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Scheme of theoretical method of molecular configuration definition for small organic molecules in solution has been presented. The method bases on measurements of nuclear Overhauser effects for proton-proton interactions and molecular mechanics calculations. 3 refs, 1 fig.

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A study of the electron beam dynamics in the linac is conducted for the FERMI free electron laser (FEL) founded for construction at the Sincrotrone Trieste

UK PubMed Central (United Kingdom)

In this paper, we suggest that perception could be modeled by assuming that sensory input is generated by a hierarchy of attractors in a dynamic system. We describe a mathematical model which exploits...Full Text Available

UK PubMed Central (United Kingdom)

Fungal and oomycete populations and their dynamics were investigated following the introduction of the biocontrol agent Pythium oligandrum into the rhizosphere of tomato plants grown...Full Text Available

UK PubMed Central (United Kingdom)

Dynamic clamp is a powerful method that allows the introduction of artificial electrical components into target cells to simulate ionic conductances and synaptic inputs. This method is based...Full Text Available

Science.gov (United States)

... of the cycle shows that the separation area ea. ... with suitable flow solvers based on the Reynolds ... AGARD 75th Fluid Dynamics Panel Meeting and ...

International Nuclear Information System (INIS)

An exact cosmological solution of Einstein's equations which has time-dependent rotation is presented. The t-constant sections are of Bianchi type II. The source of this geometry is a fluid which has not been thermalized. (Author).

UK PubMed Central (United Kingdom)

ObjectivesThe updated Rome III criteria for pediatric functional gastrointestinal disorders (FGIDs) include new FGID categories and changes to the Rome II criteria...Full Text Available

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No abstract prepared.

British Library Electronic Table of Contents (United Kingdom)

New palladium(II) and platinum(II) complexes of saccharinate (sac), trans-[Pd(py)"2(sac)"2] (1), cis-[Pt(py)"2(sac)"2] (2), trans-[Pd(3-acpy)"2(sac)"2] (3) and cis-[Pt(3-acpy)"2(sac)"2] (4) (py=pyridine and 3-acpy=3-acetylpyridine) have been synthesized. Elemental analysis, UV-Vis, IR, NMR and TG/DTA characterizations have been carried out. The structures of 1-4 were determined by X-ray diffraction. The palladium(II) and platinum(II) ions are coordinated by two N-bonded sac ligands, and two nitrogen atoms of py or 3-acpy, forming a distorted square-planar geometry. The palladium(II) complexes (1 and 3) are trans isomers, while the platinum(II) complexes (2 and 4) are cis isomers. The mononuclear species in the solid state are connected by weak intermolecular C-H...O hydrogen bonds, C-H...@...

UK PubMed Central (United Kingdom)

BackgroundThe binding of peptide fragments of antigens to class II MHC is a crucial step in initiating a helper T cell immune response. The identification of such peptide epitopes...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundPromoter region plays an important role in determining where the transcription of a particular gene should be initiated. Computational prediction of eukaryotic Pol II promoter...Full Text Available

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The biosorption of lead (II) and copper (II) ions, single component and binary systems, by dried P. putida was investigated in a batch system. The effects of initial pH, temperature, initial single and binary mixture concentrations on the biosorption kinetics and equilibrium uptake of each component, both single and binary mixtures were investigated. The bacterial biomass exhibited the highest single and binary lead (II) and copper (II) ions uptake capacity at 25 and 30 deg. C, respectively, the initial pH value of 5.5 and at the initial metal ions concentration of 100 mg dm{sup -3}. The Freundlich and Langmuir adsorption models were used for the mathematical description of the biosorption equilibrium and isotherm constants were evaluated at different temperatures. Adsorption data were well described by the Langmuir model, although they could be modeled by the Freundlich equation. The thermodynamics ...

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ATP-binding cassette A3 (ABCA3) is a lipid transport protein required for synthesis and storage of pulmonary surfactant in type II cells in the alveoli. Abca3 was conditionally deleted...Full Text Available

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Cytokinesis in animal and fungal cells utilizes a contractile actomyosin ring (AMR). However, how myosin II is targeted to the division site and promotes AMR assembly, and how the AMR coordinates with...Full Text Available

UK PubMed Central (United Kingdom)

Photobilirubin II, a stereoisomer of bilirubin, binds to human serum albumin at a single binding site (K = 2.2 x 10(6)M-1), presumably the high-affinity bilirubin-binding site. Binding in the secondary...Full Text Available