Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain

PubMed Central

2016-01-01

The P300/CBP-associated factor plays a central role in retroviral infection and cancer development, and the C-terminal bromodomain provides an opportunity for selective targeting. Here, we report several new classes of acetyl-lysine mimetic ligands ranging from mM to low micromolar affinity that were identified using fragment screening approaches. The binding modes of the most attractive fragments were determined using high resolution crystal structures providing chemical starting points and structural models for the development of potent and selective PCAF inhibitors. PMID:26731131

Corrosion Inhibition on SAE 1010 Steel by Nanoscale Exopolysaccharides Coatings Determined by Electrochemical and Surface Characterization

USDA-ARS?s Scientific Manuscript database

Plating, painting and the application of enamel are the most common anti-corrosion treatments. They are effective by providing a barrier of corrosion resistant material between the damaging environment and the structural material. Coatings start failing rapidly if scratched or damaged because a co...

CONTRIBUTIONS OF QUALITY ASSURANCE/QUALITY CONTROL TO EMERGING TECHNIQUES IN ECOLOGY: NOT JUST FOR CHEMISTS ANYMORE

EPA Science Inventory

The structure of biological monitoring designs has become critical as support not only for assessments of condition under Section 305(b) of the Clean Water Act but also as the starting point for site-specific determinations of impairment, diagnosis of causes of impairment, alloca...

Managerial and Organizational Determinants of Efficiency in Research Teams (Social Sciences)

DTIC Science & Technology

1984-05-01

useful, if they study another language or even if they study quite different phenomena such as food habits or family structure. One can say that some...One of them started in 1940 and became active immediately after the Second World War. It is really the heart of Franch ethnology, affiliated with both

Lasing and Longitudinal Cavity Modes in Photo-Pumped Deep Ultraviolet AlGaN Heterostructures

DTIC Science & Technology

2013-04-29

of the structures were intentionally doped. The AlGaN composition was determined by triple -axis high-resolution X-ray diffraction measurements. Cross...threshold can be achieved on single crystal AlN substrates. This achievement serves as a starting point towards realizing electrically pumped sub-300 nm UV

Structure formation in pH-sensitive hydrogels composed of sodium caseinate and N,O-carboxymethyl chitosan.

PubMed

Wei, Yanxia; Xie, Rui; Lin, Yanbin; Xu, Yunfei; Wang, Fengxia; Liang, Wanfu; Zhang, Ji

2016-08-01

The pH-sensitive hydrogels composed of sodium caseinate (SC) and N,O-carboxymethyl chitosan (NOCC) were prepared and a new method to characterize the gelation process was presented in this work. Reological tests suggested that RSC/NOCC=3/7 (the weight ratio of SC and NOCC) was the best ratio of hydrogel. The well-developed three-dimensional network structures in the hydrogel were confirmed by AFM. Two structural parameters, tIS and tCS, denoted as the initial and critical structure formation time, respectively, were used to provide an exact determination of the start of structure formation and description of gelation process. The gelation process strongly depended on temperature changes, a high temperature resulted in an early start of gelation. The non-kinetic model suggested the higher activation energy in the higher temperatures was disadvantageous to structure formation, and vice versa. Due to the smart gel reported here was very stable at room temperature, we believed that the gel is required for applications in drug delivery or could be exploited in the development of potential application as molecular switches in the future. Copyright © 2016 Elsevier B.V. All rights reserved.

The start of the Abiogenesis: Preservation of homochirality in proteins as a necessary and sufficient condition for the establishment of the metabolism.

PubMed

Toxvaerd, Søren

2018-08-14

Biosystems contain an almost infinite amount of vital important details, which together ensure their life. There are, however, some common structures and reactions in the systems: the homochirality of carbohydrates and proteins, the metabolism and the genetics. The Abiogenesis, or the origin of life, is probably not a result of a series of single events, but rather the result of a gradual process with increasing complexity of molecules and chemical reactions, and the prebiotic synthesis of molecules might not have left a trace of the establishment of structures and reactions at the beginning of the evolution. But alternatively, one might be able to determine some order in the formation of the chemical denominators in the Abiogenesis. Here we review experimental results and present a model of the start of the Abionenesis, where the spontaneous formation of homochirality in proteins is the precondition for the establishment of homochirality of carbohydrates and for the metabolism at the start of the Abiogenesis. Copyright © 2018 Elsevier Ltd. All rights reserved.

Photodissolution of ferrihydrite in the presence of oxalic acid: an in situ ATR-FTIR/DFT study.

PubMed

Bhandari, Narayan; Hausner, Douglas B; Kubicki, James D; Strongin, Daniel R

2010-11-02

The photodissolution of the iron oxyhydroxide, ferrihydrite, in the presence of oxalic acid was investigated with vibrational spectroscopy, density functional theory (DFT) calculations, and batch geochemical techniques that determined the composition of the solution phase during the dissolution process. Specifically, in situ attenuated total reflection Fourier transform infrared spectroscopy (ATR- FTIR) was used to determine the structure of the adsorbed layer during the dissolution process at a solution pH of 4.5. DFT based computations were used to interpret the vibrational data associated with the surface monolayer in order to help determine the structure of the adsorbed complexes. Results showed that at pH 4.5, oxalate adsorbed on ferrihydrite adopted a mononuclear bidentate (MNBD) binding geometry. Photodissolution at pH 4.5 exhibited an induction period where the rate of Fe(II) release was limited by a low concentration of adsorbed oxalate due to the site-blocking of carbonate that was intrinsic to the surface of the ferrihydrite starting material. Oxalate displaced this initial carbonate over time, and the dissolution rate showed a corresponding increase. Irradiation of oxalate/ferrihydrite at pH 4.5 also ultimately led to the appearance of carbonate reaction product (distinct from carbonate intrinsic to the starting material) on the surface.

Structural Analysis of the Support System for a Large Compressor Driven by a Synchronous Electric Motor

NASA Technical Reports Server (NTRS)

Winter, J. R.

1984-01-01

For economic reasons, the steam drive for a large compressor was replaced by a large synchronous electric motor. Due to the resulting large increase in mass and because the unit was mounted on a steel frame approximately 18 feet above ground level, it was deemed necessary to determine if a steady state or transient vibration problem existed. There was a definite possibility that a resonant or near resonant condition could be encountered. The ensuing analysis, which led to some structural changes as the analysis proceeded, did not reveal any major steady state vibration problems. However, the analysis did indicate that the system would go through several natural frequencies of the support structure during start-up and shutdown. This led to the development of special start-up and shutdown procedures to minimize the possibility of exciting any of the major structural modes. A coast-down could result in significant support structure and/or equipment damage, especially under certain circumstances. In any event, dynamic field tests verified the major analytical results. The unit has now been operating for over three years without any major vibration problems.

Paper to Electronic Questionnaires: Effects on Structured Questionnaire Forms

NASA Technical Reports Server (NTRS)

Trujillo, Anna C.

2009-01-01

With the use of computers, paper questionnaires are being replaced by electronic questionnaires. The formats of traditional paper questionnaires have been found to effect a subject's rating. Consequently, the transition from paper to electronic format can subtly change results. The research presented begins to determine how electronic questionnaire formats change subjective ratings. For formats where subjects used a flow chart to arrive at their rating, starting at the worst and middle ratings of the flow charts were the most accurate but subjects took slightly more time to arrive at their answers. Except for the electronic paper format, starting at the worst rating was the most preferred. The paper and electronic paper versions had the worst accuracy. Therefore, for flowchart type of questionnaires, flowcharts should start at the worst rating and work their way up to better ratings.

Critical nitrogen deposition loads in high-elevation lakes of the western US inferred from paleolimnological records

USGS Publications Warehouse

Saros, J.E.; Clow, D.W.; Blett, T.; Wolfe, A.P.

2011-01-01

Critical loads of nitrogen (N) from atmospheric deposition were determined for alpine lake ecosystems in the western US using fossil diatom assemblages in lake sediment cores. Changes in diatom species over the last century were indicative of N enrichment in two areas, the eastern Sierra Nevada, starting between 1960 and 1965, and the Greater Yellowstone Ecosystem, starting in 1980. In contrast, no changes in diatom community structure were apparent in lakes of Glacier National Park. To determine critical N loads that elicited these community changes, we modeled wet nitrogen deposition rates for the period in which diatom shifts first occurred in each area using deposition data spanning from 1980 to 2007. We determined a critical load of 1.4 kg N ha-1 year-1 wet N deposition to elicit key nutrient enrichment effects on diatom communities in both the eastern Sierra Nevada and the Greater Yellowstone Ecosystem. ?? 2010 Springer Science+Business Media B.V.

Crystallization of Macromolecules

PubMed Central

Friedmann, David; Messick, Troy; Marmorstein, Ronen

2014-01-01

X-ray crystallography has evolved into a very powerful tool to determine the three-dimensional structure of macromolecules and macromolecular complexes. The major bottleneck in structure determination by X-ray crystallography is the preparation of suitable crystalline samples. This unit outlines steps for the crystallization of a macromolecule, starting with a purified, homogeneous sample. The first protocols describe preparation of the macromolecular sample (i.e., proteins, nucleic acids, and macromolecular complexes). The preparation and assessment of crystallization trials is then described, along with a protocol for confirming whether the crystals obtained are composed of macromolecule as opposed to a crystallization reagent . Next, the optimization of crystallization conditions is presented. Finally, protocols that facilitate the growth of larger crystals through seeding are described. PMID:22045560

Structural Genomics and Drug Discovery for Infectious Diseases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anderson, W.F.

The application of structural genomics methods and approaches to proteins from organisms causing infectious diseases is making available the three dimensional structures of many proteins that are potential drug targets and laying the groundwork for structure aided drug discovery efforts. There are a number of structural genomics projects with a focus on pathogens that have been initiated worldwide. The Center for Structural Genomics of Infectious Diseases (CSGID) was recently established to apply state-of-the-art high throughput structural biology technologies to the characterization of proteins from the National Institute for Allergy and Infectious Diseases (NIAID) category A-C pathogens and organisms causing emerging,more » or re-emerging infectious diseases. The target selection process emphasizes potential biomedical benefits. Selected proteins include known drug targets and their homologs, essential enzymes, virulence factors and vaccine candidates. The Center also provides a structure determination service for the infectious disease scientific community. The ultimate goal is to generate a library of structures that are available to the scientific community and can serve as a starting point for further research and structure aided drug discovery for infectious diseases. To achieve this goal, the CSGID will determine protein crystal structures of 400 proteins and protein-ligand complexes using proven, rapid, highly integrated, and cost-effective methods for such determination, primarily by X-ray crystallography. High throughput crystallographic structure determination is greatly aided by frequent, convenient access to high-performance beamlines at third-generation synchrotron X-ray sources.« less

A Model Comparison for Characterizing Protein Motions from Structure

NASA Astrophysics Data System (ADS)

David, Charles; Jacobs, Donald

2011-10-01

A comparative study is made using three computational models that characterize native state dynamics starting from known protein structures taken from four distinct SCOP classifications. A geometrical simulation is performed, and the results are compared to the elastic network model and molecular dynamics. The essential dynamics is quantified by a direct analysis of a mode subspace constructed from ANM and a principal component analysis on both the FRODA and MD trajectories using root mean square inner product and principal angles. Relative subspace sizes and overlaps are visualized using the projection of displacement vectors on the model modes. Additionally, a mode subspace is constructed from PCA on an exemplar set of X-ray crystal structures in order to determine similarly with respect to the generated ensembles. Quantitative analysis reveals there is significant overlap across the three model subspaces and the model independent subspace. These results indicate that structure is the key determinant for native state dynamics.

Analysis of line structure in handwritten documents using the Hough transform

NASA Astrophysics Data System (ADS)

Ball, Gregory R.; Kasiviswanathan, Harish; Srihari, Sargur N.; Narayanan, Aswin

2010-01-01

In the analysis of handwriting in documents a central task is that of determining line structure of the text, e.g., number of text lines, location of their starting and end-points, line-width, etc. While simple methods can handle ideal images, real world documents have complexities such as overlapping line structure, variable line spacing, line skew, document skew, noisy or degraded images etc. This paper explores the application of the Hough transform method to handwritten documents with the goal of automatically determining global document line structure in a top-down manner which can then be used in conjunction with a bottom-up method such as connected component analysis. The performance is significantly better than other top-down methods, such as the projection profile method. In addition, we evaluate the performance of skew analysis by the Hough transform on handwritten documents.

Halo Nuclei

NASA Astrophysics Data System (ADS)

Al-Khalili, Jim

2017-10-01

While neutron halos were discovered 30 years ago, this is the first book written on the subject of this exotic form of nuclei that typically contain many more neutrons than stable isotopes of those elements. It provides an introductory description of the halo and outlines the discovery and evidence for its existence. It also discusses different theoretical models of the halo's structure as well as models and techniques in reaction theory that have allowed us to study the halo. This is written at the graduate student (starting at PhD) level. The author of the book, Jim Al-Khalili, is a theoretician who published some of the key papers on the structure of the halo in the mid and late 90s and was the first to determine its true size. This monograph is based on review articles he has written on the mathematical models used to determine the halo structure and the reactions used to model that structure.

An Invitation to Open Innovation in Malaria Drug Discovery: 47 Quality Starting Points from the TCAMS.

PubMed

Calderón, Félix; Barros, David; Bueno, José María; Coterón, José Miguel; Fernández, Esther; Gamo, Francisco Javier; Lavandera, José Luís; León, María Luisa; Macdonald, Simon J F; Mallo, Araceli; Manzano, Pilar; Porras, Esther; Fiandor, José María; Castro, Julia

2011-10-13

In 2010, GlaxoSmithKline published the structures of 13533 chemical starting points for antimalarial lead identification. By using an agglomerative structural clustering technique followed by computational filters such as antimalarial activity, physicochemical properties, and dissimilarity to known antimalarial structures, we have identified 47 starting points for lead optimization. Their structures are provided. We invite potential collaborators to work with us to discover new clinical candidates.

Modeling Structure and Dynamics of Protein Complexes with SAXS Profiles

PubMed Central

Schneidman-Duhovny, Dina; Hammel, Michal

2018-01-01

Small-angle X-ray scattering (SAXS) is an increasingly common and useful technique for structural characterization of molecules in solution. A SAXS experiment determines the scattering intensity of a molecule as a function of spatial frequency, termed SAXS profile. SAXS profiles can be utilized in a variety of molecular modeling applications, such as comparing solution and crystal structures, structural characterization of flexible proteins, assembly of multi-protein complexes, and modeling of missing regions in the high-resolution structure. Here, we describe protocols for modeling atomic structures based on SAXS profiles. The first protocol is for comparing solution and crystal structures including modeling of missing regions and determination of the oligomeric state. The second protocol performs multi-state modeling by finding a set of conformations and their weights that fit the SAXS profile starting from a single-input structure. The third protocol is for protein-protein docking based on the SAXS profile of the complex. We describe the underlying software, followed by demonstrating their application on interleukin 33 (IL33) with its primary receptor ST2 and DNA ligase IV-XRCC4 complex. PMID:29605933

Physical Activity on Medical Prescription: A Qualitative Study of Factors Influencing Take-Up and Adherence in Chronically Ill Patients

ERIC Educational Resources Information Center

Gasparini, William; Knobé, Sandrine; Didierjean, Romaine

2015-01-01

Objective: This study sought to determine the effects of an innovative public health programme offering physical and sports activities on medical prescription to chronically ill patients. Method: Semi-structured interviews were conducted with programme participants at two time points: at the start of their activity (n?=?33) and 3?months after the…

Overview of developing desired conditions: Short-term actions, long-term objectives

Treesearch

J. D. Chew; K. O' Hara; J. G. Jones

2001-01-01

A number of modeling tools are required to go from short-term treatments to long-term objectives expressed as desired future conditions. Three models are used in an example that starts with determining desired stand level structure and ends with the implementation of treatments over time at a landscape scale. The Multi-Aged Stocking Assessment Model (MASAM) is used for...

Direct-methods structure determination of a trypanosome RNA-editing substrate fragment with translational pseudosymmetry

DOE PAGES

Mooers, Blaine H. M.

2016-03-24

Using direct methods starting from random phases, the crystal structure of a 32-base-pair RNA (675 non-H RNA atoms in the asymmetric unit) was determined using only the native diffraction data (resolution limit 1.05 Å) and the computer program SIR2014. The almost three helical turns of the RNA in the asymmetric unit introduced partial or imperfect translational pseudosymmetry (TPS) that modulated the intensities when averaged by the lMiller indices but still escaped automated detection. Almost six times as many random phase sets had to be tested on average to reach a correct structure compared with a similar-sized RNA hairpin (27 nucleotides,more » 580 non-H RNA atoms) without TPS. Lastly, more sensitive methods are needed for the automated detection of partial TPS.« less

Direct-methods structure determination of a trypanosome RNA-editing substrate fragment with translational pseudosymmetry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mooers, Blaine H. M.

Using direct methods starting from random phases, the crystal structure of a 32-base-pair RNA (675 non-H RNA atoms in the asymmetric unit) was determined using only the native diffraction data (resolution limit 1.05 Å) and the computer program SIR2014. The almost three helical turns of the RNA in the asymmetric unit introduced partial or imperfect translational pseudosymmetry (TPS) that modulated the intensities when averaged by the lMiller indices but still escaped automated detection. Almost six times as many random phase sets had to be tested on average to reach a correct structure compared with a similar-sized RNA hairpin (27 nucleotides,more » 580 non-H RNA atoms) without TPS. Lastly, more sensitive methods are needed for the automated detection of partial TPS.« less

GW quasiparticle bandgaps of anatase TiO2 starting from DFT + U.

PubMed

Patrick, Christopher E; Giustino, Feliciano

2012-05-23

We investigate the quasiparticle band structure of anatase TiO(2), a wide gap semiconductor widely employed in photovoltaics and photocatalysis. We obtain GW quasiparticle energies starting from density-functional theory (DFT) calculations including Hubbard U corrections. Using a simple iterative procedure we determine the value of the Hubbard parameter yielding a vanishing quasiparticle correction to the fundamental bandgap of anatase TiO(2). The bandgap (3.3 eV) calculated using this optimal Hubbard parameter is smaller than the value obtained by applying many-body perturbation theory to standard DFT eigenstates and eigenvalues (3.7 eV). We extend our analysis to the rutile polymorph of TiO(2) and reach similar conclusions. Our work highlights the role of the starting non-interacting Hamiltonian in the calculation of GW quasiparticle energies in TiO(2) and suggests an optimal Hubbard parameter for future calculations.

Electron-density descriptors as predictors in quantitative structure--activity/property relationships and drug design.

PubMed

Matta, Chérif F; Arabi, Alya A

2011-06-01

The use of electron density-based molecular descriptors in drug research, particularly in quantitative structure--activity relationships/quantitative structure--property relationships studies, is reviewed. The exposition starts by a discussion of molecular similarity and transferability in terms of the underlying electron density, which leads to a qualitative introduction to the quantum theory of atoms in molecules (QTAIM). The starting point of QTAIM is the topological analysis of the molecular electron-density distributions to extract atomic and bond properties that characterize every atom and bond in the molecule. These atomic and bond properties have considerable potential as bases for the construction of robust quantitative structure--activity/property relationships models as shown by selected examples in this review. QTAIM is applicable to the electron density calculated from quantum-chemical calculations and/or that obtained from ultra-high resolution x-ray diffraction experiments followed by nonspherical refinement. Atomic and bond properties are introduced followed by examples of application of each of these two families of descriptors. The review ends with a study whereby the molecular electrostatic potential, uniquely determined by the density, is used in conjunction with atomic properties to elucidate the reasons for the biological similarity of bioisosteres.

Magnetic and electromagnetic prospections at the Roman city of Hadrianopolis, southern Albania

NASA Astrophysics Data System (ADS)

Schettino, Antonio; Perna, Roberto; Pierantoni, Pietro Paolo; Ghezzi, Annalisa; Tassi, Luca; Sforzini, David

2017-04-01

We report on a combined magnetic-GPR survey performed in 2015-2017 at the ancient Roman city of Hadrianopolis, located in southern Albania, in the context of the project Teatri Antichi Riuniti (TAU). The collected data supplemented previous archaeological surveys performed by the University of Macerata with the aim of promoting the valley and starting the realization of an archaeological park. Hadrianopolis was founded through a reorganization of a previous Hellenistic settlement. Starting from 2015, magnetic and GPR surveys were carried out in Hadrianopolis in order to determine the urban framework. The collected data revealed the existence of structures organized along two main different patterns, which have been interpreted as due to the superposition of Roman buildings and Late Antiquity structures. In fact, the arrangement of structures in the studied area shows a regular urban organization of Roman type separated by a less regular disposition of the buildings that can be attributed to the Byzantine age. The latter arrangement is superimposed on the previous Roman structures. A stone wall, clearly identified by the combination of magnetic anomalies and GPR images, separates the Byzantine seattlement from the genuine Roman sector.

Onion-like nanoscale structures and fullerene-type cages formed by electron irradiation on turbostratic B{sub x}C{sub 1{minus}x} (x<0.2)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Golberg, D.; Bando, Y.; Kurashima, K.

Flakes of CVD grown B{sub x}C{sub 1{minus}x} (x<0.2) films were exposed to intense electron irradiation (flux density up to {approximately}100 A/cm{sup 2}) in a 300 kV high resolution electron microscope equipped with a field emission gun. The starting flakes revealed a turbostratic B{sub x}C{sub 1{minus}x} structure. The composition of the starting materials and irradiated products was determined by using electron energy loss spectroscopy (EELS). Depending on the electron dose applied, irradiation of the turbostratic material led to formation of soap-bubble-like irregularly-shaped objects (linear dimensions of {approximately}2--5 nm), onion- and semi-onion-like structures (d{approximately}10nm), nested fullerenes (3--14 shells) and elementary fullerene-type cagesmore » (d{approximately}0.7 nm). It is thought that these curled and closed nanostructures arise from a continuous bending of the hexagonal B{sub x}C{sub 1{minus}x} sheets under electron irradiation. Finally, some possible structural models of B{sub x}C{sub 1{minus}x} fullerenes are considered.« less

Self-propulsion of Leidenfrost Drops between Non-Parallel Structures.

PubMed

Luo, Cheng; Mrinal, Manjarik; Wang, Xiang

2017-09-20

In this work, we explored self-propulsion of a Leidenfrost drop between non-parallel structures. A theoretical model was first developed to determine conditions for liquid drops to start moving away from the corner of two non-parallel plates. These conditions were then simplified for the case of a Leidenfrost drop. Furthermore, ejection speeds and travel distances of Leidenfrost drops were derived using a scaling law. Subsequently, the theoretical models were validated by experiments. Finally, three new devices have been developed to manipulate Leidenfrost drops in different ways.

Structural interactions in ionic liquids linked to higher-order Poisson-Boltzmann equations

NASA Astrophysics Data System (ADS)

Blossey, R.; Maggs, A. C.; Podgornik, R.

2017-06-01

We present a derivation of generalized Poisson-Boltzmann equations starting from classical theories of binary fluid mixtures, employing an approach based on the Legendre transform as recently applied to the case of local descriptions of the fluid free energy. Under specific symmetry assumptions, and in the linearized regime, the Poisson-Boltzmann equation reduces to a phenomenological equation introduced by Bazant et al. [Phys. Rev. Lett. 106, 046102 (2011)], 10.1103/PhysRevLett.106.046102, whereby the structuring near the surface is determined by bulk coefficients.

SimRNAweb: a web server for RNA 3D structure modeling with optional restraints.

PubMed

Magnus, Marcin; Boniecki, Michał J; Dawson, Wayne; Bujnicki, Janusz M

2016-07-08

RNA function in many biological processes depends on the formation of three-dimensional (3D) structures. However, RNA structure is difficult to determine experimentally, which has prompted the development of predictive computational methods. Here, we introduce a user-friendly online interface for modeling RNA 3D structures using SimRNA, a method that uses a coarse-grained representation of RNA molecules, utilizes the Monte Carlo method to sample the conformational space, and relies on a statistical potential to describe the interactions in the folding process. SimRNAweb makes SimRNA accessible to users who do not normally use high performance computational facilities or are unfamiliar with using the command line tools. The simplest input consists of an RNA sequence to fold RNA de novo. Alternatively, a user can provide a 3D structure in the PDB format, for instance a preliminary model built with some other technique, to jump-start the modeling close to the expected final outcome. The user can optionally provide secondary structure and distance restraints, and can freeze a part of the starting 3D structure. SimRNAweb can be used to model single RNA sequences and RNA-RNA complexes (up to 52 chains). The webserver is available at http://genesilico.pl/SimRNAweb. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

Dynamics starting at a conical intersection: Application to the photochemistry of pyrrole

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sellner, Bernhard; Barbatti, Mario; Lischka, Hans

The photochemical ring opening process in pyrrole has been investigated by performing classical on-the-fly dynamics using the multiconfiguration self-consistent field method for the computation of energies and energy gradients. As starting point for the dynamics the conical intersection corresponding to the ring-puckered ring-opened structure, determined previously [Barbatti et al., J. Chem. Phys. 125, 164323 (2006)], has been chosen. Two sets of initial conditions for the nuclear velocities were constructed: (i) nuclear velocities in the branching (g,h) plane of the conical intersection and (ii) statistical distribution for all atoms. Both sets of initial conditions show very similar results. Reactive trajectories aremore » only found in a very limited sector in the (g,h) plane and reaction products are very similar. Within the simulation time of 1 ps, ring opening of pyrrole to the biradical NH=CH-CH-CH=CH chain followed by ring closure to a substituted cyclopropene structure (NH=CH-C{sub 3}H{sub 3}) is observed. The computed structural data correlate well with the experimentally observed dissociation products.« less

Conformational Aspects of the O-acetylation of C-tetra(phenyl)calixpyrogallol[4]arene.

PubMed

Casas-Hinestroza, José Luis; Maldonado, Mauricio

2018-05-20

Reaction between pyrogallol and benzaldehyde results in a conformational mixture of C- tetra(phenyl)pyrogallol[4]arene (crown and chair). The conformer mixture was separated using crystallization procedures and the structures were determined using FTIR, ¹H-NMR, and 13 C-NMR. O -acetylation of C- tetra(phenyl)pyrogallol[4]arene (chair) with acetic anhydride, in pyridine results in the formation of dodecaacetyl-tetra(phenyl)pyrogallol[4]arene. The structure was determined using ¹H-NMR and 13 C-NMR finding that the product maintains the conformation of the starting conformer. On the other hand, the O -acetylation reaction of C- tetra(phenyl)pirogallol[4]arene (crown) under same conditions proceeded efficiently, and its structure was determined using ¹H-NMR and 13 C-NMR. Dynamic ¹H-NMR of acetylated pyrogallolarene was studied by means of variable temperature in DMSO- d ₆ solution, and it revealed that two conformers are formed in the solution. Boat conformations for acetylated pyrogallolarene showed a slow interconversion at room temperature.

Insect sex determination: it all evolves around transformer.

PubMed

Verhulst, Eveline C; van de Zande, Louis; Beukeboom, Leo W

2010-08-01

Insects exhibit a variety of sex determining mechanisms including male or female heterogamety and haplodiploidy. The primary signal that starts sex determination is processed by a cascade of genes ending with the conserved switch doublesex that controls sexual differentiation. Transformer is the doublesex splicing regulator and has been found in all examined insects, indicating its ancestral function as a sex-determining gene. Despite this conserved function, the variation in transformer nucleotide sequence, amino acid composition and protein structure can accommodate a multitude of upstream sex determining signals. Transformer regulation of doublesex and its taxonomic distribution indicate that the doublesex-transformer axis is conserved among all insects and that transformer is the key gene around which variation in sex determining mechanisms has evolved.

Room temperature structures beyond 1.5 Å by serial femtosecond crystallography

PubMed Central

Schmidt, Marius; Pande, Kanupriya; Basu, Shibom; Tenboer, Jason

2015-01-01

About 2.5 × 106 snapshots on microcrystals of photoactive yellow protein (PYP) from a recent serial femtosecond crystallographic (SFX) experiment were reanalyzed to maximum resolution. The resolution is pushed to 1.46 Å, and a PYP structural model is refined at that resolution. The result is compared to other PYP models determined at atomic resolution around 1 Å and better at the synchrotron. By comparing subtleties such as individual isotropic temperature factors and hydrogen bond lengths, we were able to assess the quality of the SFX data at that resolution. We also show that the determination of anisotropic temperature factor ellipsoids starts to become feasible with the SFX data at resolutions better than 1.5 Å. PMID:26798807

Modal analysis and dynamic stresses for acoustically excited shuttle insulation tiles

NASA Technical Reports Server (NTRS)

Ojalvo, I. U.; Ogilvie, P. L.

1975-01-01

Improvements and extensions to the RESIST computer program developed for determining the normalized modal stress response of shuttle insulation tiles are described. The new version of RESIST can accommodate primary structure panels with closed-cell stringers, in addition to the capability for treating open-cell stringers. In addition, the present version of RESIST numerically solves vibration problems several times faster than its predecessor. A new digital computer program, titled ARREST (Acoustic Response of Reusable Shuttle Tiles) is also described. Starting with modal information contained on output tapes from RESIST computer runs, ARREST determines RMS stresses, deflections and accelerations of shuttle panels with reusable surface insulation tiles. Both programs are applicable to stringer stiffened structural panels with or without reusable surface insulation titles.

Evolving African Attitudes to European Education: Resistance, Pervert Effects of the Single System Paradox, and the "Ubuntu" Framework for Renewal

ERIC Educational Resources Information Center

Assié-Lumumba, N'Dri Thérèse

2016-01-01

This paper is a reflection that critically examines the dynamics of education and the struggle by African people for freedom, control of the mind, self-definition and the right to determine their own destiny from the start of colonial rule to the present. The primary methodological approach is historical structuralism, which stipulates that social…

Description of veterinary events and risk factors for fatality in National Hunt flat racing Thoroughbreds in Great Britain (2000-2013).

PubMed

Allen, S E; Rosanowski, S M; Stirk, A J; Verheyen, K L P

2017-11-01

No large-scale studies have described veterinary events occurring in National Hunt (NH) flat racing or investigated risk factors for fatality in this race type. To describe injuries and conditions requiring veterinary attendance on race day and to determine risk factors for racehorse fatality in NH flat racing in Great Britain. Retrospective cohort study (2000-2013). Information from all NH flat races held over the study period, including horse, race and veterinary event report details, was combined. Veterinary events were described by type and anatomical structure(s) affected. Incidence per 1000 starts were calculated for all veterinary events and by event group, and stratified by certain horse- and race-level variables. Risk factors for fatality were determined using multivariable logistic regression modelling. Over the 14-year study period, 544 veterinary events were recorded, providing an overall incidence of 13.0 events per 1000 starts. The most common events were bone injuries (23.5%) and tendon or ligament injuries (16.4%). A fatal outcome was recorded for 117 horses (21.5% of all events), resulting in an incidence of 2.9 deaths per 1000 starts. Odds of fatality were 4.33 (95% confidence interval [CI] 1.59-11.82; P = 0.02) times higher in races restricted to conditional jockeys compared to those that were not. Horses starting in their first race experienced 1.44 (95% CI 1.00-2.08; P = 0.05) times the odds of death compared to those that had raced before. Classification of veterinary events frequently relied upon presumptive diagnosis. This study provides a benchmark for the ongoing surveillance of veterinary events in NH flat racing. These results support the phasing out of NH flat races restricted to conditional jockeys and highlight the need for further work to establish why NH flat racing Thoroughbreds competing in their first race are at increased risk for death. © 2017 EVJ Ltd.

On the importance of cotranscriptional RNA structure formation

PubMed Central

Lai, Daniel; Proctor, Jeff R.; Meyer, Irmtraud M.

2013-01-01

The expression of genes, both coding and noncoding, can be significantly influenced by RNA structural features of their corresponding transcripts. There is by now mounting experimental and some theoretical evidence that structure formation in vivo starts during transcription and that this cotranscriptional folding determines the functional RNA structural features that are being formed. Several decades of research in bioinformatics have resulted in a wide range of computational methods for predicting RNA secondary structures. Almost all state-of-the-art methods in terms of prediction accuracy, however, completely ignore the process of structure formation and focus exclusively on the final RNA structure. This review hopes to bridge this gap. We summarize the existing evidence for cotranscriptional folding and then review the different, currently used strategies for RNA secondary-structure prediction. Finally, we propose a range of ideas on how state-of-the-art methods could be potentially improved by explicitly capturing the process of cotranscriptional structure formation. PMID:24131802

GNSS-based multi-sensor system for structural monitoring applications

NASA Astrophysics Data System (ADS)

Bogusz, Janusz; Figurski, Mariusz; Nykiel, Grzegorz; Szolucha, Marcin; Wrona, Maciej

2012-03-01

In 2007 the Centre of Applied Geomatics of the Military University of Technology started measurements aimed at the monitoring of the dynamic state of the engineering structures using GNSS. The complexity of the problem forced us to apply an integrated system architecture. This concept is based on simultaneous measuring some selected elements of the structure using various types of sensors. Measurement information from numerous instruments is numerically integrated for determining the investigated parameter, e.g., the displacement vector. The CAG team performed the tests using such a system on the two permanent 500-meters long bridges, the temporary bridge crossing for military purposes and the 300-meters high chimney of the CHP station. The information about displacement vector together with the characteristic frequencies of the structure were determined using different techniques for increasing of its reliability. This paper presents the results of such tests, gives description of the integrated system designed in the CAG and brings forward with the plans for the future.

Graphical Tools for Linear Structural Equation Modeling

DTIC Science & Technology

2014-06-01

others. 4Kenny and Milan (2011) write, “Identification is perhaps the most difficult concept for SEM researchers to understand. We have seen SEM...model to using typical SEM software to determine model identifia- bility. Kenny and Milan (2011) list the following drawbacks: (i) If poor starting...the well known recursive and null rules (Bollen, 1989) and the regression rule (Kenny and Milan , 2011). A Simple Criterion for Identifying Individual

Computer-Aided Design Of Turbine Blades And Vanes

NASA Technical Reports Server (NTRS)

Hsu, Wayne Q.

1988-01-01

Quasi-three-dimensional method for determining aerothermodynamic configuration of turbine uses computer-interactive analysis and design and computer-interactive graphics. Design procedure executed rapidly so designer easily repeats it to arrive at best performance, size, structural integrity, and engine life. Sequence of events in aerothermodynamic analysis and design starts with engine-balance equations and ends with boundary-layer analysis and viscous-flow calculations. Analysis-and-design procedure interactive and iterative throughout.

Charge frustration in complex fluids and in electronic systems

NASA Astrophysics Data System (ADS)

Carraro, Carlo

1997-02-01

The idea of charge frustration is applied to describe the properties of such diverse physical systems as oil-water-surfactant mixtures and metal-ammonia solutions. The minimalist charge-frustrated model possesses one energy scale and two length scales. For oil-water-surfactant mixtures, these parameters have been determined starting from the microscopic properties of the physical systems under study. Thus, microscopic properties are successfully related to the observed mesoscopic structure.

Identification of N-ethylmethylamine as a novel scaffold for inhibitors of soluble epoxide hydrolase by crystallographic fragment screening.

PubMed

Amano, Yasushi; Tanabe, Eiki; Yamaguchi, Tomohiko

2015-05-15

Soluble epoxide hydrolase (sEH) is a potential target for the treatment of inflammation and hypertension. X-ray crystallographic fragment screening was used to identify fragment hits and their binding modes. Eight fragment hits were identified via soaking of sEH crystals with fragment cocktails, and the co-crystal structures of these hits were determined via individual soaking. Based on the binding mode, N-ethylmethylamine was identified as a promising scaffold that forms hydrogen bonds with the catalytic residues of sEH, Asp335, Tyr383, and Tyr466. Compounds containing this scaffold were selected from an in-house chemical library and assayed. Although the starting fragment had a weak inhibitory activity (IC50: 800μM), we identified potent inhibitors including 2-({[2-(adamantan-1-yl)ethyl]amino}methyl)phenol exhibiting the highest inhibitory activity (IC50: 0.51μM). This corresponded to a more than 1500-fold increase in inhibitory activity compared to the starting fragment. Co-crystal structures of the hit compounds demonstrate that the binding of N-ethylmethylamine to catalytic residues is similar to that of the starting fragment. We therefore consider crystallographic fragment screening to be appropriate for the identification of weak but promising fragment hits. Copyright © 2015 Elsevier Ltd. All rights reserved.

Structural characterization of a magnetic granular system under a time-dependent magnetic field: Voronoi tessellation and multifractal analysis

NASA Astrophysics Data System (ADS)

Moctezuma, R. E.; Arauz-Lara, J. L.; Donado, F.

2018-04-01

The structure of a two-dimensional magnetic granular system was determined by multifractal and Voronoi polygon analysis for a wide range of particle concentrations. Randomizing of the particle motions are produced by applying to the system a time-dependent sinusoidal magnetic field directed along the vertical direction. Both repulsive and attractive short-range interactions between the particles are induced. A direct observation of such system shows qualitatively that, as particle concentration increases, the structure evolves from being liquid-like at low particle concentrations to solid-like at high concentrations. We observe the formation of clusters which are small and weakly bonded and short-lived at low concentrations. Above a threshold particle concentration, clusters grow larger and are more strongly attached. In the system, one can distinguish the mobile particles from the immobile particles belonging to clusters, they can be considered separately as two different phases, a fluid and a solid. We determined the information entropy of the system as a whole and separately from each phase as particle concentration increases. The distribution of the Voronoi polygon areas are well fitted by a two-parameter gamma distribution and we have found that the regularity factor shows a notable change when pieces of the solid phase start to form. The methods we use here show that they can use even when the system is heterogeneous and they provide information when changes start.

Energy Approach-Based Simulation of Structural Materials High-Cycle Fatigue

NASA Astrophysics Data System (ADS)

Balayev, A. F.; Korolev, A. V.; Kochetkov, A. V.; Sklyarova, A. I.; Zakharov, O. V.

2016-02-01

The paper describes the mechanism of micro-cracks development in solid structural materials based on the theory of brittle fracture. A probability function of material cracks energy distribution is obtained using a probabilistic approach. The paper states energy conditions for cracks growth at material high-cycle loading. A formula allowing to calculate the amount of energy absorbed during the cracks growth is given. The paper proposes a high- cycle fatigue evaluation criterion allowing to determine the maximum permissible number of solid body loading cycles, at which micro-cracks start growing rapidly up to destruction.

A Case of Two Sisters Suffering from 46,XY Gonadal Dysgenesis and Carrying a Mutation of a Novel Candidate Sex-Determining Gene STARD8 on the X Chromosome.

PubMed

Ilaslan, Erkut; Calvel, Pierre; Nowak, Dominika; Szarras-Czapnik, Maria; Slowikowska-Hilczer, Jolanta; Spik, Anna; Sararols, Pauline; Nef, Serge; Jaruzelska, Jadwiga; Kusz-Zamelczyk, Kamila

2018-06-08

Identification of novel genes involved in sexual development is crucial for understanding disorders of sex development (DSD). Here, we propose a member of the START domain family, the X chromosome STARD8, as a DSD candidate gene. We have identified a missense mutation of this gene in 2 sisters with 46,XY gonadal dysgenesis, inherited from their heterozygous mother. Gonadal tissue of one of the sisters contained Leydig cells overloaded with cholesterol droplets, i.e., structures previously identified in 46,XY DSD patients carrying mutations in the STAR gene encoding another START domain family member, which is crucial for steroidogenesis. Based on the phenotypes of our patients, we propose a dual role of STARD8 in sexual development, namely in testes determination and testosterone synthesis. However, further studies are needed to confirm the involvement of STARD8 in sexual development. © 2018 S. Karger AG, Basel.

High-throughput crystallization screening.

PubMed

Skarina, Tatiana; Xu, Xiaohui; Evdokimova, Elena; Savchenko, Alexei

2014-01-01

Protein structure determination by X-ray crystallography is dependent on obtaining a single protein crystal suitable for diffraction data collection. Due to this requirement, protein crystallization represents a key step in protein structure determination. The conditions for protein crystallization have to be determined empirically for each protein, making this step also a bottleneck in the structure determination process. Typical protein crystallization practice involves parallel setup and monitoring of a considerable number of individual protein crystallization experiments (also called crystallization trials). In these trials the aliquots of purified protein are mixed with a range of solutions composed of a precipitating agent, buffer, and sometimes an additive that have been previously successful in prompting protein crystallization. The individual chemical conditions in which a particular protein shows signs of crystallization are used as a starting point for further crystallization experiments. The goal is optimizing the formation of individual protein crystals of sufficient size and quality to make them suitable for diffraction data collection. Thus the composition of the primary crystallization screen is critical for successful crystallization.Systematic analysis of crystallization experiments carried out on several hundred proteins as part of large-scale structural genomics efforts allowed the optimization of the protein crystallization protocol and identification of a minimal set of 96 crystallization solutions (the "TRAP" screen) that, in our experience, led to crystallization of the maximum number of proteins.

Fatigue impact on Mod-1 wind turbine design

NASA Technical Reports Server (NTRS)

Stahle, C. V., Jr.

1978-01-01

Fatigue is a key consideration in the design of a long-life Wind Turbine Generator (WTG) system. This paper discusses the fatigue aspects of the large Mod-1 horizontal-axis WTG design starting with the characterization of the environment and proceeding through the design. Major sources of fatigue loading are discussed and methods of limiting fatigue loading are described. NASTRAN finite element models are used to determine dynamic loading and internal cyclic stresses. Recent developments in determining the allowable fatigue stress consistent with present construction codes are discussed relative to their application to WTG structural design.

Multiscale Morphology of Nanoporous Copper Made from Intermetallic Phases

DOE PAGES

Egle, Tobias; Barroo, Cédric; Janvelyan, Nare; ...

2017-07-11

Many application-relevant properties of nanoporous metals critically depend on their multiscale architecture. For example, the intrinsically high step-edge density of curved surfaces at the nanoscale provides highly reactive sites for catalysis, whereas the macroscale pore and grain morphology determines the macroscopic properties, such as mass transport, electrical conductivity, or mechanical properties. Here, in this work, we systematically study the effects of alloy composition and dealloying conditions on the multiscale morphology of nanoporous copper (np-Cu) made from various commercial Zn–Cu precursor alloys. Using a combination of X-ray diffraction, electron backscatter diffraction, and focused ion beam cross-sectional analysis, our results reveal thatmore » the macroscopic grain structure of the starting alloy surprisingly survives the dealloying process, despite a change in crystal structure from body-centered cubic (Zn–Cu starting alloy) to face-centered cubic (Cu). The nanoscale structure can be controlled by the acid used for dealloying with HCl leading to a larger and more faceted ligament morphology compared to that of H 3PO 4. Finally, anhydrous ethanol dehydrogenation was used as a probe reaction to test the effect of the nanoscale ligament morphology on the apparent activation energy of the reaction.« less

Multiscale Morphology of Nanoporous Copper Made from Intermetallic Phases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Egle, Tobias; Barroo, Cédric; Janvelyan, Nare

Many application-relevant properties of nanoporous metals critically depend on their multiscale architecture. For example, the intrinsically high step-edge density of curved surfaces at the nanoscale provides highly reactive sites for catalysis, whereas the macroscale pore and grain morphology determines the macroscopic properties, such as mass transport, electrical conductivity, or mechanical properties. Here, in this work, we systematically study the effects of alloy composition and dealloying conditions on the multiscale morphology of nanoporous copper (np-Cu) made from various commercial Zn–Cu precursor alloys. Using a combination of X-ray diffraction, electron backscatter diffraction, and focused ion beam cross-sectional analysis, our results reveal thatmore » the macroscopic grain structure of the starting alloy surprisingly survives the dealloying process, despite a change in crystal structure from body-centered cubic (Zn–Cu starting alloy) to face-centered cubic (Cu). The nanoscale structure can be controlled by the acid used for dealloying with HCl leading to a larger and more faceted ligament morphology compared to that of H 3PO 4. Finally, anhydrous ethanol dehydrogenation was used as a probe reaction to test the effect of the nanoscale ligament morphology on the apparent activation energy of the reaction.« less

The role of retrieval structures in memorizing music.

PubMed

Williamon, Aaron; Valentine, Elizabeth

2002-02-01

This article explores the use of structure in the encoding and retrieval of music and its relation to level of skill. Twenty-two pianists, classified into four levels of skill, were asked to learn and memorize an assigned composition by J. S. Bach (different for each level). All practice was recorded on cassette tape. At the end of the learning process, the pianists performed their assigned composition in a recital setting. The performances were subsequently evaluated by three experienced pianists according to a standardized grading system. From the cassette tapes, values for the frequency with which pianists started and stopped their practice on "structural," "difficult," and "other" bars were obtained. Starts and stops on each bar type were compared across three stages of the learning process. The analyses reveal that all pianists, regardless of level, started and stopped their practice increasingly on structural bars and decreasingly on difficult bars across the learning process. Moreover, the data indicate that starts and stops increased on structural bars and decreased on difficult bars systematically with increases in level of skill. These findings are interpreted and discussed so as to elucidate characteristics of the retrieval structures adopted by musicians in their practice and performance and how the formation and use of retrieval structures develop as a function of expertise. Finally, the elicited values for starts on structural, difficult, and other bars are examined and discussed according to how they relate to the pianists' scores on performance quality. Copyright 2002 Elsevier Science (USA).

Influence of fine-scale habitat structure on nest-site occupancy, laying date and clutch size in Blue Tits Cyanistes caeruleus

NASA Astrophysics Data System (ADS)

Amininasab, Seyed Mehdi; Vedder, Oscar; Schut, Elske; de Jong, Berber; Magrath, Michael J. L.; Korsten, Peter; Komdeur, Jan

2016-01-01

Most birds have specific habitat requirements for breeding. The vegetation structure surrounding nest-sites is an important component of habitat quality, and can have large effects on avian breeding performance. We studied 13 years of Blue Tit Cyanistes caeruleus population data to determine whether characteristics of vegetation structure predict site occupancy, laying date and number of eggs laid. Measurements of vegetation structure included the density of English Oak Quercus robur, European Beech Fagus sylvatica, and other deciduous, coniferous and non-coniferous evergreen trees, within a 20-m radius of nest-boxes used for breeding. Trees were further sub-divided into specific classes of trunk circumferences to determine the densities for different maturity levels. Based on Principal Component Analysis (PCA), we reduced the total number of 17 measured vegetation variables to 7 main categories, which we used for further analyses. We found that the occupancy rate of sites and the number of eggs laid correlated positively with the proportion of deciduous trees and negatively with the density of coniferous trees. Laying of the first egg was advanced with a greater proportion of deciduous trees. Among deciduous trees, the English Oak appeared to be most important, as a higher density of more mature English Oak trees was associated with more frequent nest-box occupancy, a larger number of eggs laid, and an earlier laying start. Furthermore, laying started earlier and more eggs were laid in nest-boxes with higher occupancy rates. Together, these findings highlight the role of deciduous trees, particularly more mature English Oak, as important predictors of high-quality preferred habitat. These results aid in defining habitat quality and will facilitate future studies on the importance of environmental quality for breeding performance.

Determination of Critical Achievement Factors in Distance Education by Using Structural Equality Model: A Case Study of E-MBA Program Held in Sakarya University

ERIC Educational Resources Information Center

Evirgen, Hayrettin; Cengel, Metin

2012-01-01

Nowadays, distance learning education has started to become familiar in behalf of classical face to face education (F2F) model. Web based learning is a major part of distance education systems. Web based distance learning can be defined shortly as an education type which doesn't force students and educators being into the same mediums. This…

Methods That Examine the Extent to Which the Quality of Children's Experiences in Elementary School Moderate the Long-Term Impacts of Head Start

ERIC Educational Resources Information Center

Mashburn, Andrew J.; Downer, Jason T.

2013-01-01

The goals of the Head Start Impact Study (HSIS) are to: (1) determine the impacts of Head Start on children's school readiness and parental practices that support children's development; and (2) to determine under what circumstances Head Start achieves its greatest impacts and for which children (US Department of Health and Human Services, 2010).…

From lows to highs: using low-resolution models to phase X-ray data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stuart, David I.; Diamond Light Source Ltd, Diamond House, Harwell Science and Innovation Campus, Didcot; Abrescia, Nicola G. A., E-mail: nabrescia@cicbiogune.es

2013-11-01

An unusual example of how virus structure determination pushes the limits of the molecular replacement method is presented. The study of virus structures has contributed to methodological advances in structural biology that are generally applicable (molecular replacement and noncrystallographic symmetry are just two of the best known examples). Moreover, structural virology has been instrumental in forging the more general concept of exploiting phase information derived from multiple structural techniques. This hybridization of structural methods, primarily electron microscopy (EM) and X-ray crystallography, but also small-angle X-ray scattering (SAXS) and nuclear magnetic resonance (NMR) spectroscopy, is central to integrative structural biology. Here,more » the interplay of X-ray crystallography and EM is illustrated through the example of the structural determination of the marine lipid-containing bacteriophage PM2. Molecular replacement starting from an ∼13 Å cryo-EM reconstruction, followed by cycling density averaging, phase extension and solvent flattening, gave the X-ray structure of the intact virus at 7 Å resolution This in turn served as a bridge to phase, to 2.5 Å resolution, data from twinned crystals of the major coat protein (P2), ultimately yielding a quasi-atomic model of the particle, which provided significant insights into virus evolution and viral membrane biogenesis.« less

Modeling of transmission line exposure to direct lightning strokes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rizk, F.A.M.

1990-10-01

The paper introduces a new model for assessing the exposure of free-standing structures and horizontal conductors above flat ground to direct lightning strokes. The starting point of this work is a recently developed criterion for positive leader inception, modified to account for positive leaders initiated under the influence of a negative descending lightning stroke. Subsequent propagation of the positive leader is analyzed to define the point of encounter of the two leaders which determines the attractive radius of a structure or the attractive lateral distance of a conductor. These parameters are investigated for a wide range of heights and return-strokemore » currents. A method for analyzing shielding failure and determining the critical shielding angle is also described. The predictions of the model are compared with field observations and previously developed models.« less

Temporal and spatial structure in a daily wildfire-start data set from the western United States (198696)

USGS Publications Warehouse

Bartlein, P.J.; Hostetler, S.W.; Shafer, S.L.; Holman, J.O.; Solomon, A.M.

2008-01-01

The temporal and spatial structure of 332 404 daily fire-start records from the western United States for the period 1986 through 1996 is illustrated using several complimentary visualisation techniques. We supplement maps and time series plots with Hovmo??ller diagrams that reduce the spatial dimensionality of the daily data in order to reveal the underlying space?time structure. The mapped distributions of all lightning- and human-started fires during the 11-year interval show similar first-order patterns that reflect the broad-scale distribution of vegetation across the West and the annual cycle of climate. Lightning-started fires are concentrated in the summer half-year and occur in widespread outbreaks that last a few days and reflect coherent weather-related controls. In contrast, fires started by humans occur throughout the year and tend to be concentrated in regions surrounding large-population centres or intensive-agricultural areas. Although the primary controls of human-started fires are their location relative to burnable fuel and the level of human activity, spatially coherent, weather-related variations in their incidence can also be noted. ?? IAWF 2008.

Analysis of Dependence of the Properties of Alloy V95 on the Pressure Applied to Crystallizing Metal

NASA Astrophysics Data System (ADS)

Korostelev, V. F.; Khromova, L. P.; Denisov, M. S.

2017-05-01

Results of a study aimed at formation of a single-phase fine-grained structure in pistons from aluminum alloy V95 in the process of their fabrication, which involves isostatic pressing of liquid metal before the start of crystallization, application of pressure to the crystallizing metal, and holding under pressure in the process of cooling to the shop temperature, are presented. The ultimate strength and the structure of alloy V95 after casting with imposition of pressure are determined. An example of application of the method suggested for fabricating cast billets ∅ 82 × 70 mm in size with a uniform dense structure without gas shrinkage defects, volume and dendritic segregation is considered.

Measuring risky adolescent cycling behaviour.

PubMed

Feenstra, Hans; Ruiter, Robert A C; Schepers, Jan; Peters, Gjalt-Jorn; Kok, Gerjo

2011-09-01

Adolescents are at a greater risk of being involved in traffic accidents than most other age groups, even before they start driving cars. This article aims to determine the factor structure of a self-report questionnaire measuring adolescent risky cycling behaviour, the ACBQ (Adolescent Cycling Behaviour Questionnaire). The questionnaire's structure was based on the widely used Driver Behaviour Questionnaire (DBQ). A sample of secondary school students (N = 1749; age range: 13-18 years) filled out the questionnaire. Factor analysis revealed a three-factor structure underlying the questionnaire, which was confirmed on two equally large portions of the entire sample. These three underlying factors were identified as errors, common violations and exceptional violations. The ACBQ is a useful instrument for measuring adolescents' risky cycling behaviour.

High-level tetracycline resistance mediated by efflux pumps Tet(A) and Tet(A)-1 with two start codons.

PubMed

Wang, Weixia; Guo, Qinglan; Xu, Xiaogang; Sheng, Zi-ke; Ye, Xinyu; Wang, Minggui

2014-11-01

Efflux is the most common mechanism of tetracycline resistance. Class A tetracycline efflux pumps, which often have high prevalence in Enterobacteriaceae, are encoded by tet(A) and tet(A)-1 genes. These genes have two potential start codons, GTG and ATG, located upstream of the genes. The purpose of this study was to determine the start codon(s) of the class A tetracycline resistance (tet) determinants tet(A) and tet(A)-1, and the tetracycline resistance level they mediated. Conjugation, transformation and cloning experiments were performed and the genetic environment of tet(A)-1 was analysed. The start codons in class A tet determinants were investigated by site-directed mutagenesis of ATG and GTG, the putative translation initiation codons. High-level tetracycline resistance was transferred from the clinical strain of Klebsiella pneumoniae 10-148 containing tet(A)-1 plasmid pHS27 to Escherichia coli J53 by conjugation. The transformants harbouring recombinant plasmids that carried tet(A) or tet(A)-1 exhibited tetracycline MICs of 256-512 µg ml(-1), with or without tetR(A). Once the ATG was mutated to a non-start codon, the tetracycline MICs were not changed, while the tetracycline MICs decreased from 512 to 64 µg ml(-1) following GTG mutation, and to ≤4 µg ml(-1) following mutation of both GTG and ATG. It was presumed that class A tet determinants had two start codons, which are the primary start codon GTG and secondary start codon ATG. Accordingly, two putative promoters were predicted. In conclusion, class A tet determinants can confer high-level tetracycline resistance and have two start codons. © 2014 The Authors.

A silk purse from a sow's ear-bioinspired materials based on α-helical coiled coils.

PubMed

Quinlan, Roy A; Bromley, Elizabeth H; Pohl, Ehmke

2015-02-01

This past few years have heralded remarkable times for intermediate filaments with new revelations of their structural properties that has included the first crystallographic-based model of vimentin to build on the experimental data of intra-filament interactions determined by chemical cross-linking. Now with these and other advances on their assembly, their biomechanical and their cell biological properties outlined in this review, the exploitation of the biomechanical and structural properties of intermediate filaments, their nanocomposites and biomimetic derivatives in the biomedical and private sectors has started. Copyright © 2015 The Authors. Published by Elsevier Ltd.. All rights reserved.

Insights into the binding mode of sulphamates and sulphamides to hCA II: crystallographic studies and binding free energy calculations.

PubMed

De Simone, Giuseppina; Langella, Emma; Esposito, Davide; Supuran, Claudiu T; Monti, Simona Maria; Winum, Jean-Yves; Alterio, Vincenzo

2017-12-01

Sulphamate and sulphamide derivatives have been largely investigated as carbonic anhydrase inhibitors (CAIs) by means of different experimental techniques. However, the structural determinants responsible for their different binding mode to the enzyme active site were not clearly defined so far. In this paper, we report the X-ray crystal structure of hCA II in complex with a sulphamate inhibitor incorporating a nitroimidazole moiety. The comparison with the structure of hCA II in complex with its sulphamide analogue revealed that the two inhibitors adopt a completely different binding mode within the hCA II active site. Starting from these results, we performed a theoretical study on sulphamate and sulphamide derivatives, demonstrating that electrostatic interactions with residues within the enzyme active site play a key role in determining their binding conformation. These findings open new perspectives in the design of effective CAIs using the sulphamate and sulphamide zinc binding groups as lead compounds.

Determining earthquake recurrence intervals from deformational structures in young lacustrine sediments

USGS Publications Warehouse

Sims, John D.

1975-01-01

Examination of the silty sediments in the lower Van Normal reservoir after the 1971 San Fernando, California earthquake revealed three zones of deformational structures in the 1-m-thick sequence of sediments exposed over about 2 km2 of the reservoir bottom. These zones are correlated with moderate earthquakes that shook the San Fernando area in 1930, 1952, and 1971. The success of this study, coupled with the experimental formation of deformational structures similar to those of the Van Norman reservoir, led to a search for similar structures in Pleistocene and Holocene lakes and lake sediments in other seismically active areas. Thus, studies have been started in Pleistocene and Holocene silty and sandy lake sediments in the Imperial Valley, southeastern California; Clear Lake, in northern California; and the Puget Sound area of Washington. The Imperial Valley study has yielded spectacular results: five zones of structures in the upper 10 m of Late Holocene sediments near Brawley have been correlated over an area of approximately 100 km2, using natural outcrops. These structures are similar to those of the Van Norman reservoir and are interpreted to represent at least five moderate to large earthquakes that affected the southern Imperial Valley area during Late Holocene time. The Clear Lake study has provided ambiguous results with respect to determination of earthquake recurrence intervals because the cores studied are in clayey rich in organic material sediments that have low liquefaction potential. A study of Late Pleistocene varved glacio-lacustrine sediments has been started in the Puget Sound area of Washington, and thirteen sites have been examined. One has yielded 18.75 m of sediments that contains 1,804 varves and fourteen deformed zones interpreted as being caused by earthquake, because they are identical to structures formed experimentally by simulated seismic shaking. Correlation of deformational structures with seismic events is based on:(1) proximity to presently active seismic zones;(2) presence of potentially liquefiable sediments;(3) similarity to structures formed experimentally;(4) small-scale internal structures within deformed zones that suggest liquefaction;(5) structures restricted to single stratigraphic intervals;(6) zones of structures correlatable over large areas; and(7) absence of detectable influence by slopes, slope failures, or other sedimentological, biological, or deformational processes.

Automatic segmentation of relevant structures in DCE MR mammograms

NASA Astrophysics Data System (ADS)

Koenig, Matthias; Laue, Hendrik; Boehler, Tobias; Peitgen, Heinz-Otto

2007-03-01

The automatic segmentation of relevant structures such as skin edge, chest wall, or nipple in dynamic contrast enhanced MR imaging (DCE MRI) of the breast provides additional information for computer aided diagnosis (CAD) systems. Automatic reporting using BI-RADS criteria benefits of information about location of those structures. Lesion positions can be automatically described relatively to such reference structures for reporting purposes. Furthermore, this information can assist data reduction for computation expensive preprocessing such as registration, or for visualization of only the segments of current interest. In this paper, a novel automatic method for determining the air-breast boundary resp. skin edge, for approximation of the chest wall, and locating of the nipples is presented. The method consists of several steps which are built on top of each other. Automatic threshold computation leads to the air-breast boundary which is then analyzed to determine the location of the nipple. Finally, results of both steps are starting point for approximation of the chest wall. The proposed process was evaluated on a large data set of DCE MRI recorded by T1 sequences and yielded reasonable results in all cases.

From Recombinant Expression to Crystals: A Step-by-Step Guide to GPCR Crystallography.

PubMed

Shukla, Arun K; Kumari, Punita; Ghosh, Eshan; Nidhi, Kumari

2015-01-01

G protein-coupled receptors (GPCRs) are the primary targets of drugs prescribed for many human pathophysiological conditions such as hypertension, allergies, schizophrenia, asthma, and various types of cancer. High-resolution structure determination of GPCRs has been a key focus area in GPCR biology to understand the basic mechanism of their activation and signaling and to materialize the long-standing dream of structure-based drug design on these versatile receptors. There has been tremendous effort at this front in the past two decades and it has culminated into crystal structures of 27 different receptors so far. The recent progress in crystallization and structure determination of GPCRs has been driven by innovation and cutting-edge developments at every step involved in the process of crystallization. Here, we present a step-by-step description of various steps involved in GPCR crystallization starting from recombinant expression to obtaining diffracting crystals. We also discuss the next frontiers in GPCR biology that are likely to be a primary focus for crystallography efforts in the next decade or so. © 2015 Elsevier Inc. All rights reserved.

Solvent effect on the folding dynamics and structure of E6-associated protein characterized from ab initio protein folding simulations

NASA Astrophysics Data System (ADS)

Xu, Zhijun; Lazim, Raudah; Sun, Tiedong; Mei, Ye; Zhang, Dawei

2012-04-01

Solvent effect on protein conformation and folding mechanism of E6-associated protein (E6ap) peptide are investigated using a recently developed charge update scheme termed as adaptive hydrogen bond-specific charge (AHBC). On the basis of the close agreement between the calculated helix contents from AHBC simulations and experimental results, we observed based on the presented simulations that the two ends of the peptide may simultaneously take part in the formation of the helical structure at the early stage of folding and finally merge to form a helix with lowest backbone RMSD of about 0.9 Å in 40% 2,2,2-trifluoroethanol solution. However, in pure water, the folding may start at the center of the peptide sequence instead of at the two opposite ends. The analysis of the free energy landscape indicates that the solvent may determine the folding clusters of E6ap, which subsequently leads to the different final folded structure. The current study demonstrates new insight to the role of solvent in the determination of protein structure and folding dynamics.

A systemic identification approach for primary transcription start site of Arabidopsis miRNAs from multidimensional omics data.

PubMed

You, Qi; Yan, Hengyu; Liu, Yue; Yi, Xin; Zhang, Kang; Xu, Wenying; Su, Zhen

2017-05-01

The 22-nucleotide non-coding microRNAs (miRNAs) are mostly transcribed by RNA polymerase II and are similar to protein-coding genes. Unlike the clear process from stem-loop precursors to mature miRNAs, the primary transcriptional regulation of miRNA, especially in plants, still needs to be further clarified, including the original transcription start site, functional cis-elements and primary transcript structures. Due to several well-characterized transcription signals in the promoter region, we proposed a systemic approach integrating multidimensional "omics" (including genomics, transcriptomics, and epigenomics) data to improve the genome-wide identification of primary miRNA transcripts. Here, we used the model plant Arabidopsis thaliana to improve the ability to identify candidate promoter locations in intergenic miRNAs and to determine rules for identifying primary transcription start sites of miRNAs by integrating high-throughput omics data, such as the DNase I hypersensitive sites, chromatin immunoprecipitation-sequencing of polymerase II and H3K4me3, as well as high throughput transcriptomic data. As a result, 93% of refined primary transcripts could be confirmed by the primer pairs from a previous study. Cis-element and secondary structure analyses also supported the feasibility of our results. This work will contribute to the primary transcriptional regulatory analysis of miRNAs, and the conserved regulatory pattern may be a suitable miRNA characteristic in other plant species.

Combined PDF and Rietveld studies of ADORable zeolites and the disordered intermediate IPC-1P.

PubMed

Morris, Samuel A; Wheatley, Paul S; Položij, Miroslav; Nachtigall, Petr; Eliášová, Pavla; Čejka, Jiří; Lucas, Tim C; Hriljac, Joseph A; Pinar, Ana B; Morris, Russell E

2016-09-28

The disordered intermediate of the ADORable zeolite UTL has been structurally confirmed using the pair distribution function (PDF) technique. The intermediate, IPC-1P, is a disordered layered compound formed by the hydrolysis of UTL in 0.1 M hydrochloric acid solution. Its structure is unsolvable by traditional X-ray diffraction techniques. The PDF technique was first benchmarked against high-quality synchrotron Rietveld refinements of IPC-2 (OKO) and IPC-4 (PCR) - two end products of IPC-1P condensation that share very similar structural features. An IPC-1P starting model derived from density functional theory was used for the PDF refinement, which yielded a final fit of Rw = 18% and a geometrically reasonable structure. This confirms the layers do stay intact throughout the ADOR process and shows PDF is a viable technique for layered zeolite structure determination.

Thermal Management Optimization of a Thermoelectric-Integrated Methanol Evaporator Using a Compact CFD Modeling Approach

NASA Astrophysics Data System (ADS)

Gao, Xin; Chen, Min; Snyder, G. Jeffrey; Andreasen, Søren Juhl; Kær, Søren Knudsen

2013-07-01

To better manage the magnitude and direction of the heat flux in an exchanger-based methanol evaporator of a fuel cell system, thermoelectric (TE) modules can be deployed as TE heat flux regulators (TERs). The performance of the TE-integrated evaporator is strongly influenced by its heat exchange structure. The structure transfers the fuel cell exhaust heat to the evaporation chamber to evaporate the methanol, where TE modules are installed in between to facilitate the heat regulation. In this work, firstly, a numerical study is conducted to determine the working currents and working modes of the TERs under the system working condition fluctuations and during the system cold start. A three-dimensional evaporator model is generated in ANSYS FLUENT® by combining a compact TE model with various heat exchange structure geometries. The compact TE model can dramatically improve the computational efficiency, and uses a different material property acquisition method based on module manufacturers' datasheets. Secondly, a simulation study is carried out on the novel evaporator to minimize its thermal resistance and to assess the evaporator pressure drop. The factors studied include the type of fins in the heat exchange structure, the thickness of the fins, the axial conduction penalty, etc. Results show that the TE-integrated evaporator can work more efficiently and smoothly during both load fluctuations and system cold start, offering superior performance.

Conformational elasticity can facilitate TALE-DNA recognition

PubMed Central

Lei, Hongxing; Sun, Jiya; Baldwin, Enoch P.; Segal, David J.; Duan, Yong

2015-01-01

Sequence-programmable transcription activator-like effector (TALE) proteins have emerged as a highly efficient tool for genome engineering. Recent crystal structures depict a transition between an open unbound solenoid and more compact DNA-bound solenoid formed by the 34 amino acid repeats. How TALEs switch conformation between these two forms without substantial energetic compensation, and how the repeat-variable di-residues (RVDs) discriminate between the cognate base and other bases still remain unclear. Computational analysis on these two aspects of TALE-DNA interaction mechanism has been conducted in order to achieve a better understanding of the energetics. High elasticity was observed in the molecular dynamics simulations of DNA-free TALE structure that started from the bound conformation where it sampled a wide range of conformations including the experimentally determined apo- and bound- conformations. This elastic feature was also observed in the simulations starting from the apo form which suggests low free energy barrier between the two conformations and small compensation required upon binding. To analyze binding specificity, we performed free energy calculations of various combinations of RVDs and bases using Poisson-Boltzmann/surface area (PBSA) and other approaches. The PBSA calculations indicated that the native RVD-base structures had lower binding free energy than mismatched structures for most of the RVDs examined. Our theoretical analyses provided new insight on the dynamics and energetics of TALE-DNA binding mechanism. PMID:24629191

Conformational elasticity can facilitate TALE-DNA recognition.

PubMed

Lei, Hongxing; Sun, Jiya; Baldwin, Enoch P; Segal, David J; Duan, Yong

2014-01-01

Sequence-programmable transcription activator-like effector (TALE) proteins have emerged as a highly efficient tool for genome engineering. Recent crystal structures depict a transition between an open unbound solenoid and more compact DNA-bound solenoid formed by the 34 amino acid repeats. How TALEs switch conformation between these two forms without substantial energetic compensation, and how the repeat-variable di-residues (RVDs) discriminate between the cognate base and other bases still remain unclear. Computational analysis on these two aspects of TALE-DNA interaction mechanism has been conducted in order to achieve a better understanding of the energetics. High elasticity was observed in the molecular dynamics simulations of DNA-free TALE structure that started from the bound conformation where it sampled a wide range of conformations including the experimentally determined apo and bound conformations. This elastic feature was also observed in the simulations starting from the apo form which suggests low free energy barrier between the two conformations and small compensation required upon binding. To analyze binding specificity, we performed free energy calculations of various combinations of RVDs and bases using Poisson-Boltzmann surface area (PBSA) and other approaches. The PBSA calculations indicated that the native RVD-base structures had lower binding free energy than mismatched structures for most of the RVDs examined. Our theoretical analyses provided new insight on the dynamics and energetics of TALE-DNA binding mechanism. © 2014 Elsevier Inc. All rights reserved.

Risk factors for unplanned and crash dialysis starts: a protocol for a systematic review and meta-analysis.

PubMed

Molnar, Amber O; Hiremath, Swapnil; Brown, Pierre A; Akbari, Ayub

2016-07-19

Many patients with kidney failure "crash" onto dialysis or initiate dialysis in an unplanned fashion. There are varying definitions, but essentially, a patient is labeled as having a crash dialysis start if he or she has little to no care by a nephrologist prior to starting dialysis. A patient is labeled as having an unplanned dialysis start when he or she starts dialysis with a catheter or during a hospitalization. Given the high prevalence and poor outcomes associated with crash and unplanned dialysis starts, it is important to establish a better understanding of patient risk factors. We will conduct a systematic review and meta-analysis with a focus on both crash and unplanned dialysis starts. The first objective will be to determine patient risk factors for crash and unplanned dialysis starts. Secondary objectives will be to determine the most common criteria used to define both crash and unplanned dialysis starts and to determine outcomes associated with crash and unplanned dialysis starts. We will search MEDLINE, EMBASE and Cochrane Library from inception to the present date for all studies that report the characteristics and outcomes of patients who have crash vs. non-crash dialysis starts or unplanned vs. planned dialysis starts. We will also extract from included studies the criteria used to define crash and unplanned dialysis starts. If there are any eligible randomized controlled trials, quality assessment will be performed using the Cochrane Risk of Bias Assessment Tool. Observational studies will be evaluated using the Newcastle-Ottawa Scale. Data will be pooled in meta-analysis if deemed appropriate. The results of this review will inform the design of strategies to help reduce the incidence of crash and unplanned dialysis starts. Prospero CRD42016032916.

Computational modeling of membrane proteins

PubMed Central

Leman, Julia Koehler; Ulmschneider, Martin B.; Gray, Jeffrey J.

2014-01-01

The determination of membrane protein (MP) structures has always trailed that of soluble proteins due to difficulties in their overexpression, reconstitution into membrane mimetics, and subsequent structure determination. The percentage of MP structures in the protein databank (PDB) has been at a constant 1-2% for the last decade. In contrast, over half of all drugs target MPs, only highlighting how little we understand about drug-specific effects in the human body. To reduce this gap, researchers have attempted to predict structural features of MPs even before the first structure was experimentally elucidated. In this review, we present current computational methods to predict MP structure, starting with secondary structure prediction, prediction of trans-membrane spans, and topology. Even though these methods generate reliable predictions, challenges such as predicting kinks or precise beginnings and ends of secondary structure elements are still waiting to be addressed. We describe recent developments in the prediction of 3D structures of both α-helical MPs as well as β-barrels using comparative modeling techniques, de novo methods, and molecular dynamics (MD) simulations. The increase of MP structures has (1) facilitated comparative modeling due to availability of more and better templates, and (2) improved the statistics for knowledge-based scoring functions. Moreover, de novo methods have benefitted from the use of correlated mutations as restraints. Finally, we outline current advances that will likely shape the field in the forthcoming decade. PMID:25355688

‘Pd20Sn13’ revisited: crystal structure of Pd6.69Sn4.31

PubMed Central

Klein, Wilhelm; Jin, Hanpeng; Hlukhyy, Viktor; Fässler, Thomas F.

2015-01-01

The crystal structure of the title compound was previously reported with composition ‘Pd20Sn13’ [Sarah et al. (1981 ▸). Z. Metallkd, 72, 517–520]. For the original structure model, as determined from powder X-ray data, atomic coordinates from the isostructural compound Ni13Ga3Ge6 were transferred. The present structure determination, resulting in a composition Pd6.69Sn4.31, is based on single crystal X-ray data and includes anisotropic displacement parameters for all atoms as well as standard uncertainties for the atomic coordinates, leading to higher precision and accuracy for the structure model. Single crystals of the title compound were obtained via a solid-state reaction route, starting from the elements. The crystal structure can be derived from the AlB2 type of structure after removing one eighth of the atoms at the boron positions and shifting adjacent atoms in the same layer in the direction of the voids. One atomic site is partially occupied by both elements with a Pd:Sn ratio of 0.38 (3):0.62 (3). One Sn and three Pd atoms are located on special positions with site symmetry 2. (Wyckoff letter 3a and 3b). PMID:26279872

Starting apparatus for internal combustion engines

DOEpatents

Dyches, G.M.; Dudar, A.M.

1995-01-01

This report is a patent description for a system to start an internal combustion engine. Remote starting and starting by hearing impaired persons are addressed. The system monitors the amount of current being drawn by the starter motor to determine when the engine is started. When the engine is started the system automatically deactivates the starter motor. Five figures are included.

Local structure and structural rigidity of the green phosphor β -SiAlON:Eu 2+

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brgoch, J.; Gaultois, M. W.; Balasubramanian, M.

Eu2+ inserted in beta-Si3-xAlxOxN4-x is a material that shows exceptional promise as a green-emitting phosphor. Synchrotron X-ray and neutron scattering, in conjunction with first-principles calculations and Eu L-3 X-ray absorption measurements, yield a consistent picture of the composition, and the favorable position for Eu2+ substitution in the crystal structure. The Debye temperature Theta(D), which is a proxy for structural rigidity relating to effectiveness as a phosphor, is very high for the starting beta-Si3N4 framework and is determined to decrease only slightly for the small amounts of Al3+ and O2- co-substitution that are required for charge balance associated with Eu2+ insertion.more » (C) 2014 AIP Publishing LLC.« less

Correlation of rates of tritium migration through porous concrete

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fukada, S.; Katayama, K.; Takeishi, T.

In a nuclear facility when tritium leaks from a glovebox to room accidentally, an atmosphere detritiation system (ADS) starts operating, and HTO released is recovered by ADS. ADS starts when tritium activity in air becomes higher than its controlled level. Before ADS operates, the laboratory walls are the final enclosure facing tritium and are usually made of porous concrete coated with a hydrophobic paint. In the present study, previous data on the diffusivity and adsorption coefficient of concrete and paints are reviewed. Tritium penetrates and migrates into concrete by following 3 ways. First, gaseous HT or T{sub 2} easily penetratesmore » into porous concrete. Its diffusivity is almost equal to that of H{sub 2}. When a gaseous molecule diffuses through pores with a smaller diameter than a mean free path, its migration rate is described by the Knudsen diffusion formula. The second mechanism is H{sub 2}O vapor diffusion in pores. Concrete holds a lot of structural water. Therefore, H{sub 2}O or HTO vapor can diffuse inside concrete pores along with adsorption-desorption and isotopic exchange with structural water, which is the third mechanism. Literature shows that the diffusivity of HTO through the epoxy-resin paint is determined as D(HTO)=1.0*10{sup -16} m{sup 2}/s. We have used this data to set a model and we have applied it to estimate residual tritium in laboratory walls. We have considered 2 accidental cases and a normal case: first, ADS starts operating 1 hour after 100 Ci HTO is released in the room, secondly, ADS starts 24 hours after 100 Ci HTO release and thirdly, when the walls are exposed to HTO for 10 years of normal operation. It appears that the immediate start up of ADS is indispensable for safety.« less

Automated de novo phasing and model building of coiled-coil proteins.

PubMed

Rämisch, Sebastian; Lizatović, Robert; André, Ingemar

2015-03-01

Models generated by de novo structure prediction can be very useful starting points for molecular replacement for systems where suitable structural homologues cannot be readily identified. Protein-protein complexes and de novo-designed proteins are examples of systems that can be challenging to phase. In this study, the potential of de novo models of protein complexes for use as starting points for molecular replacement is investigated. The approach is demonstrated using homomeric coiled-coil proteins, which are excellent model systems for oligomeric systems. Despite the stereotypical fold of coiled coils, initial phase estimation can be difficult and many structures have to be solved with experimental phasing. A method was developed for automatic structure determination of homomeric coiled coils from X-ray diffraction data. In a benchmark set of 24 coiled coils, ranging from dimers to pentamers with resolutions down to 2.5 Å, 22 systems were automatically solved, 11 of which had previously been solved by experimental phasing. The generated models contained 71-103% of the residues present in the deposited structures, had the correct sequence and had free R values that deviated on average by 0.01 from those of the respective reference structures. The electron-density maps were of sufficient quality that only minor manual editing was necessary to produce final structures. The method, named CCsolve, combines methods for de novo structure prediction, initial phase estimation and automated model building into one pipeline. CCsolve is robust against errors in the initial models and can readily be modified to make use of alternative crystallographic software. The results demonstrate the feasibility of de novo phasing of protein-protein complexes, an approach that could also be employed for other small systems beyond coiled coils.

Transposon Tn10 contains two structural genes with opposite polarity between tetA and IS10R.

PubMed Central

Schollmeier, K; Hillen, W

1984-01-01

The nucleotide sequence of the central part of Tn10 has been determined from the rightmost HindIII site to IS10R. This sequence contains two open reading frames with opposite polarity. The in vivo transcription start points in this sequence have been determined by S1 mapping. These results define one minor and two major promoters. The transcription starts of the two major promoters are only 18 base pairs apart, and the transcripts show different polarity and overlap by 18 base pairs. The nucleotide sequence reveals two regions with palindromic symmetry which may serve as operators. Their possible involvement in the regulation of transcription of both genes is discussed. Taken together these results allow for a maximal coding capacity of 138 amino acids directed toward IS10R and 197 amino acids directed toward tetA. The possible function of these gene products is discussed. The accompanying article (Braus et al., J. Bacteriol. 160:504-509, 1984) presents evidence that these genes are expressed. Images PMID:6094471

Use of 13Cα Chemical-Shifts in Protein Structure Determination

PubMed Central

Vila, Jorge A.; Ripoll, Daniel R.; Scheraga, Harold A.

2008-01-01

A physics-based method, aimed at determining protein structures by using NOE-derived distances together with observed and computed 13C chemical shifts, is proposed. The approach makes use of 13Cα chemical shifts, computed at the density functional level of theory, to obtain torsional constraints for all backbone and side-chain torsional angles without making a priori use of the occupancy of any region of the Ramachandran map by the amino acid residues. The torsional constraints are not fixed but are changed dynamically in each step of the procedure, following an iterative self-consistent approach intended to identify a set of conformations for which the computed 13Cα chemical shifts match the experimental ones. A test is carried out on a 76-amino acid all-α-helical protein, namely the B. Subtilis acyl carrier protein. It is shown that, starting from randomly generated conformations, the final protein models are more accurate than an existing NMR-derived structure model of this protein, in terms of both the agreement between predicted and observed 13Cα chemical shifts and some stereochemical quality indicators, and of similar accuracy as one of the protein models solved at a high level of resolution. The results provide evidence that this methodology can be used not only for structure determination but also for additional protein structure refinement of NMR-derived models deposited in the Protein Data Bank. PMID:17516673

Charge-density analysis of a protein structure at subatomic resolution: the human aldose reductase case.

PubMed

Guillot, Benoît; Jelsch, Christian; Podjarny, Alberto; Lecomte, Claude

2008-05-01

The valence electron density of the protein human aldose reductase was analyzed at 0.66 angstroms resolution. The methodological developments in the software MoPro to adapt standard charge-density techniques from small molecules to macromolecular structures are described. The deformation electron density visible in initial residual Fourier difference maps was significantly enhanced after high-order refinement. The protein structure was refined after transfer of the experimental library multipolar atom model (ELMAM). The effects on the crystallographic statistics, on the atomic thermal displacement parameters and on the structure stereochemistry are analyzed. Constrained refinements of the transferred valence populations Pval and multipoles Plm were performed against the X-ray diffraction data on a selected substructure of the protein with low thermal motion. The resulting charge densities are of good quality, especially for chemical groups with many copies present in the polypeptide chain. To check the effect of the starting point on the result of the constrained multipolar refinement, the same charge-density refinement strategy was applied but using an initial neutral spherical atom model, i.e. without transfer from the ELMAM library. The best starting point for a protein multipolar refinement is the structure with the electron density transferred from the database. This can be assessed by the crystallographic statistical indices, including Rfree, and the quality of the static deformation electron-density maps, notably on the oxygen electron lone pairs. The analysis of the main-chain bond lengths suggests that stereochemical dictionaries would benefit from a revision based on recently determined unrestrained atomic resolution protein structures.

General overview on structure prediction of twilight-zone proteins.

PubMed

Khor, Bee Yin; Tye, Gee Jun; Lim, Theam Soon; Choong, Yee Siew

2015-09-04

Protein structure prediction from amino acid sequence has been one of the most challenging aspects in computational structural biology despite significant progress in recent years showed by critical assessment of protein structure prediction (CASP) experiments. When experimentally determined structures are unavailable, the predictive structures may serve as starting points to study a protein. If the target protein consists of homologous region, high-resolution (typically <1.5 Å) model can be built via comparative modelling. However, when confronted with low sequence similarity of the target protein (also known as twilight-zone protein, sequence identity with available templates is less than 30%), the protein structure prediction has to be initiated from scratch. Traditionally, twilight-zone proteins can be predicted via threading or ab initio method. Based on the current trend, combination of different methods brings an improved success in the prediction of twilight-zone proteins. In this mini review, the methods, progresses and challenges for the prediction of twilight-zone proteins were discussed.

Molecular dynamics of bacteriorhodopsin.

PubMed

Lupo, J A; Pachter, R

1997-02-01

A model of bacteriorhodopsin (bR), with a retinal chromophore attached, has been derived for a molecular dynamics simulation. A method for determining atomic coordinates of several ill-defined strands was developed using a structure prediction algorithm based on a sequential Kalman filter technique. The completed structure was minimized using the GROMOS force field. The structure was then heated to 293 K and run for 500 ps at constant temperature. A comparison with the energy-minimized structure showed a slow increase in the all-atom RMS deviation over the first 200 ps, leveling off to approximately 2.4 A relative to the starting structure. The final structure yielded a backbone-atom RMS deviation from the crystallographic structure of 2.8 A. The residue neighbors of the chromophore atoms were followed as a function of time. The set of persistent near-residue neighbors supports the theory that differences in pKa values control access to the Schiff base proton, rather than formation of a counterion complex.

Quantitative Understanding of SHAPE Mechanism from RNA Structure and Dynamics Analysis.

PubMed

Hurst, Travis; Xu, Xiaojun; Zhao, Peinan; Chen, Shi-Jie

2018-05-10

The selective 2'-hydroxyl acylation analyzed by primer extension (SHAPE) method probes RNA local structural and dynamic information at single nucleotide resolution. To gain quantitative insights into the relationship between nucleotide flexibility, RNA 3D structure, and SHAPE reactivity, we develop a 3D Structure-SHAPE Relationship model (3DSSR) to rebuild SHAPE profiles from 3D structures. The model starts from RNA structures and combines nucleotide interaction strength and conformational propensity, ligand (SHAPE reagent) accessibility, and base-pairing pattern through a composite function to quantify the correlation between SHAPE reactivity and nucleotide conformational stability. The 3DSSR model shows the relationship between SHAPE reactivity and RNA structure and energetics. Comparisons between the 3DSSR-predicted SHAPE profile and the experimental SHAPE data show correlation, suggesting that the extracted analytical function may have captured the key factors that determine the SHAPE reactivity profile. Furthermore, the theory offers an effective method to sieve RNA 3D models and exclude models that are incompatible with experimental SHAPE data.

An economic prediction of the finer resolution level wavelet coefficients in electronic structure calculations.

PubMed

Nagy, Szilvia; Pipek, János

2015-12-21

In wavelet based electronic structure calculations, introducing a new, finer resolution level is usually an expensive task, this is why often a two-level approximation is used with very fine starting resolution level. This process results in large matrices to calculate with and a large number of coefficients to be stored. In our previous work we have developed an adaptively refined solution scheme that determines the indices, where the refined basis functions are to be included, and later a method for predicting the next, finer resolution coefficients in a very economic way. In the present contribution, we would like to determine whether the method can be applied for predicting not only the first, but also the other, higher resolution level coefficients. Also the energy expectation values of the predicted wave functions are studied, as well as the scaling behaviour of the coefficients in the fine resolution limit.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Klesmith, Justin R.; Bacik, John -Paul; Michalczyk, Ryszard

Synthetic metabolic pathways often suffer from low specific productivity, and new methods that quickly assess pathway functionality for many thousands of variants are urgently needed. Here we present an approach that enables the rapid and parallel determination of sequence effects on flux for complete gene-encoding sequences. We show that this method can be used to determine the effects of over 8000 single point mutants of a pyrolysis oil catabolic pathway implanted in Escherichia coli. Experimental sequence-function data sets predicted whether fitness-enhancing mutations to the enzyme levoglucosan kinase resulted from enhanced catalytic efficiency or enzyme stability. A structure of one designmore » incorporating 38 mutations elucidated the structural basis of high fitness mutations. One design incorporating 15 beneficial mutations supported a 15-fold improvement in growth rate and greater than 24-fold improvement in enzyme activity relative to the starting pathway. Lastly, this technique can be extended to improve a wide variety of designed pathways.« less

Synthesis of novel 13α-18-norandrostane-ferrocene conjugates via homogeneous catalytic methods and their investigation on TRPV1 receptor activation.

PubMed

Szánti-Pintér, Eszter; Wouters, Johan; Gömöry, Ágnes; Sághy, Éva; Szőke, Éva; Helyes, Zsuzsanna; Kollár, László; Skoda-Földes, Rita

2015-12-01

13α-Steroid-ferrocene derivatives were synthesized via two reaction pathways starting from an unnatural 16-keto-18-nor-13α-steroid. The unnatural steroid was converted to ferrocene derivatives via copper-catalyzed azide-alkyne cycloaddition or palladium-catalyzed aminocarbonylation. 16-Azido- and 16-N-(prop-2-ynyl)-carboxamido-steroids were synthesized as starting materials for azide-alkyne cycloaddition with the appropriate ferrocene derivatives. Based on our earlier work, aminocarbonylation of 16-iodo-16-ene and 16-iodo-15-ene derivatives was studied with ferrocenylmethylamine. The new products were obtained in moderate to good yields and were characterized by (1)H and (13)C NMR, IR and MS. The solid state structure of the starting material 13α-18-norandrostan-16-one and two carboxamide products were determined by X-ray crystallography. Evidences were provided that the N-propargyl-carboxamide compound as well as its ferrocenylmethyltriazole derivative are able to decrease the activation of TRPV1 receptor on TRG neurons. Copyright © 2015 Elsevier Inc. All rights reserved.

Wind-tunnel blockage and actuation systems test of a two-dimensional scramjet inlet unstart model at Mach 6

NASA Technical Reports Server (NTRS)

Holland, Scott D.

1994-01-01

The present study examines the wind-tunnel blockage and actuation systems effectiveness in starting and forcibly unstarting a two-dimensional scramjet inlet in the NASA Langley 20-Inch Mach 6 Tunnel. The intent of the overall test program is to study (both experimentally and computationally) the dynamics of the inlet unstart; however, prior to the design and fabrication of an expensive, instrumented wind-tunnel model, it was deemed necessary first to examine potential wind-tunnel blockage issues related to model sizing and to examine the adequacy of the actuation systems in accomplishing the start and unstart. The model is equipped with both a moveable cowl and aft plug. Windows in the inlet sidewalls allow limited optical access to the internal shock structure; schlieren video was used to identify inlet start and unstart. A chronology of each actuation sequence is provided in tabular form along with still frames from the schlieren video. A pitot probe monitored the freestream conditions throughout the start/unstart process to determine if there was a blockage effect due to the model start or unstart. Because the purpose of this report is to make the phase I (blockage and actuation systems) data rapidly available to the community, the data is presented largely without analysis of the internal shock interactions or the unstart process. This series of tests indicated that the model was appropriately sized for this facility and identified operability limits required first to allow the inlet to start and second to force the unstart.

Hydrological Controls on Floodplain Forest Phenology Assessed using Remotely Sensed Vegetation Indices

NASA Astrophysics Data System (ADS)

Lemon, M. G.; Keim, R.

2017-12-01

Although specific controls are not well understood, the phenology of temperate forests is generally thought to be controlled by photoperiod and temperature, although recent research suggests that soil moisture may also be important. The phenological controls of forested wetlands have not been thoroughly studied, and may be more controlled by site hydrology than other forests. For this study, remotely sensed vegetation indices were used to investigate hydrological controls on start-of-season timing, growing season length, and end-of-season timing at five floodplains in Louisiana, Arkansas, and Texas. A simple spring green-up model was used to determine the null spring start of season time for each site as a function of land surface temperature and photoperiod, or two remotely sensed indices: MODIS phenology data product and the MODIS Nadir Bidirectional Reflectance Distribution Function-Adjusted Reflectance (NBAR) product. Preliminary results indicate that topographically lower areas within the floodplain with higher flood frequency experience later start-of-season timing. In addition, start-of-season is delayed in wet years relative to predicted timing based solely on temperature and photoperiod. The consequences for these controls unclear, but results suggest hydrological controls on floodplain ecosystem structure and carbon budgets are likely at least partially expressed by variations in growing season length.

Performance of building materials under load stresses: the case of Arroyo Meaques Bridge in Madrid, Spain

NASA Astrophysics Data System (ADS)

Mencías, David; Gomez-Heras, Miguel; Lopez-Gonzalez, Laura

2015-04-01

In most masonry structures analyzed by limit state models, it is not possible to determine where thrust lines are located or stress fields are defined. This is because very small modifications of the geometry can modify considerably a stress situation. Moreover, structural safety of this kind of construction is mainly established by equilibrium, and structural analysis is based on this premise. However, from the point of view of a stress model, the thrust line can be approximately positioned (either graphically or by analytical methods) only from a geometrical description and material properties and, therefore, determine the amount of stresses that masonry undergoes. This research tries to provide the relationship between geometry and thrust line analysis, applied to the 17th century Arroyo Meaques Bridge. This is a brick and stone bridge, located at the southwest edge of Casa de Campo in Madrid (Spain) and it actually sets up the limit of the municipality of Madrid. The bridge was designed by architect Francesco Sabatini as a part of a set of improvements of Madrid city center. Starting from a geometrical surveying and photogrammetric restitution, a 3-dimension CAD model is performed, in which all geometrical conditions are collected. At the same time, elastic properties, compactness and strength of bricks were determined by means of non-destructive techniques, such as Schmidt hammer and ultrasound pulse velocity. All this information is uploaded to a GIS and 2D maps are generated. Brick physical properties were compared to previously done thrust line analysis to understand the relationship between maximum stresses and brick performance. This technique may be a starting point for more specific analysis, once possible failure mechanisms are identified and can be a very simple method to identify how it can affect any geometrical changes. Research funded by Geomateriales 2 S2013/MIT-2914, CEI Moncloa (UPM, UCM, CSIC) through a PICATA contract and the foundation Juanelo Turriano through a doctoral fellowship.

Structured Free-Play to Reduce Disruptive Activity Changes in a Head Start Classroom.

ERIC Educational Resources Information Center

Stollar, Stephanie A.; And Others

1994-01-01

Developed intervention to decrease number of inappropriate activity changes in Head Start classroom. Measurement of rate of activity changes was taken for two target children and comparison children. Intervention was able to reduce inappropriate activity changes by adding relatively unobtrusive classroom structure to activities. (Author/NB)

NW transverse fault system in Southern Bogota, Colombia: New seismologic and structural evidences derived from focal mechanisms and stress field determination

NASA Astrophysics Data System (ADS)

Angel Amaya, J.; Fierro Morales, J.; Ordoñez Potes, M.; Blanco, M.

2012-12-01

We present new seismological, morphotectonic and structural data of the Southern Bogota area. The goals of the study were to characterize the NW transverse fault system and to evaluate its effect on seismic wave's generation and propagation. The data set included epicenters of the RSNC (Red Sismologica Nacional de Colombia) catalog over the period 1993-2012, historical description of seismic events (period 1644-1921), structural field data (scale 1:100000) and remote sensors interpretation. The methodology included the structural analysis of over 476 faults having a known sense of offset by using a least squares iterative inversion outlined by Angelier (1984) to determinate the mean deviatoric principal stress tensor. Preliminary conclusions showed that both propagation medium and direction are determined by the structural and mechanic conditions of the Southern Bogota Shear Zone (SBSZ) defined by Fierro & Angel, (2008) as a NW-SE oblique-slip fault zone within sinistral and normal regimes. Based on both data sources (focal mechanism and field structural data) we attempted to reconstruct the stress field starting with a strike slip faulting stress regime (S2 vertical), the solution yielded a ENE-WSW orientation for horizontal principal stress (S1). It is hypothesized that the NW oblique-slip fault zone may generate and/or propagate seismic waves, as a local source, implying local hazard to Bogota the capital city of Colombia with over 8 million habitants.

Neurorestoration induced by the HDAC inhibitor sodium valproate in the lactacystin model of Parkinson’s is associated with histone acetylation and up-regulation of neurotrophic factors

PubMed Central

Harrison, Ian F; Crum, William R; Vernon, Anthony C; Dexter, David T

2015-01-01

Background and Purpose Histone hypoacetylation is associated with Parkinson's disease (PD), due possibly to an imbalance in the activities of enzymes responsible for histone (de)acetylation; correction of which may be neuroprotective/neurorestorative. This hypothesis was tested using the anti-epileptic drug sodium valproate, a known histone deacetylase inhibitor (HDACI), utilizing a delayed-start study design in the lactacystin rat model of PD. Experimental Approach The irreversible proteasome inhibitor lactacystin was unilaterally injected into the substantia nigra of Sprague–Dawley rats that subsequently received valproate for 28 days starting 7 days after lactacystin lesioning. Longitudinal motor behavioural testing, structural MRI and post-mortem assessment of nigrostriatal integrity were used to track changes in this model of PD and quantify neuroprotection/restoration. Subsequent cellular and molecular analyses were performed to elucidate the mechanisms underlying valproate's effects. Key Results Despite producing a distinct pattern of structural re-modelling in the healthy and lactacystin-lesioned brain, delayed-start valproate administration induced dose-dependent neuroprotection/restoration against lactacystin neurotoxicity, characterized by motor deficit alleviation, attenuation of morphological brain changes and restoration of dopaminergic neurons in the substantia nigra. Molecular analyses revealed that valproate alleviated lactacystin-induced histone hypoacetylation and induced up-regulation of brain neurotrophic/neuroprotective factors. Conclusions and Implications The histone acetylation and up-regulation of neurotrophic/neuroprotective factors associated with valproate treatment culminate in a neuroprotective and neurorestorative phenotype in this animal model of PD. As valproate induced structural re-modelling of the brain, further research is required to determine whether valproate represents a viable candidate for disease treatment; however, the results suggest that HDACIs could hold potential as disease-modifying agents in PD. PMID:26040297

Determinants of Fruit and Vegetable Availability in Hispanic Head Start Families with Preschool-aged Children Living in an Urban Midwestern Area

ERIC Educational Resources Information Center

Shriver, Lenka H.; Hildebrand, Deana; Austin, Heidi

2010-01-01

Objective: Determine relationships between self-efficacy, decisional balance, and processes of change and Stages of Change (SOC) related to fruit and vegetable (FV) availability among Hispanic Head Start parents. Design: A 2-phase descriptive study with mixed methodology. Setting: Two Head Start sites in a city in the midwestern United States.…

Ethical considerations for a better collaboration between architects and structural engineers: design of buildings with reinforced concrete frame systems in earthquake zones.

PubMed

Hurol, Yonca

2014-06-01

Architects design building structures, although structural design is the profession of structural engineers. Thus, it is better for architects and structural engineers to collaborate starting from the initial phases of the architectural design. However, this is not very common because of the contradictory design processes and value systems held within the two professions. This article provides a platform upon which architects and structural engineers can resolve the value conflicts between them by analysing phases of the structural design of reinforced concrete frame systems in architecture, the criteria of the structural design for each phase and determining the conflicting values for each criterion. The results shown in the article demonstrate that the architectural design of structures is a complex process, which is based on contradictory values and value systems. Finally, the article suggests to architects and structural engineers to use Value Sensitive Design and to choose an appropriate team leader in order to resolve the unethical conflict between them and to avoid any unreasonable decision making.

A structured management approach to implementation of health promotion interventions in Head Start.

PubMed

Herman, Ariella; Nelson, Bergen B; Teutsch, Carol; Chung, Paul J

2013-09-12

Improving the health and health literacy of low-income families is a national public health priority in the United States. The federal Head Start program provides a national infrastructure for implementation of health promotion interventions for young children and their families. The Health Care Institute (HCI) at the Anderson School of Management at the University of California, Los Angeles, developed a structured approach to health promotion training for Head Start grantees using business management principles. This article describes the HCI approach and provides examples of implemented programs and selected outcomes, including knowledge and behavior changes among Head Start staff and families. This prevention-focused training platform has reached 60,000 Head Start families in the United States since its inception in 2001. HCI has demonstrated consistent outcomes in diverse settings and cultures, suggesting both scalability and sustainability.

Crystal Structure of Oligomeric β1-Adrenergic G Protein- Coupled Receptors in Ligand-Free Basal State

PubMed Central

Huang, Jianyun; Chen, Shuai; Zhang, J. Jillian; Huang, Xin-Yun

2013-01-01

G protein-coupled receptors (GPCRs) mediate transmembrane signaling. Before ligand binding, GPCRs exist in a basal state. Crystal structures of several GPCRs bound with antagonists or agonists have been solved. However, the crystal structure of the ligand-free basal state of a GPCR, the starting point of GPCR activation and function, has not been determined. Here we report the X-ray crystal structure of the first ligand-free basal state of a GPCR in a lipid membrane-like environment. Oligomeric turkey β1-adrenergic receptors display two alternating dimer interfaces. One interface involves the transmembrane domain (TM) 1, TM2, the C-terminal H8, and the extracellular loop 1. The other interface engages residues from TM4, TM5, the intracellular loop 2 and the extracellular loop 2. Structural comparisons show that this ligand-free state is in an inactive conformation. This provides the structural information regarding GPCR dimerization and oligomerization. PMID:23435379

High-resolution Single Particle Analysis from Electron Cryo-microscopy Images Using SPHIRE

PubMed Central

Moriya, Toshio; Saur, Michael; Stabrin, Markus; Merino, Felipe; Voicu, Horatiu; Huang, Zhong; Penczek, Pawel A.; Raunser, Stefan; Gatsogiannis, Christos

2017-01-01

SPHIRE (SPARX for High-Resolution Electron Microscopy) is a novel open-source, user-friendly software suite for the semi-automated processing of single particle electron cryo-microscopy (cryo-EM) data. The protocol presented here describes in detail how to obtain a near-atomic resolution structure starting from cryo-EM micrograph movies by guiding users through all steps of the single particle structure determination pipeline. These steps are controlled from the new SPHIRE graphical user interface and require minimum user intervention. Using this protocol, a 3.5 Å structure of TcdA1, a Tc toxin complex from Photorhabdus luminescens, was derived from only 9500 single particles. This streamlined approach will help novice users without extensive processing experience and a priori structural information, to obtain noise-free and unbiased atomic models of their purified macromolecular complexes in their native state. PMID:28570515

Local structure and structural rigidity of the green phosphor β-SiAlON:Eu{sup 2+}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brgoch, J., E-mail: jbrgoch@uh.edu; Gaultois, M. W., E-mail: mgaultois@mrl.ucsb.edu; Seshadri, R.

Eu{sup 2+} inserted in β-Si{sub 3−x}Al{sub x}O{sub x}N{sub 4−x} is a material that shows exceptional promise as a green-emitting phosphor. Synchrotron X-ray and neutron scattering, in conjunction with first-principles calculations and Eu L{sub 3} X-ray absorption measurements, yield a consistent picture of the composition, and the favorable position for Eu{sup 2+} substitution in the crystal structure. The Debye temperature Θ{sub D}, which is a proxy for structural rigidity relating to effectiveness as a phosphor, is very high for the starting β-Si{sub 3}N{sub 4} framework and is determined to decrease only slightly for the small amounts of Al{sup 3+} and O{supmore » 2−} co-substitution that are required for charge balance associated with Eu{sup 2+} insertion.« less

Home Start Followup Study: A Study of Long-Term Impact of Home Start on Program Participants. Final Report.

ERIC Educational Resources Information Center

Bache, William; And Others

This Home Start followup study was designed to determine the long-term impact of Home Start on program participants in sixteen states within the USA. Home Start was a three-year demonstration program which provided Head Start-type comprehensive services to young children (3- to 5-year-olds) and their families in their homes. In Chapter 1…

Automatic derivation of natural and artificial lineaments from ALS point clouds in floodplains

NASA Astrophysics Data System (ADS)

Mandlburger, G.; Briese, C.

2009-04-01

Water flow is one of the most important driving forces in geomorphology and river systems have ever since formed our landscapes. With increasing urbanisation fertile flood plains were more and more cultivated and the defence of valuable settlement areas by dikes and dams became an important issue. Today, we are dealing with landscapes built up by natural as well as man-made artificial forces. In either case the general shape of the terrain can be portrayed by lineaments representing discontinuities of the terrain slope. Our contribution, therefore, presents an automatic method for delineating natural and artificial structure lines based on randomly distributed point data with high density of more than one point/m2. Preferably, the last echoes of airborne laser scanning (ALS) point clouds are used, since the laser signal is able to penetrate vegetation through small gaps in the foliage. Alternatively, point clouds from (multi) image matching can be employed, but poor ground point coverage in vegetated areas is often the limiting factor. Our approach is divided into three main steps: First, potential 2D start segments are detected by analyzing the surface curvature in the vicinity of each data point, second, the detailed 3D progression of each structure line is modelled patch-wise by intersecting surface pairs (e.g. planar patch pairs) based on the detected start segments and by performing line growing and, finally, post-processing like line cleaning, smoothing and networking is carried out in a last step. For the initial detection of start segments a best fitting two dimensional polynomial surface (quadric) is computed in each data point based on a set of neighbouring points, from which the minimum and maximum curvature is derived. Patches showing high maximum and low minimum curvatures indicate linear discontinuities in the surface slope and serve as start segments for the subsequent 3D modelling. Based on the 2D location and orientation of the start segments, surface patches can be identified as to the left or the right of the structure line. For each patch pair the intersection line is determined by least squares adjustment. The stochastic model considers the planimetric accuracy of the start segments, and the vertical measurement errors in the data points. A robust estimation approach is embedded in the patch adjustment for elimination of off-terrain ALS last echo points. Starting from an initial patch pair, structure line modelling is continued in forward and backward direction as long as certain thresholds (e.g. minimum surface intersection angles) are fulfilled. In the final post-processing step the resulting line set is cleaned by connecting corresponding line parts, by removing short line strings of minor relevance, and by thinning the resulting line set with respect to a certain approximation tolerance in order to reduce the amount of line data. Thus, interactive human verification and editing is limited to a minimum. In a real-world example structure lines were computed for a section of the river Main (ALS, last echoes, 4 points/m2) demonstrating the high potential of the proposed method with respect to accuracy and completeness. Terrestrial control measurements have confirmed the high accuracy expectations both in planimetry (<0.4m) and height (<0.2m).

THE SOURCE STRUCTURE OF 0642+449 DETECTED FROM THE CONT14 OBSERVATIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Ming H.; Wang, Guang L.; Heinkelmann, Robert

2016-11-01

The CONT14 campaign with state-of-the-art very long baseline interferometry (VLBI) data has observed the source 0642+449 with about 1000 observables each day during a continuous observing period of 15 days, providing tens of thousands of closure delays—the sum of the delays around a closed loop of baselines. The closure delay is independent of the instrumental and propagation delays and provides valuable additional information about the source structure. We demonstrate the use of this new “observable” for the determination of the structure in the radio source 0642+449. This source, as one of the defining sources in the second realization of themore » International Celestial Reference Frame, is found to have two point-like components with a relative position offset of −426 microarcseconds ( μ as) in R.A. and −66 μ as in decl. The two components are almost equally bright, with a flux-density ratio of 0.92. The standard deviation of closure delays for source 0642+449 was reduced from 139 to 90 ps by using this two-component model. Closure delays larger than 1 ns are found to be related to the source structure, demonstrating that structure effects for a source with this simple structure could be up to tens of nanoseconds. The method described in this paper does not rely on a priori source structure information, such as knowledge of source structure determined from direct (Fourier) imaging of the same observations or observations at other epochs. We anticipate our study to be a starting point for more effective determination of the structure effect in VLBI observations.« less

Iterative projection algorithms for ab initio phasing in virus crystallography.

PubMed

Lo, Victor L; Kingston, Richard L; Millane, Rick P

2016-12-01

Iterative projection algorithms are proposed as a tool for ab initio phasing in virus crystallography. The good global convergence properties of these algorithms, coupled with the spherical shape and high structural redundancy of icosahedral viruses, allows high resolution phases to be determined with no initial phase information. This approach is demonstrated by determining the electron density of a virus crystal with 5-fold non-crystallographic symmetry, starting with only a spherical shell envelope. The electron density obtained is sufficiently accurate for model building. The results indicate that iterative projection algorithms should be routinely applicable in virus crystallography, without the need for ancillary phase information. Copyright © 2016 Elsevier Inc. All rights reserved.

Interaction between the PH and START domains of ceramide transfer protein competes with phosphatidylinositol 4-phosphate binding by the PH domain

DOE Office of Scientific and Technical Information (OSTI.GOV)

Prashek, Jennifer; Bouyain, Samuel; Fu, Mingui

De novo synthesis of the sphingolipid sphingomyelin requires non-vesicular transport of ceramide from the endoplasmic reticulum to the Golgi by the multidomain protein ceramide transfer protein (CERT). CERT's N-terminal pleckstrin homology (PH) domain targets it to the Golgi by binding to phosphatidylinositol 4-phosphate (PtdIns(4)P) in the Golgi membrane, whereas its C-terminal StAR-related lipid transfer domain (START) carries out ceramide transfer. Hyperphosphorylation of a serine-rich motif immediately after the PH domain decreases both PtdIns(4)P binding and ceramide transfer by CERT. This down-regulation requires both the PH and START domains, suggesting a possible inhibitory interaction between the two domains. In this studymore » we show that isolated PH and START domains interact with each other. The crystal structure of a PH–START complex revealed that the START domain binds to the PH domain at the same site for PtdIns(4)P-binding, suggesting that the START domain competes with PtdIns(4)P for association with the PH domain. We further report that mutations disrupting the PH–START interaction increase both PtdIns(4)P-binding affinity and ceramide transfer activity of a CERT-serine–rich phosphorylation mimic. We also found that these mutations increase the Golgi localization of CERT inside the cell, consistent with enhanced PtdIns(4)P binding of the mutant. Collectively, our structural, biochemical, and cellular investigations provide important structural insight into the regulation of CERT function and localization.« less

Towards computational improvement of DNA database indexing and short DNA query searching.

PubMed

Stojanov, Done; Koceski, Sašo; Mileva, Aleksandra; Koceska, Nataša; Bande, Cveta Martinovska

2014-09-03

In order to facilitate and speed up the search of massive DNA databases, the database is indexed at the beginning, employing a mapping function. By searching through the indexed data structure, exact query hits can be identified. If the database is searched against an annotated DNA query, such as a known promoter consensus sequence, then the starting locations and the number of potential genes can be determined. This is particularly relevant if unannotated DNA sequences have to be functionally annotated. However, indexing a massive DNA database and searching an indexed data structure with millions of entries is a time-demanding process. In this paper, we propose a fast DNA database indexing and searching approach, identifying all query hits in the database, without having to examine all entries in the indexed data structure, limiting the maximum length of a query that can be searched against the database. By applying the proposed indexing equation, the whole human genome could be indexed in 10 hours on a personal computer, under the assumption that there is enough RAM to store the indexed data structure. Analysing the methodology proposed by Reneker, we observed that hits at starting positions [Formula: see text] are not reported, if the database is searched against a query shorter than [Formula: see text] nucleotides, such that [Formula: see text] is the length of the DNA database words being mapped and [Formula: see text] is the length of the query. A solution of this drawback is also presented.

A fragmentation and reassembly method for ab initio phasing.

PubMed

Shrestha, Rojan; Zhang, Kam Y J

2015-02-01

Ab initio phasing with de novo models has become a viable approach for structural solution from protein crystallographic diffraction data. This approach takes advantage of the known protein sequence information, predicts de novo models and uses them for structure determination by molecular replacement. However, even the current state-of-the-art de novo modelling method has a limit as to the accuracy of the model predicted, which is sometimes insufficient to be used as a template for successful molecular replacement. A fragment-assembly phasing method has been developed that starts from an ensemble of low-accuracy de novo models, disassembles them into fragments, places them independently in the crystallographic unit cell by molecular replacement and then reassembles them into a whole structure that can provide sufficient phase information to enable complete structure determination by automated model building. Tests on ten protein targets showed that the method could solve structures for eight of these targets, although the predicted de novo models cannot be used as templates for successful molecular replacement since the best model for each target is on average more than 4.0 Å away from the native structure. The method has extended the applicability of the ab initio phasing by de novo models approach. The method can be used to solve structures when the best de novo models are still of low accuracy.

The Alzheimer’s Disease Neuroimaging Initiative: Progress report and future plans

PubMed Central

Weiner, Michael W.; Aisen, Paul S.; Jack, Clifford R.; Jagust, William J.; Trojanowski, John Q.; Shaw, Leslie; Saykin, Andrew J.; Morris, John C.; Cairns, Nigel; Beckett, Laurel A.; Toga, Arthur; Green, Robert; Walter, Sarah; Soares, Holly; Snyder, Peter; Siemers, Eric; Potter, William; Cole, Patricia E.; Schmidt, Mark

2010-01-01

The Alzheimer’s Disease Neuroimaging Initiative (ADNI) beginning in October 2004, is a 6-year re-search project that studies changes of cognition, function, brain structure and function, and biomarkers in elderly controls, subjects with mild cognitive impairment, and subjects with Alzheimer’s disease (AD). A major goal is to determine and validate MRI, PET images, and cerebrospinal fluid (CSF)/blood biomarkers as predictors and outcomes for use in clinical trials of AD treatments. Structural MRI, FDG PET, C-11 Pittsburgh compound B (PIB) PET, CSF measurements of amyloid β (Aβ) and species of tau, with clinical/cognitive measurements were performed on elderly controls, subjects with mild cognitive impairment, and subjects with AD. Structural MRI shows high rates of brain atrophy, and has high statistical power for determining treatment effects. FDG PET, C-11 Pittsburgh compound B PET, and CSF measurements of Aβ and tau were significant predictors of cognitive decline and brain atrophy. All data are available at UCLA/LONI/ADNI, without embargo. ADNI-like projects started in Australia, Europe, Japan, and Korea. ADNI provides significant new information concerning the progression of AD. PMID:20451868

The New Schools Handbook: Strategic Advice for Successful School Start-Up in Partnership with School District Officials, Staff and Community Members.

ERIC Educational Resources Information Center

Lake, Robin; Winger, Abigail; Petty, Jeff

This guide provides an overview of the school development process. It is intended for anyone starting a new school, whether it be a public, private, or charter school, but focuses on starting a school within the traditional school-district structure. Section 1, "Getting Started," discusses identifying the basis of legal authority; building a…

A Structured Management Approach to Implementation of Health Promotion Interventions in Head Start

PubMed Central

Herman, Ariella; Teutsch, Carol; Chung, Paul J.

2013-01-01

Improving the health and health literacy of low-income families is a national public health priority in the United States. The federal Head Start program provides a national infrastructure for implementation of health promotion interventions for young children and their families. The Health Care Institute (HCI) at the Anderson School of Management at the University of California, Los Angeles, developed a structured approach to health promotion training for Head Start grantees using business management principles. This article describes the HCI approach and provides examples of implemented programs and selected outcomes, including knowledge and behavior changes among Head Start staff and families. This prevention-focused training platform has reached 60,000 Head Start families in the United States since its inception in 2001. HCI has demonstrated consistent outcomes in diverse settings and cultures, suggesting both scalability and sustainability. PMID:24028835

Ethnic Variation in the Association between Family Structures and Practices on Child Outcomes at 36 Months: Results from Early Head Start

ERIC Educational Resources Information Center

Iruka, Iheoma U.

2009-01-01

Research Findings: This study analyzed data from the Early Head Start Research and Evaluation Study (EHSRES) to examine whether the association between family structural characteristics (maternal education, number of parents, employment status, and number of children), parenting practices (sensitive and negative parenting, cognitively stimulating…

Application of DEN refinement and automated model building to a difficult case of molecular-replacement phasing: the structure of a putative succinyl-diaminopimelate desuccinylase from Corynebacterium glutamicum.

PubMed

Brunger, Axel T; Das, Debanu; Deacon, Ashley M; Grant, Joanna; Terwilliger, Thomas C; Read, Randy J; Adams, Paul D; Levitt, Michael; Schröder, Gunnar F

2012-04-01

Phasing by molecular replacement remains difficult for targets that are far from the search model or in situations where the crystal diffracts only weakly or to low resolution. Here, the process of determining and refining the structure of Cgl1109, a putative succinyl-diaminopimelate desuccinylase from Corynebacterium glutamicum, at ∼3 Å resolution is described using a combination of homology modeling with MODELLER, molecular-replacement phasing with Phaser, deformable elastic network (DEN) refinement and automated model building using AutoBuild in a semi-automated fashion, followed by final refinement cycles with phenix.refine and Coot. This difficult molecular-replacement case illustrates the power of including DEN restraints derived from a starting model to guide the movements of the model during refinement. The resulting improved model phases provide better starting points for automated model building and produce more significant difference peaks in anomalous difference Fourier maps to locate anomalous scatterers than does standard refinement. This example also illustrates a current limitation of automated procedures that require manual adjustment of local sequence misalignments between the homology model and the target sequence.

Application of DEN refinement and automated model building to a difficult case of molecular-replacement phasing: the structure of a putative succinyl-diaminopimelate desuccinylase from Corynebacterium glutamicum

PubMed Central

Brunger, Axel T.; Das, Debanu; Deacon, Ashley M.; Grant, Joanna; Terwilliger, Thomas C.; Read, Randy J.; Adams, Paul D.; Levitt, Michael; Schröder, Gunnar F.

2012-01-01

Phasing by molecular replacement remains difficult for targets that are far from the search model or in situations where the crystal diffracts only weakly or to low resolution. Here, the process of determining and refining the structure of Cgl1109, a putative succinyl-diaminopimelate desuccinylase from Corynebacterium glutamicum, at ∼3 Å resolution is described using a combination of homology modeling with MODELLER, molecular-replacement phasing with Phaser, deformable elastic network (DEN) refinement and automated model building using AutoBuild in a semi-automated fashion, followed by final refinement cycles with phenix.refine and Coot. This difficult molecular-replacement case illustrates the power of including DEN restraints derived from a starting model to guide the movements of the model during refinement. The resulting improved model phases provide better starting points for automated model building and produce more significant difference peaks in anomalous difference Fourier maps to locate anomalous scatterers than does standard refinement. This example also illustrates a current limitation of automated procedures that require manual adjustment of local sequence misalignments between the homology model and the target sequence. PMID:22505259

Development of a Multilevel Optimization Approach to the Design of Modern Engineering Systems. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Barthelemy, J. F. M.

1983-01-01

A general algorithm is proposed which carries out the design process iteratively, starting at the top of the hierarchy and proceeding downward. Each subproblem is optimized separately for fixed controls from higher level subproblems. An optimum sensitivity analysis is then performed which determines the sensitivity of the subproblem design to changes in higher level subproblem controls. The resulting sensitivity derivatives are used to construct constraints which force the controlling subproblems into chosing their own designs so as to improve the lower levels subproblem designs while satisfying their own constraints. The applicability of the proposed algorithm is demonstrated by devising a four-level hierarchy to perform the simultaneous aerodynamic and structural design of a high-performance sailplane wing for maximum cross-country speed. Finally, the concepts discussed are applied to the two-level minimum weight structural design of the sailplane wing. The numerical experiments show that discontinuities in the sensitivity derivatives may delay convergence, but that the algorithm is robust enough to overcome these discontinuities and produce low-weight feasible designs, regardless of whether the optimization is started from the feasible space or the infeasible one.

M ssbauer spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hermann, Raphael P

2017-01-01

This most comprehensive and unrivaled compendium in the field provides an up-to-date account of the chemistry of solids, nanoparticles and hybrid materials. Following a valuable introductory chapter reviewing important synthesis techniques, the handbook presents a series of contributions by about 150 international leading experts -- the "Who's Who" of solid state science. Clearly structured, in six volumes it collates the knowledge available on solid state chemistry, starting from the synthesis, and modern methods of structure determination. Understanding and measuring the physical properties of bulk solids and the theoretical basis of modern computational treatments of solids are given ample space, asmore » are such modern trends as nanoparticles, surface properties and heterogeneous catalysis. Emphasis is placed throughout not only on the design and structure of solids but also on practical applications of these novel materials in real chemical situations.« less

Pressure-induced Td to 1T' structural phase transition in WTe 2

DOE PAGES

Zhou, Yonghui; Chen, Xuliang; Li, Nana; ...

2016-07-01

WTe 2 is provoking immense interest owing to its extraordinary properties, such as large positive magnetoresistance, pressure-driven superconductivity and possible type-II Weyl semimetal state. Here we report results of high-pressure synchrotron X-ray diffraction (XRD), Raman and electrical transport measurements on WTe 2. Both the XRD and Raman results reveal a structural transition upon compression, starting at 6.0 GPa and completing above 15.5 GPa. We have determined that the high-pressure lattice symmetry is monoclinic 1T' with space group of P21/m. This transition is related to a lateral sliding of adjacent Te-W-Te layers and results in a collapse of the unit cellmore » volume by ~20.5%. The structural transition also casts a pressure range with the broadened superconducting transition, where the zero resistance disappears.« less

Potentially inappropriate prescribing according to STOPP and START and adverse outcomes in community‐dwelling older people: a prospective cohort study

PubMed Central

Bennett, Kathleen; Cahir, Caitriona; Kenny, Rose Anne; Fahey, Tom

2016-01-01

Aims This study aims to determine if potentially inappropriate prescribing (PIP) is associated with increased healthcare utilization, functional decline and reduced quality of life (QoL) in a community‐dwelling older cohort. Method This prospective cohort study included participants aged ≥65 years from The Irish Longitudinal Study on Ageing (TILDA) with linked administrative pharmacy claims data who were followed up after 2 years. PIP was defined by the Screening Tool for Older Persons Prescriptions (STOPP) and Screening Tool to Alert doctors to Right Treatment (START). The association with number of emergency department (ED) visits and GP visits reported over 12 months was analyzed using multivariate negative binomial regression adjusting for confounders. Marginal structural models investigated the presence of time‐dependent confounding. Results Of participants followed up (n = 1753), PIP was detected in 57% by STOPP and 41.8% by START, 21.7% reported an ED visit and 96.1% visited a GP (median 4, IQR 2.5–6). Those with any STOPP criterion had higher rates of ED visits (adjusted incident rate ratio (IRR) 1.30, 95% confidence interval (CI) 1.02, 1.66) and GP visits (IRR 1.15, 95%CI 1.06, 1.24). Patients with two or more START criteria had significantly more ED visits (IRR 1.45, 95%CI 1.03, 2.04) and GP visits (IRR 1.13, 95%CI 1.01, 1.27) than people with no criteria. Adjusting for time‐dependent confounding did not affect the findings. Conclusions Both STOPP and START were independently associated with increased healthcare utilization and START was also related to functional decline and QoL. Optimizing prescribing to reduce PIP may provide an improvement in patient outcomes. PMID:27136457

Structural modeling of the AhR:ARNT complex in the bHLH-PASA-PASB region elucidates the key determinants of dimerization.

PubMed

Corrada, Dario; Denison, Michael S; Bonati, Laura

2017-05-02

Elucidation of the dimerization process of the aryl hydrocarbon receptor (AhR) with the AhR nuclear translocator (ARNT) is crucial for understanding the mechanisms underlying the functional activity of AhR, including mediation of the toxicity of environmental contaminants. In this work, for the first time a structural model of the AhR:ARNT dimer encompassing the entire bHLH-PASA-PASB domain region is proposed. It is developed by using a template-based modeling approach, relying on the recently available crystallographic structures of two dimers of homologous systems in the bHLH-PAS family of proteins: the CLOCK:BMAL1 and the HIF2α:ARNT heterodimers. The structural and energetic characteristics of the modeled AhR:ARNT protein-protein interface are determined by evaluating the variations in solvent accessible surface area, the total binding free energy and the per-residue free energy contributions obtained by the MM-GBSA method and the Energy Decomposition Analysis. The analyses of the intricate network of inter-domain interactions at the dimerization interfaces provide insights into the key determinants of dimerization. These are confirmed by comparison of the computational findings with the available experimental mutagenesis and functional analysis data. The results presented here on the AhR:ARNT dimer structure and interactions provide a framework to start analyzing the mechanism of AhR transformation into its functional DNA binding form.

Novel interpretation of the mean structure of feroxyhyte

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sestu, Matteo, E-mail: msestu@unica.it; Carta, Daniela; Casula, Maria F.

2015-05-15

The structure of the iron oxyhydroxide called feroxyhyte (δ-FeOOH), which shows an elusive X-ray powder diffraction pattern, has been represented so far using models describing a mean structure based on the crystalline network of the iron(III) oxide hematite (α-Fe{sub 2}O{sub 3}). In this paper, a novel description of the mean structure of feroxyhyte is presented, which is based on the structure of the thermodynamically stable iron oxyhydroxide goethite. Starting from different local arrangements present in the goethite network, a mean structural model is determined which shows an X-ray powder diffraction pattern almost coincident with previous studies. This outcome enables tomore » integrate the structure of feroxyhyte among those of other well characterized iron oxyhydroxides. - Graphical abstract: The structure of the iron oxy-hydroxide feroxyhyte can be described by local arrangements present in the goethite network. - Highlights: • The structure of feroxyhyte (δ-FeOOH) proposed in literature is discussed. • The structure of goethite (α-FeOOH) is analyzed. • A structural relationship between feroxyhyte and goethite is found. • New interpretation of the mean structure of δ-FeOOH is given.« less

Start-Up Scenario in Gyrotrons with a Nonstationary Microwave-Field Structure

NASA Astrophysics Data System (ADS)

Nusinovich, G. S.; Yeddulla, M.; Antonsen, T. M., Jr.; Vlasov, A. N.

2006-03-01

Megawatt class gyrotrons operate in very high-order modes. Therefore, control of a gyrotron oscillator’s start-up is important for excitation of the desired mode in the presence of the many undesired modes. Analysis of such scenario using the self-consistent code MAGY [M. Botton , IEEE Trans. Plasma Sci. 26,ITPSBD0093-3813 882 (1998)10.1109/27.700860] reveals that during start-up not only mode amplitudes vary in time, but also their axial structure can be time dependent. Simulations done for a 1.5 MW gyrotron show that the excitation of a single operating TE22,6 mode can exhibit a sort of intermittency when, first, it is excited as a mode whose axial structure extends outside the interaction cavity, then it ceases and then reappears as a mode mostly localized in the cavity. This phenomenon makes it necessary to analyze start-up scenarios in such gyrotrons with the use of codes that account for the possible evolution of field profiles.

Evaluation of structural design concepts for an arrow-wing supersonic cruise aircraft

NASA Technical Reports Server (NTRS)

Sakata, I. F.; Davis, G. W.

1977-01-01

An analytical study was performed to determine the best structural approach for design of primary wing and fuselage structure of a Mach 2.7 arrow wing supersonic cruise aircraft. Concepts were evaluated considering near term start of design. Emphasis was placed on the complex interactions between thermal stress, static aeroelasticity, flutter, fatigue and fail safe design, static and dynamic loads, and the effects of variations in structural arrangements, concepts and materials on these interactions. Results indicate that a hybrid wing structure incorporating low profile convex beaded and honeycomb sandwich surface panels of titanium alloy 6Al-4V were the most efficient. The substructure includes titanium alloy spar caps reinforced with boron polyimide composites. The fuselage shell consists of hat stiffened skin and frame construction of titanium alloy 6Al-4V. A summary of the study effort is presented, and a discussion of the overall logic, design philosophy and interaction between the analytical methods for supersonic cruise aircraft design are included.

The structure of neuronal calcium sensor-1 in solution revealed by molecular dynamics simulations.

PubMed

Bellucci, Luca; Corni, Stefano; Di Felice, Rosa; Paci, Emanuele

2013-01-01

Neuronal calcium sensor-1 (NCS-1) is a protein able to trigger signal transduction processes by binding a large number of substrates and re-shaping its structure depending on the environmental conditions. The X-ray crystal structure of the unmyristoilated NCS-1 shows a large solvent-exposed hydrophobic crevice (HC); this HC is partially occupied by the C-terminal tail and thus elusive to the surrounding solvent. We studied the native state of NCS-1 by performing room temperature molecular dynamics (MD) simulations starting from the crystal and the solution structures. We observe relaxation to a state independent of the initial structure, in which the C-terminal tail occupies the HC. We suggest that the C-terminal tail shields the HC binding pocket and modulates the affinity of NCS-1 for its natural targets. By analyzing the topology and nature of the inter-residue potential energy, we provide a compelling description of the interaction network that determines the three-dimensional organization of NCS-1.

Automatic three-dimensional measurement of large-scale structure based on vision metrology.

PubMed

Zhu, Zhaokun; Guan, Banglei; Zhang, Xiaohu; Li, Daokui; Yu, Qifeng

2014-01-01

All relevant key techniques involved in photogrammetric vision metrology for fully automatic 3D measurement of large-scale structure are studied. A new kind of coded target consisting of circular retroreflective discs is designed, and corresponding detection and recognition algorithms based on blob detection and clustering are presented. Then a three-stage strategy starting with view clustering is proposed to achieve automatic network orientation. As for matching of noncoded targets, the concept of matching path is proposed, and matches for each noncoded target are found by determination of the optimal matching path, based on a novel voting strategy, among all possible ones. Experiments on a fixed keel of airship have been conducted to verify the effectiveness and measuring accuracy of the proposed methods.

Structure of air shower disc near the core

NASA Technical Reports Server (NTRS)

Inoue, N.; Kawamoto, M.; Misaki, Y.; Maeda, T.; Takeuchi, T.; Toyoda, Y.

1985-01-01

The longitudinal structure of the air shower disk is studied by measuring the arrival time distributions of air shower particles for showers with electron size in the range 3.2 x 10 to the 5.5. power to 3.2 x 10 to the 7.5 power in the Akeno air-shower array (930 gcm squared atmospheric depth). The average FWHM as a parameter of thickness of air shower disk increases with core distances at less than 50m. AT the present stage, dependence on electron size, zenith angle and air shower age is not apparent. The average thickness of the air shower disk within a core distance of 50m could be determined by an electromagnetic cascade starting from the lower altitude.

Use of conserved key amino acid positions to morph protein folds.

PubMed

Reddy, Boojala V B; Li, Wilfred W; Bourne, Philip E

2002-07-15

By using three-dimensional (3D) structure alignments and a previously published method to determine Conserved Key Amino Acid Positions (CKAAPs) we propose a theoretical method to design mutations that can be used to morph the protein folds. The original Paracelsus challenge, met by several groups, called for the engineering of a stable but different structure by modifying less than 50% of the amino acid residues. We have used the sequences from the Protein Data Bank (PDB) identifiers 1ROP, and 2CRO, which were previously used in the Paracelsus challenge by those groups, and suggest mutation to CKAAPs to morph the protein fold. The total number of mutations suggested is less than 40% of the starting sequence theoretically improving the challenge results. From secondary structure prediction experiments of the proposed mutant sequence structures, we observe that each of the suggested mutant protein sequences likely folds to a different, non-native potentially stable target structure. These results are an early indicator that analyses using structure alignments leading to CKAAPs of a given structure are of value in protein engineering experiments. Copyright 2002 Wiley Periodicals, Inc.

Home Start Evaluation Study. Interim Case Studies IIa.

ERIC Educational Resources Information Center

Fein, Robert

This formative evaluation study of Home Start uses a case study approach. A brief case study focuses on the administrative structure and staff resources and responsibilities of National Home Start. Also included are reports on seven local programs developed after two field visits had been made to each program. In the first visit, objectives chosen…

26 CFR 1.401(a)(4)-13 - Effective dates and fresh-start rules.

Code of Federal Regulations, 2010 CFR

2010-04-01

... harbors and the general test, respectively. Those fresh-start options are designed to allow a plan to be... benefits after the fresh-start date for employees in the fresh-start group are determined under one of the... reasonable, good faith interpretation of section 401(a)(4), taking into account pre-existing guidance and the...

A Head Start Control Group. Part of the Final Report.

ERIC Educational Resources Information Center

Cunningham, Grover

A study was conducted to determine if the observed changes in Head Start children were related to the practice effects inherent in a test-retest situation. The "control" group consisted of 64 children who had been eligible for a Head Start program. They roughly matched a group of Head Start (HS) children in IQ scores, age, and…

26 CFR 1.195-1T - Election to amortize start-up expenditures (temporary).

Code of Federal Regulations, 2010 CFR

2010-04-01

... business, or $5,000 (reduced (but not below zero) by the amount by which the start-up expenditures exceed... beginning with the month in which the active trade or business begins. All start-up expenditures that relate to the active trade or business are considered in determining whether the start-up expenditures...

Amino Acid Distribution Rules Predict Protein Fold: Protein Grammar for Beta-Strand Sandwich-Like Structures

PubMed Central

Kister, Alexander

2015-01-01

We present an alternative approach to protein 3D folding prediction based on determination of rules that specify distribution of “favorable” residues, that are mainly responsible for a given fold formation, and “unfavorable” residues, that are incompatible with that fold, in polypeptide sequences. The process of determining favorable and unfavorable residues is iterative. The starting assumptions are based on the general principles of protein structure formation as well as structural features peculiar to a protein fold under investigation. The initial assumptions are tested one-by-one for a set of all known proteins with a given structure. The assumption is accepted as a “rule of amino acid distribution” for the protein fold if it holds true for all, or near all, structures. If the assumption is not accepted as a rule, it can be modified to better fit the data and then tested again in the next step of the iterative search algorithm, or rejected. We determined the set of amino acid distribution rules for a large group of beta sandwich-like proteins characterized by a specific arrangement of strands in two beta sheets. It was shown that this set of rules is highly sensitive (~90%) and very specific (~99%) for identifying sequences of proteins with specified beta sandwich fold structure. The advantage of the proposed approach is that it does not require that query proteins have a high degree of homology to proteins with known structure. So long as the query protein satisfies residue distribution rules, it can be confidently assigned to its respective protein fold. Another advantage of our approach is that it allows for a better understanding of which residues play an essential role in protein fold formation. It may, therefore, facilitate rational protein engineering design. PMID:25625198

Comprehensive sequence-flux mapping of a levoglucosan utilization pathway in E. coli

DOE PAGES

Klesmith, Justin R.; Bacik, John -Paul; Michalczyk, Ryszard; ...

2015-09-14

Synthetic metabolic pathways often suffer from low specific productivity, and new methods that quickly assess pathway functionality for many thousands of variants are urgently needed. Here we present an approach that enables the rapid and parallel determination of sequence effects on flux for complete gene-encoding sequences. We show that this method can be used to determine the effects of over 8000 single point mutants of a pyrolysis oil catabolic pathway implanted in Escherichia coli. Experimental sequence-function data sets predicted whether fitness-enhancing mutations to the enzyme levoglucosan kinase resulted from enhanced catalytic efficiency or enzyme stability. A structure of one designmore » incorporating 38 mutations elucidated the structural basis of high fitness mutations. One design incorporating 15 beneficial mutations supported a 15-fold improvement in growth rate and greater than 24-fold improvement in enzyme activity relative to the starting pathway. Lastly, this technique can be extended to improve a wide variety of designed pathways.« less

Determination of mechanical properties of carbon/epoxy plates by tensile stress test

NASA Astrophysics Data System (ADS)

Bere, Paul; Krolczyk, Jolanta B.

2017-10-01

The polymeric composite materials used in aerospace, military, medical or racing cars manufacturing end up being used in our daily life Whether we refer to the performing vehicles, subassemblies or parts for aircrafts, wind, telegraph poles, or medical prostheses they all are present in our lives and they are made of composite materials (CM). This paper presents research regarding three different composite materials, plates by carbon fiber, in epoxy matrix. Starting with materials presentation, manufacturing methodology and determination of mechanical properties at carbon fiber/epoxy were done. Vacuum bag technology to obtain the composite structure offer opportunity to get a very compact and homogeny composite structure. For the moment this technology are adequate for high performances pieces. The mechanical characteristics of plates made of composite materials reinforced presented indicates closed value like metal materials. Based on the results, a comparative study between the reinforced materials typically used to manufacture the plates of CM is carried out.

Fabrication of Ca-Mn-Nb-O compounds and their structural, electrical, magnetic and thermoelectric properties

NASA Astrophysics Data System (ADS)

Oz, E.; Demirel, S.; Altin, S.; Altin, E.; Baglayan, O.; Bayri, A.; Avci, S.

2018-03-01

CaMn1-xNbxO3-δ (0 ≤ x ≤ 1) were synthesized by conventional solid state reaction method. The structural properties were determined by FTIR, Raman, XRD, XAS measurements. The FTIR and Raman modes change by increasing Nb content and the lattice volume increases by increasing Nb content. The solubility limit of Nb is determined as x ≤ 0.3 and impurity phases start to appear above this limit. The temperature dependence of the magnetization data shows an antiferromagnetic transition below 120 K for low Nb content. Increasing the Nb content causes a change in the magnetic phase from antiferromagnetic to paramagnetic. The oxygen deficiency in CaMnO3-δ may cause the formation of polaron effect which is destroyed by the Nb ions. The difference graph of XAS data for x = 0 and 0.5 show that the number of Mn3+ ions increases by increasing Nb content to maintain the charge neutrality.

Rapid depth perception in hunting archerfish II. An analysis of potential cues.

PubMed

Reinel, Caroline P; Schuster, Stefan

2018-05-24

Based on the initial movement of falling prey hunting archerfish select a C-start that turns them right to where their prey is going to land and lends the speed to arrive simultaneously with prey. Our preceding study suggested that the information sampled in less than 100 ms also includes the initial height of falling prey. Here we examine which cues the fish might be using to gauge height so quickly. First, we show that binocular cues are not required: C-starts that either could or could not have used binocular information were equally fast and precise. Next, we explored whether the fish were using simplifying assumptions about the absolute size of their prey or its distance from a structured background. However, experiments with unexpected changes from the standard conditions failed to cause any errors. We then tested the hypothesis that the fish might infer depth from accommodation or from cues related to blurring in the image of their falling prey. However, the fish determined also the height of 'fake-flies' correctly, whose image could never be focused and whose combined size and degree of blurring should have mislead the fish. Our findings are not compatible with the view that the fish uses a flexible combination of cues. They also do not support the view that height is gauged relative to structures in the vicinity of starting prey. We suggest that the fish use an elaborate analysis of looming to rapidly gauge initial height. © 2018. Published by The Company of Biologists Ltd.

Malawi's contribution to "3 by 5": achievements and challenges.

PubMed

Libamba, Edwin; Makombe, Simon D; Harries, Anthony D; Schouten, Erik J; Yu, Joseph Kwong-Leung; Pasulani, Olesi; Mhango, Eustice; Aberle-Grasse, John; Hochgesang, Mindy; Limbambala, Eddie; Lungu, Douglas

2007-02-01

Many resource-poor countries have started scaling up antiretroviral therapy (ART). While reports from individual clinics point to successful implementation, there is limited information about progress in government institutions at a national level. Malawi started national ART scale-up in 2004 using a structured approach. There is a focus on one generic, fixed-dose combination treatment with stavudine, lamivudine and nevirapine. Treatment is delivered free of charge to eligible patients with HIV and there is a standardized system for recruiting patients, monthly follow-up, registration, monitoring and reporting of cases and outcomes. All treatment sites receive quarterly supervision and evaluation. In January 2004, there were nine public sector facilities delivering ART to an estimated 4 000 patients. By December 2005, there were 60 public sector facilities providing free ART to 37,840 patients using national standardized systems. Analysis of quarterly cohort treatment outcomes at 12 months showed 80% of patients were alive, 10% dead, 9% lost to follow-up and 1% had stopped treatment. Achievements were the result of clear national ART guidelines, implementing partners working together, an intensive training schedule focused on clinical officers and nurses, a structured system of accrediting facilities for ART delivery, quarterly supervision and monitoring, and no stock-outs of antiretroviral drugs. The main challenges are to increase the numbers of children, pregnant women and patients with tuberculosis being started on ART, and to avert high early mortality and losses to follow-up. The capacity of the health sector to cope with escalating case loads and to scale up prevention alongside treatment will determine the future success of ART delivery in Malawi.

40 CFR 792.105 - Test, control, and reference substance characterization.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 31 2010-07-01 2010-07-01 true Test, control, and reference substance... shall be determined by the testing facility or the sponsor before the experimental start date. The stability of the test, control or reference substance shall be determined before the experimental start date...

Combinatorial and High Throughput Discovery of High Temperature Piezoelectric Ceramics

DTIC Science & Technology

2011-10-10

the known candidate piezoelectric ferroelectric perovskites. Unlike most computational studies on crystal chemistry, where the starting point is some...studies on crystal chemistry, where the starting point is some form of electronic structure calculation, we use a data driven approach to initiate our...experimental measurements reported in the literature. Given that our models are based solely on crystal and electronic structure data and did not

Role of Tryptophan Side Chain Dynamics on the Trp-Cage Mini-Protein Folding Studied by Molecular Dynamics Simulations

PubMed Central

Kannan, Srinivasaraghavan; Zacharias, Martin

2014-01-01

The 20 residue Trp-cage mini-protein is one of smallest proteins that adopt a stable folded structure containing also well-defined secondary structure elements. The hydrophobic core is arranged around a single central Trp residue. Despite several experimental and simulation studies the detailed folding mechanism of the Trp-cage protein is still not completely understood. Starting from fully extended as well as from partially folded Trp-cage structures a series of molecular dynamics simulations in explicit solvent and using four different force fields was performed. All simulations resulted in rapid collapse of the protein to on average relatively compact states. The simulations indicate a significant dependence of the speed of folding to near-native states on the side chain rotamer state of the central Trp residue. Whereas the majority of intermediate start structures with the central Trp side chain in a near-native rotameric state folded successfully within less than 100 ns only a fraction of start structures reached near-native folded states with an initially non-native Trp side chain rotamer state. Weak restraining of the Trp side chain dihedral angles to the state in the folded protein resulted in significant acceleration of the folding both starting from fully extended or intermediate conformations. The results indicate that the side chain conformation of the central Trp residue can create a significant barrier for controlling transitions to a near native folded structure. Similar mechanisms might be of importance for the folding of other protein structures. PMID:24563686

HPHT synthesis, structure and electrical properties of type-I clathrates Ba{sub 8}Al{sub x}Si{sub 46−x}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Binwu; Jia, Xiaopeng; Sun, Hairui

2016-01-15

Clathrate compounds Ba{sub 8}Al{sub x}Si{sub 46−x} were successfully synthesized using the method of high-pressure and high-temperature (HPHT). In this process, we used BaSi{sub 2} as one of the starting materials in place of Ba metals, which reduces the complexity of the program caused by the extremely high chemical reactivity. By using this method, the processing time was reduced from few days to an hour. X-ray diffraction and structural refinement indicated this composition crystallized in type-I clathrate phase. Bond length analysis showed the Ba atoms in small dodecahedron had spherical thermal ellipsoids while those in large tetrakaidecahedron displayed anisotropic thermal ellipsoids.more » The negative Seebeck coefficient indicated transport processes were dominated by electrons as carriers, and increased with the increasing temperature. The electrical properties, including Seebeck coefficient and Power factor, were greatly enhanced by Al substitution. - Graphical abstract: Left: The cavity structure diagram of a China-type large volume cubic high-pressure apparatus, and the Type-I clathrate structure of sample synthesized using HPHT. Middle: X-ray Rietveld refinement profile for Ba{sub 8}Si{sub 46} and element mapping for Ba{sub 8}Al{sub 16}Si{sub 30}. Right: Temperature dependence of Seebeck coefficient for Ba{sub 8}Al{sub x}Si{sub 46−x} prepared by HPHT. - Highlights: • HPHT is a simple and rapid synthetic approach. • We use BaSi{sub 2} as one of the starting materials replacing Ba metals. • The processing time reduces from few days to an hour. • Structure determination is refined by Rietveld analysis of XRD data. • Variable temperature electrical properties are characterized.« less

Issues of organizational cybernetics and viability beyond Beer's viable systems model

NASA Astrophysics Data System (ADS)

Nechansky, Helmut

2013-11-01

The paper starts summarizing the claims of Beer's viable systems model to identify five issues any viable organizations has to deal with in an unequivocal hierarchical structure of five interrelated systems. Then the evidence is introduced for additional issues and related viable structures of organizations, which deviate from Beer's model. These issues are: (1) the establishment and (2) evolution of an organization; (3) systems for independent top-down control (like "Six Sigma"); (4) systems for independent bottom-up correction of performance problems (like "Kaizen"), both working outside a hierarchical structure; (5) pull production systems ("Just in Time") and (6) systems for checks and balances of top-level power (like boards and shareholder meetings). Based on that an evolutionary approach to organizational cybernetics is outlined, addressing the establishment of organizations and possible courses of developments, including recent developments in quality and production engineering, as well as problems of setting and changing goal values determining organizational policies.

Programming curvature using origami tessellations

NASA Astrophysics Data System (ADS)

Dudte, Levi H.; Vouga, Etienne; Tachi, Tomohiro; Mahadevan, L.

2016-05-01

Origami describes rules for creating folded structures from patterns on a flat sheet, but does not prescribe how patterns can be designed to fit target shapes. Here, starting from the simplest periodic origami pattern that yields one-degree-of-freedom collapsible structures--we show that scale-independent elementary geometric constructions and constrained optimization algorithms can be used to determine spatially modulated patterns that yield approximations to given surfaces of constant or varying curvature. Paper models confirm the feasibility of our calculations. We also assess the difficulty of realizing these geometric structures by quantifying the energetic barrier that separates the metastable flat and folded states. Moreover, we characterize the trade-off between the accuracy to which the pattern conforms to the target surface, and the effort associated with creating finer folds. Our approach enables the tailoring of origami patterns to drape complex surfaces independent of absolute scale, as well as the quantification of the energetic and material cost of doing so.

Diosgenin hemihydrate

PubMed Central

Hernández Linares, María-Guadalupe; Bernès, Sylvain; Flores-Alamo, Marcos; Guerrero-Luna, Gabriel; Martínez-Gallegos, Anselmo A.

2012-01-01

Diosgenin [or (22R,25R)-spirost-5-en-3β-ol] is the starting material of the Marker degradation, a cheap semi-synthesis of progesterone, which has been designated as an Inter­national Historic Chemical Landmark. Thus far, a single X-ray structure for diosgenin is known, namely its dimethyl sulfoxide solvate [Zhang et al. (2005 ▶). Acta Cryst. E61, o2324–o2325]. We have now determined the structure of the hemihydrate, C27H42O3·0.5H2O. The asymmetric unit contains two diosgenin mol­ecules, with quite similar conformations, and one water mol­ecule. Hy­droxy groups in steroids and water mol­ecules form O—H⋯O hydrogen-bonded R 5 4(10) ring motifs. Fused edge-sharing R(10) rings form a backbone oriented along [100], which aggregates the diosgenin mol­ecules in the crystal structure. PMID:22904823

Silver-induced reconstruction of an adeninate-based metal-organic framework for encapsulation of luminescent adenine-stabilized silver clusters.

PubMed

Jonckheere, Dries; Coutino-Gonzalez, Eduardo; Baekelant, Wouter; Bueken, Bart; Reinsch, Helge; Stassen, Ivo; Fenwick, Oliver; Richard, Fanny; Samorì, Paolo; Ameloot, Rob; Hofkens, Johan; Roeffaers, Maarten B J; De Vos, Dirk E

2016-05-21

Bright luminescent silver-adenine species were successfully stabilized in the pores of the MOF-69A (zinc biphenyldicarboxylate) metal-organic framework, starting from the intrinsically blue luminescent bio-MOF-1 (zinc adeninate 4,4'-biphenyldicarboxylate). Bio-MOF-1 is transformed to the MOF-69A framework by selectively leaching structural adenine linkers from the original framework using silver nitrate solutions in aqueous ethanol. Simultaneously, bright blue-green luminescent silver-adenine clusters are formed inside the pores of the recrystallized MOF-69A matrix in high local concentrations. The structural transition and concurrent changes in optical properties were characterized using a range of structural, physicochemical and spectroscopic techniques (steady-state and time-resolved luminescence, quantum yield determination, fluorescence microscopy). The presented results open new avenues for exploring the use of MOFs containing luminescent silver clusters for solid-state lighting and sensor applications.

A Thermoacidophile-Specific Protein Family, DUF3211, Functions as a Fatty Acid Carrier with Novel Binding Mode

PubMed Central

Miyakawa, Takuya; Sawano, Yoriko; Miyazono, Ken-ichi; Miyauchi, Yumiko; Hatano, Ken-ichi

2013-01-01

STK_08120 is a member of the thermoacidophile-specific DUF3211 protein family from Sulfolobus tokodaii strain 7. Its molecular function remains obscure, and sequence similarities for obtaining functional remarks are not available. In this study, the crystal structure of STK_08120 was determined at 1.79-Å resolution to predict its probable function using structure similarity searches. The structure adopts an α/β structure of a helix-grip fold, which is found in the START domain proteins with cavities for hydrophobic substrates or ligands. The detailed structural features implied that fatty acids are the primary ligand candidates for STK_08120, and binding assays revealed that the protein bound long-chain saturated fatty acids (>C14) and their trans-unsaturated types with an affinity equal to that for major fatty acid binding proteins in mammals and plants. Moreover, the structure of an STK_08120-myristic acid complex revealed a unique binding mode among fatty acid binding proteins. These results suggest that the thermoacidophile-specific protein family DUF3211 functions as a fatty acid carrier with a novel binding mode. PMID:23836863

An In-Situ XAS Study of the Structural Changes in a CuO-CeO2/Al2O3 Catalyst during Total Oxidation of Propane

DOE Office of Scientific and Technical Information (OSTI.GOV)

Silversmith, Geert; Poelman, Hilde; Poelman, Dirk

2007-02-02

A CuOx-CeOx/Al2O3 catalyst was studied with in-situ transmission Cu K XAS for the total oxidation of propane as model reaction for the catalytic elimination of volatile organic compounds. The local Cu structure was determined for the catalyst as such, after pre-oxidation and after reduction with propane. The catalyst as such has a local CuO structure. No structural effect was observed upon heating in He up to 600 deg. C or after pre-oxidation at 150 deg. C. A full reduction of the Cu2+ towards metallic Cu0 occurred, when propane was fed to the catalyst. The change in local Cu structure duringmore » propane reduction was followed with a time resolution of 1 min. The {chi}(k) scans appeared as linear combinations of start and end spectra, CuO and Cu structure, respectively. However, careful examination of the XANES edge spectra indicates the presence of a small amount of additional Cu1+ species.« less

Cloning and Expression Analysis of Genes Encoding Lytic Endopeptidases L1 and L5 from Lysobacter sp. Strain XL1

PubMed Central

Lapteva, Y. S.; Zolova, O. E.; Shlyapnikov, M. G.; Tsfasman, I. M.; Muranova, T. A.; Stepnaya, O. A.; Kulaev, I. S.

2012-01-01

Lytic enzymes are the group of hydrolases that break down structural polymers of the cell walls of various microorganisms. In this work, we determined the nucleotide sequences of the Lysobacter sp. strain XL1 alpA and alpB genes, which code for, respectively, secreted lytic endopeptidases L1 (AlpA) and L5 (AlpB). In silico analysis of their amino acid sequences showed these endopeptidases to be homologous proteins synthesized as precursors similar in structural organization: the mature enzyme sequence is preceded by an N-terminal signal peptide and a pro region. On the basis of phylogenetic analysis, endopeptidases AlpA and AlpB were assigned to the S1E family [clan PA(S)] of serine peptidases. Expression of the alpA and alpB open reading frames (ORFs) in Escherichia coli confirmed that they code for functionally active lytic enzymes. Each ORF was predicted to have the Shine-Dalgarno sequence located at a canonical distance from the start codon and a potential Rho-independent transcription terminator immediately after the stop codon. The alpA and alpB mRNAs were experimentally found to be monocistronic; transcription start points were determined for both mRNAs. The synthesis of the alpA and alpB mRNAs was shown to occur predominantly in the late logarithmic growth phase. The amount of alpA mRNA in cells of Lysobacter sp. strain XL1 was much higher, which correlates with greater production of endopeptidase L1 than of L5. PMID:22865082

Cloning and expression analysis of genes encoding lytic endopeptidases L1 and L5 from Lysobacter sp. strain XL1.

PubMed

Lapteva, Y S; Zolova, O E; Shlyapnikov, M G; Tsfasman, I M; Muranova, T A; Stepnaya, O A; Kulaev, I S; Granovsky, I E

2012-10-01

Lytic enzymes are the group of hydrolases that break down structural polymers of the cell walls of various microorganisms. In this work, we determined the nucleotide sequences of the Lysobacter sp. strain XL1 alpA and alpB genes, which code for, respectively, secreted lytic endopeptidases L1 (AlpA) and L5 (AlpB). In silico analysis of their amino acid sequences showed these endopeptidases to be homologous proteins synthesized as precursors similar in structural organization: the mature enzyme sequence is preceded by an N-terminal signal peptide and a pro region. On the basis of phylogenetic analysis, endopeptidases AlpA and AlpB were assigned to the S1E family [clan PA(S)] of serine peptidases. Expression of the alpA and alpB open reading frames (ORFs) in Escherichia coli confirmed that they code for functionally active lytic enzymes. Each ORF was predicted to have the Shine-Dalgarno sequence located at a canonical distance from the start codon and a potential Rho-independent transcription terminator immediately after the stop codon. The alpA and alpB mRNAs were experimentally found to be monocistronic; transcription start points were determined for both mRNAs. The synthesis of the alpA and alpB mRNAs was shown to occur predominantly in the late logarithmic growth phase. The amount of alpA mRNA in cells of Lysobacter sp. strain XL1 was much higher, which correlates with greater production of endopeptidase L1 than of L5.

Distinct structural changes detected by X-ray fiber diffraction in stabilization of F-actin by lowering pH and increasing ionic strength.

PubMed

Oda, T; Makino, K; Yamashita, I; Namba, K; Maéda, Y

2001-02-01

Lowering pH or raising salt concentration stabilizes the F-actin structure by increasing the free energy change associated with its polymerization. To understand the F-actin stabilization mechanism, we studied the effect of pH, salt concentration, and cation species on the F-actin structure. X-ray fiber diffraction patterns recorded from highly ordered F-actin sols at high density enabled us to detect minute changes of diffraction intensities and to precisely determine the helical parameters. F-actin in a solution containing 30 mM NaCl at pH 8 was taken as the control. F-actin at pH 8, 30 to 90 mM NaCl or 30 mM KCl showed a helical symmetry of 2.161 subunits per turn of the 1-start helix (12.968 subunits/6 turns). Lowering pH from 8 to 6 or replacing NaCl by LiCl altered the helical symmetry to 2.159 subunits per turn (12.952/6). The diffraction intensity associated with the 27-A meridional layer-line increased as the pH decreased but decreased as the NaCl concentration increased. None of the solvent conditions tested gave rise to significant changes in the pitch of the left-handed 1-start helix (approximately 59.8 A). The present results indicate that the two factors that stabilize F-actin, relatively low pH and high salt concentration, have distinct effects on the F-actin structure. Possible mechanisms will be discussed to understand how F-actin is stabilized under these conditions.

Synthesis, structure, NO-donor and redox activity of bis-(2-methylfuranethiolate)tetranitrosyl diiron

NASA Astrophysics Data System (ADS)

Sanina, N. A.; Kozub, G. I.; Kondratéva, T. A.; Korchagin, D. V.; Shilov, G. V.; Emelýanova, N. S.; Manzhos, R. A.; Krivenko, A. G.; Aldoshin, S. M.

2014-10-01

The new tetranitrosyl binuclear iron complex [Fe2(SС5H5O)2(NO)4] (I) has been synthesized by the reaction of aqueous solutions of anionic salts [Fе(S2O3)2(NO)2]3- and [SС5H5O]-. The latter one has been obtained by the reduction of methyl furfuryl disulfide by hydrazine hydrate in ethanol at T = 25 °C. The molecular and crystalline structure of I has been determined by X-ray method. The complex has binuclear structure of “μ-S” type with the distance between the iron atoms ∼2.70 Å. In the crystalline structure shortened intermolecular contacts of the nitrosyl groups of the adjacent molecules are observed. The maximum amount of NO generated by I in 1% aqueous solution of dimethylsulfoxide (DMSO) is ∼5 nM, and it reduces to zero in 8 min after decomposition starts in anaerobic conditions at Т = 25 °С, pH 6.5. As follows from the method of natural bond orbital analysis (NBO analysis), complex I has rather strong Fesbnd NO bond, as compared to other NO donors. Using CVA method, the values of reduction potentials for I in an aprotic solvent have been determined, and the scheme for its reduction has been suggested.

Synthesis and properties of acetamidinium salts

PubMed Central

2011-01-01

Background Acetamidines are starting materials for synthesizing many chemical substances, such as imidazoles, pyrimidines and triazines, which are further used for biochemically active compounds as well as energetic materials. The aim of this study was to synthesise and characterise a range of acetamidinium salts in order to overcome the inconvenience connected with acetamidinium chloride, which is the only commercially available acetamidinium salt. Results Acetamidinium salts were synthesised and characterised by elemental analysis, mass spectrometry, NMR and - in the case of energetic salts - DTA. The structures of previously unknown acetamidinium salts were established by X-ray diffraction analysis. Hygroscopicities in 90% humidity of eight acetamidinium salts were evaluated. Conclusions The different values of hygroscopicity are corroborated by the structures determined by X-ray analysis. The acetamidinium salts with 2D layered structures (acetamidinium nitrate, formate, oxalate and dinitromethanide) show a lack of hygroscopicity, and the compounds with 3D type of structure (acetamidinium chloride, acetate, sulphate and perchlorate) and possessing rather large cavities are quite hygroscopic. PMID:22152129

Near-atomic resolution visualization of human transcription promoter opening

PubMed Central

He, Yuan; Yan, Chunli; Fang, Jie; Inouye, Carla; Tjian, Robert; Ivanov, Ivaylo; Nogales, Eva

2016-01-01

In eukaryotic transcription initiation, a large multi-subunit pre-initiation complex (PIC) that assembles at the core promoter is required for the opening of the duplex DNA and identification of the start site for transcription by RNA polymerase II. Here we use cryo-electron microscropy (cryo-EM) to determine near-atomic resolution structures of the human PIC in a closed state (engaged with duplex DNA), an open state (engaged with a transcription bubble), and an initially transcribing complex (containing six base pairs of DNA–RNA hybrid). Our studies provide structures for previously uncharacterized components of the PIC, such as TFIIE and TFIIH, and segments of TFIIA, TFIIB and TFIIF. Comparison of the different structures reveals the sequential conformational changes that accompany the transition from each state to the next throughout the transcription initiation process. This analysis illustrates the key role of TFIIB in transcription bubble stabilization and provides strong structural support for a translocase activity of XPB. PMID:27193682

Salivary markers of work stress in an emergency team of urban police (1 degree step).

PubMed

Zefferino, R; Facciorusso, A; Lasalvia, M; Narciso, M; Nuzzaco, A; Lucchini, R; L'Abbate, N

2006-01-01

Stress is usually defined as the experience of negative events or the perceptions of distress and negative affect that are associated with the inability to cope with them. The parameter most suitable for large-scale field studies is the determination of endocrine activity by measurement of salivary cortisol. The aim of the present study is to identify the presence of sources of stress in an emergency team of urban police and to objective such stress using the PSS (Professional Stress Scale) test and bioumoral markers as salivary cortisol and interleukin 1 /f (IL-IB). We studied 30 policemen who belonged to an emergency team. Salivary samples were collected at the start and at the end of the work-shift. As control we used the same subjects during the holiday. T test was performed to evaluate the differences between the means, the Chi Square's Test was performed to determine the statistically significant association between PSS subscales and salivary cortisol and ILl-B concentrations. Thirty policeman were evaluated, their mean age was 44,5 years, their mean work experience was 17,1 years. The PSS test indicated high scores in three subscales, they were work load, organizational structure and processes and lack of resources. SALIVARY CORTISOL: The mean concentration at the start of work-shift was higher than at the end of shift-work (p<0,05). T test indicated a statistically significant difference between mean cortisol concentrations at the same hour during the work (start and end) and during the holiday (P<0,05). A statistically significant negative association was noted between the PERC1 and PSS subscale called "work load" (p<0,05). SALIVARY IL-1B: the mean concentration of ILl-B at the start of the work-shift resulted higher than at the end, such reduction was statistically significant (P<0.05). We verified a positive association between the subclass of PSS Test called "conflict with other professionals" and salivary IL-1B concentration at the start of shift-work (p<0,05). DISCUSSION. Several precedent studies agree with our results. Our study has suggested a work related stress in urban police employed in an emergency team. We might conclude that salivary IL-1B and cortisol are useful markers of stress. We think that our findings, surely preliminary, have be corroborated by the study of vegetative parameters (heart rate, heart rate variability) that is still current. It might be useful to evaluate again the cortisol and IL-1B variations after some structure organizational modifications and after training that will teach the workers coping strategies. We might conclude that the stress discovered in this study is not hazardous for the health, if the workers have adequate holidays.

Method and apparatus for forming ceramic oxide superconductors with ordered structure

DOEpatents

Nellis, W.J.; Maple, M.B.

1987-12-23

Disclosed are products and processes for making improved magnetic and superconducting articles from anisotropic starting materials by initially reducing the starting materials into a powdered form composed of particles of uniform directional crystal structures, forming a directionally uniform aggregate of particles by exposing the aggregate to a magnetic field of desired magnitude and direction, and then compacting the aggregate into an integral solid body. 2 Figs.

Opportunities for Improved Management Efficiency of the Head Start Program: Performance Evaluation and High Risk Determination.

ERIC Educational Resources Information Center

Gall, Mary Sheila

This report provides results of a review of the methodology used by the Office of Human Development Services (HDS) to measure Head Start performance and to control high risk Head Start agencies. The review was performed at HDS headquarters and regional locations nationwide. The review was based on a sample of 200 Head Start agencies and focused on…

Third Grade Follow-Up to the Head Start Impact Study: Final Report. OPRE Report 2012-45

ERIC Educational Resources Information Center

Puma, Mike; Bell, Stephen; Cook, Ronna; Heid, Camilla; Broene, Pam; Jenkins, Frank; Mashburn, Andrew; Downer, Jason

2012-01-01

In the 1998 reauthorization of Head Start, Congress mandated that the US Department of Health and Human Services (DHHS) determine, on a national level, the impact of Head Start on the children it serves. As noted by the Advisory Committee on Head Start Research, this legislative mandate required that the impact study address two main research…

Laboratory information management system for membrane protein structure initiative--from gene to crystal.

PubMed

Troshin, Petr V; Morris, Chris; Prince, Stephen M; Papiz, Miroslav Z

2008-12-01

Membrane Protein Structure Initiative (MPSI) exploits laboratory competencies to work collaboratively and distribute work among the different sites. This is possible as protein structure determination requires a series of steps, starting with target selection, through cloning, expression, purification, crystallization and finally structure determination. Distributed sites create a unique set of challenges for integrating and passing on information on the progress of targets. This role is played by the Protein Information Management System (PIMS), which is a laboratory information management system (LIMS), serving as a hub for MPSI, allowing collaborative structural proteomics to be carried out in a distributed fashion. It holds key information on the progress of cloning, expression, purification and crystallization of proteins. PIMS is employed to track the status of protein targets and to manage constructs, primers, experiments, protocols, sample locations and their detailed histories: thus playing a key role in MPSI data exchange. It also serves as the centre of a federation of interoperable information resources such as local laboratory information systems and international archival resources, like PDB or NCBI. During the challenging task of PIMS integration, within the MPSI, we discovered a number of prerequisites for successful PIMS integration. In this article we share our experiences and provide invaluable insights into the process of LIMS adaptation. This information should be of interest to partners who are thinking about using LIMS as a data centre for their collaborative efforts.

Glass Masonry - Experimental Verification of Bed Joint under Shear

NASA Astrophysics Data System (ADS)

Fíla, J.; Eliášová, M.; Sokol, Z.

2017-10-01

Glass is considered as a traditional material for building industry but was mostly used for glazing of the windows. At present, glass is an integral part of contemporary architecture where glass structural elements such as beams, stairs, railing ribs or columns became popular in the last two decades. However, using glass as structural material started at the beginning of 20th century, when masonry from hollow glass blocks were used. Using solid glass brick is very rare and only a few structures with solid glass bricks walls have been built in the last years. Pillars and walls made from solid glass bricks are mainly loaded by compression and/or bending from the eccentricity of vertical load or wind load. Due to high compressive strength of glass, the limiting factor of the glass masonry is the joint between the glass bricks as the smooth surface requires another type of mortar / glue compared to traditional masonry. Shear resistance and failure modes of brick bed joint was determined during series of tests using various mortars, two types of surface treatment and different thickness of the mortar joint. Shear tests were completed by small scale tests for mortar - determination of flexural and compressive strength of hardened mortar.

Plant traits determine the phylogenetic structure of arbuscular mycorrhizal fungal communities.

PubMed

López-García, Álvaro; Varela-Cervero, Sara; Vasar, Martti; Öpik, Maarja; Barea, José M; Azcón-Aguilar, Concepción

2017-12-01

Functional diversity in ecosystems has traditionally been studied using aboveground plant traits. Despite the known effect of plant traits on the microbial community composition, their effects on the microbial functional diversity are only starting to be assessed. In this study, the phylogenetic structure of arbuscular mycorrhizal (AM) fungal communities associated with plant species differing in life cycle and growth form, that is, plant life forms, was determined to unravel the effect of plant traits on the functional diversity of this fungal group. The results of the 454 pyrosequencing showed that the AM fungal community composition differed across plant life forms and this effect was dependent on the soil collection date. Plants with ruderal characteristics tended to associate with phylogenetically clustered AM fungal communities. By contrast, plants with resource-conservative traits associated with phylogenetically overdispersed AM fungal communities. Additionally, the soil collected in different seasons yielded AM fungal communities with different phylogenetic dispersion. In summary, we found that the phylogenetic structure, and hence the functional diversity, of AM fungal communities is dependent on plant traits. This finding adds value to the use of plant traits for the evaluation of belowground ecosystem diversity, functions and processes. © 2017 John Wiley & Sons Ltd.

Using Dynamic Risk and Protective Factors to Predict Inpatient Aggression: Reliability and Validity of START Assessments

PubMed Central

Desmarais, Sarah L.; Nicholls, Tonia L.; Wilson, Catherine M.; Brink, Johann

2012-01-01

The Short-Term Assessment of Risk and Treatability (START) is a relatively new structured professional judgment guide for the assessment and management of short-term risks associated with mental, substance use, and personality disorders. The scheme may be distinguished from other violence risk instruments because of its inclusion of 20 dynamic factors that are rated in terms of both vulnerability and strength. This study examined the reliability and validity of START assessments in predicting inpatient aggression. Research assistants completed START assessments for 120 male forensic psychiatric patients through review of hospital files. They additionally completed Historical-Clinical-Risk Management – 20 (HCR-20) and the Hare Psychopathy Checklist: Screening Version (PCL:SV) assessments. Outcome data was coded from hospital files for a 12-month follow-up period using the Overt Aggression Scale (OAS). START assessments evidenced excellent interrater reliability and demonstrated both predictive and incremental validity over the HCR-20 Historical subscale scores and PCL:SV total scores. Overall, results support the reliability and validity of START assessments, and use of the structured professional judgment approach more broadly, as well as the value of using dynamic risk and protective factors to assess violence risk. PMID:22250595

Scalable total synthesis and comprehensive structure-activity relationship studies of the phytotoxin coronatine.

PubMed

Littleson, Mairi M; Baker, Christopher M; Dalençon, Anne J; Frye, Elizabeth C; Jamieson, Craig; Kennedy, Alan R; Ling, Kenneth B; McLachlan, Matthew M; Montgomery, Mark G; Russell, Claire J; Watson, Allan J B

2018-03-16

Natural phytotoxins are valuable starting points for agrochemical design. Acting as a jasmonate agonist, coronatine represents an attractive herbicidal lead with novel mode of action, and has been an important synthetic target for agrochemical development. However, both restricted access to quantities of coronatine and a lack of a suitably scalable and flexible synthetic approach to its constituent natural product components, coronafacic and coronamic acids, has frustrated development of this target. Here, we report gram-scale production of coronafacic acid that allows a comprehensive structure-activity relationship study of this target. Biological assessment of a >120 member library combined with computational studies have revealed the key determinants of potency, rationalising hypotheses held for decades, and allowing future rational design of new herbicidal leads based on this template.

Identifying the Best Times for Cognitive Functioning Using New Methods: Matching University Times to Undergraduate Chronotypes

PubMed Central

Evans, M. D. R.; Kelley, Paul; Kelley, Jonathan

2017-01-01

University days generally start at fixed times in the morning, often early morning, without regard to optimal functioning times for students with different chronotypes. Research has shown that later starting times are crucial to high school students' sleep, health, and performance. Shifting the focus to university, this study used two new approaches to determine ranges of start times that optimize cognitive functioning for undergraduates. The first is a survey-based, empirical model (SM), and the second a neuroscience-based, theoretical model (NM). The SM focused on students' self-reported chronotype and times they feel at their best. Using this approach, data from 190 mostly first and second year university students were collected and analyzed to determine optimal times when cognitive performance can be expected to be at its peak. The NM synthesized research in sleep, circadian neuroscience, sleep deprivation's impact on cognition, and practical considerations to create a generalized solution to determine the best learning hours. Strikingly the SM and NM results align with each other and confirm other recent research in indicating later start times. They add several important points: (1) They extend our understanding by showing that much later starting times (after 11 a.m. or 12 noon) are optimal; (2) Every single start time disadvantages one or more chronotypes; and (3) The best practical model may involve three alternative starting times with one afternoon shared session. The implications are briefly considered. PMID:28469566

Precise determination of the molecular limits of a polytene chromosome band: regulatory sequences for the Notch gene are in the interband.

PubMed

Rykowski, M C; Parmelee, S J; Agard, D A; Sedat, J W

1988-08-12

We have aligned the molecular map of the Notch locus to the cytological features of the salivary gland polytene chromosomes of D. melanogaster in order to determine the interphase chromatin structure of this gene. Using high-resolution in situ hybridization and computer-aided optical microscope data collection and image analysis, we have determined that the coding portions and introns of the Notch gene, which is not expressed in this tissue, are all contained within the polytene chromosome band 3C7. The portion of the Notch gene that resides 5' to the start of transcription lies in an open chromatin conformation, the interband between bands 3C6 and 3C7. Our data are most consistent with condensation of the chromosomal DNA into 30 nm fibers in this polytene band.

Longitudinal methods to investigate the role of health determinants in the dynamics of income-related health inequality☆

PubMed Central

Allanson, Paul; Petrie, Dennis

2013-01-01

The usual starting point for understanding changes in income-related health inequality (IRHI) over time has been regression-based decomposition procedures for the health concentration index. However the reliance on repeated cross-sectional analysis for this purpose prevents both the appropriate specification of the health function as a dynamic model and the identification of important determinants of the transition processes underlying IRHI changes such as those relating to mortality. This paper overcomes these limitations by developing alternative longitudinal procedures to analyse the role of health determinants in driving changes in IRHI through both morbidity changes and mortality, with our dynamic modelling framework also serving to identify their contribution to long-run or structural IRHI. The approach is illustrated by an empirical analysis of the causes of the increase in IRHI in Great Britain between 1999 and 2004. PMID:24036199

Nanodimensional and Nanocrystalline Apatites and Other Calcium Orthophosphates in Biomedical Engineering, Biology and Medicine

PubMed Central

Dorozhkin, Sergey V.

2009-01-01

Recent developments in biomineralization have already demonstrated that nanosized particles play an important role in the formation of hard tissues of animals. Namely, the basic inorganic building blocks of bones and teeth of mammals are nanodimensional and nanocrystalline calcium orthophosphates (in the form of apatites) of a biological origin. In mammals, tens to hundreds nanocrystals of a biological apatite were found to be combined into self-assembled structures under the control of various bioorganic matrixes. In addition, the structures of both dental enamel and bones could be mimicked by an oriented aggregation of nanosized calcium orthophosphates, determined by the biomolecules. The application and prospective use of nanodimensional and nanocrystalline calcium orthophosphates for a clinical repair of damaged bones and teeth are also known. For example, a greater viability and a better proliferation of various types of cells were detected on smaller crystals of calcium orthophosphates. Thus, the nanodimensional and nanocrystalline forms of calcium orthophosphates have a great potential to revolutionize the field of hard tissue engineering starting from bone repair and augmentation to the controlled drug delivery devices. This paper reviews current state of knowledge and recent developments of this subject starting from the synthesis and characterization to biomedical and clinical applications. More to the point, this review provides possible directions of future research and development.

Inhibitors of tripeptidyl peptidase II. 3. Derivation of butabindide by successive structure optimizations leading to a potential general approach to designing exopeptidase inhibitors.

PubMed

Ganellin, C Robin; Bishop, Paul B; Bambal, Ramesh B; Chan, Suzanne M T; Leblond, Bertrand; Moore, Andrew N J; Zhao, Lihua; Bourgeat, Pierre; Rose, Christiane; Vargas, Froylan; Schwartz, Jean-Charles

2005-11-17

The cholecystokinin-8 (CCK-8)-inactivating peptidase is a serine peptidase that has been shown to be a membrane-bound isoform of tripeptidyl peptidase II (EC 3.4.14.10). It cleaves the neurotransmitter CCK-8 sulfate at the Met-Gly bond to give Asp-Tyr(SO3H)-Met-OH + Gly-Trp-Met-Asp-Phe-NH2. Starting from Val-Pro-NHBu, a dipeptide of submicromolar affinity that had previously been generated to serve as a lead, successive optimization at P3, P1, and then P2 gave Abu-Pro-NHBu (18, Ki = 80 nM). Further transformation (by making a benzologue) gave the indoline analogue, butabindide (33) as a reversible inhibitor having nanomolar affinity (Ki = 7 nM). Retrospective analysis suggested the possibility of a general approach to designing exopeptidase inhibitors starting from the structure of the first hydrolysis product. Application of this approach to CCK-8 led to Abu-Phe-NHBu (37), but this only had Ki = 9.4 microM. Molecular modeling, to determine the minimum energy conformations and explain the 1000-fold better affinity of butabindide, indicated that 37 cannot access the likely active conformation of butabindide.

Bis[(1S)-1 4-azanediyl-1-(9-deazaadenin-9-yl)-1 4-dideoxy-5-methylsulfanyl-D-ribitol] tetrakis(hydrochloride) monohydrate: structure DFT energy and ligand docking results of a potent methylthioadenosine phosphorylase inhibitor found in different

DOE Office of Scientific and Technical Information (OSTI.GOV)

G Gainsford; G Evans; K Johnston

2011-12-31

The title compound, abbreviated as 5'ThiomethylImmA, is a potent inhibitor of methylthioadenosine phosphorylase [Singh et al. (2004). Biochemistry, 43, 9-18]. The synchrotron study reported here shows that the hydrochloride salt crystallizes with two independent, nearly superimposable, dications as a monohydrate with formula 2C{sub 12}H{sub 19}N{sub 5}O{sub 2}S{sup 2+}{center_dot}4Cl{sup -}{center_dot}H{sub 2}O. Hydrogen bonding utilizing the H atoms of the dication is found to favor certain molecular conformations in the salt, which are significantly different from those found as bound in the enzyme. Ligand docking studies starting from either of these dications or related neutral structures successfully place the conformationally revised structuresmore » in the enzyme active site but only under particular hydrogen-bonding and molecular flexibility criteria. Density functional theory calculations verify the energy similarity of the indendent cations and confirm the significant energy cost of the required conformation change to the enzyme bound form. The results suggest the using crystallographically determined free ligand coordinates as starting parameters for modelling may have serious limitations.« less

Experimentally Shocked and Altered Basalt: Laboratory Analogs for Calibration of Mars Remote Sensing and In Situ Data

NASA Technical Reports Server (NTRS)

Bell, M. S.

2015-01-01

Calciumphosphate (likely chloroapatite) is formed in the alteration experiments and is more abundant in the altered and shocked sample probably due to increased surface area exposed to alteration fluids resulting from shock damage in the form of both brittle and structural deformation to the starting material (Figs 1 & 3). Apatite forms in basic conditions so the closed system alteration experiment must be buffered by the basalt starting material to create a fluid chemistry environment evolving from neutral at the start to alkaline after 21 days at 160 C. Plagioclase feldspar in the unshocked sample (Fig. 2) has undergone a solid-state transformation to maskelynite, a disordered phase that is not manifest in the XRD pattern of the shocked sample (Fig.4). Olivine and ulvospinel that are present in the starting material can be detected by XRD in the shocked and altered sample (Fig. 4). Tungsten from the sample holder used in the shock experiments dominates the XRD pattern of the shocked and altered sample (Fig. 4). Samples were weighed after the alteration experiments to determine mass loss and predict the amount of material available for the planned analyses from the shock experiments. Within the constraints of these experiments, mass loss is negligible. The samples will next be characterized by Moessbauer and Vis-Near IR spectroscopy, the results of which will be compared to the Mars Exploration Rovers and Mars Reconnaissance Orbiter data sets respectively.

Experimentally Shocked and Altered Basalt: Laboratory Analogs for Calibration of Mars Remote Sensing and In Situ Data

NASA Technical Reports Server (NTRS)

Bell, M. S.

2015-01-01

Calcium phosphate (likely chloroapatite) is formed in the alteration experiments and is more abundant in the altered and shocked sample probably due to increased surface area exposed to alteration fluids resulting from shock damage in the form of both brittle and structural deformation to the starting material (Figs 1 & 3). Apatite forms in basic conditions so the closed system alteration experiment must be buffered by the basalt starting material to create a fluid chemistry environment evolving from neutral at the start to alkaline after 21 days at 160 degrees Centigrade. Plagioclase feldspar in the unshocked sample (Fig. 2) has undergone a solid-state transformation to maskelynite, a disordered phase that is not manifest in the X-ray diffraction pattern of the shocked sample (Fig.4). Olivine and ulvospinel that are present in the starting material can be detected by X-ray diffraction in the shocked and altered sample (Fig. 4). Tungsten from the sample holder used in the shock experiments dominates the X-ray diffraction pattern of the shocked and altered sample (Fig. 4). Samples were weighed after the alteration experiments to determine mass loss and predict the amount of material available for the planned analyses from the shock experiments. Within the constraints of these experiments, mass loss is negligible. The samples will next be characterized by Moessbauer and Vis-Near Infrared spectroscopy, the results of which will be compared to the Mars Exploration Rovers and Mars Reconnaissance Orbiter data sets respectively.

Comparative study on power generation of dual-cathode microbial fuel cell according to polarization methods.

PubMed

Lee, Kang-yu; Ryu, Wyan-seuk; Cho, Sung-il; Lim, Kyeong-ho

2015-11-01

Microbial fuel cells (MFCs) exist in various forms depending on the type of pollutant to be removed and the expected performance. Dual-cathode MFCs, with their simple structure, are capable of removing both organic matter and nitrogen. Moreover, various methods are available for the collection of polarization data, which can be used to calculate the maximum power density, an important factor of MFCs. Many researchers prefer the method of varying the external resistance in a single-cycle due to the short measurement time and high accuracy. This study compared power densities of dual-cathode MFCs in a single-cycle with values calculated over multi-cycles to determine the optimal polarization method. External resistance was varied from high to low and vice versa in the single-cycle, to calculate power density. External resistance was organized in descending order with initial start-up at open circuit voltage (OCV), and then it was organized in descending order again after the initial start-up at 1000 Ω. As a result, power density was underestimated at the anoxic cathode when the external resistance was varied from low to high, and overestimated at the aerobic cathode and anoxic cathode when external resistance at OCV was reduced following initial start-up. In calculating the power densities of dual-cathode MFCs, this paper recommends the method of gradually reducing the external resistance after initial start-up with high external resistance. Copyright © 2015 Elsevier Ltd. All rights reserved.

76 FR 14841 - Head Start Program

Federal Register 2010, 2011, 2012, 2013, 2014

2011-03-18

... based on that information, the person has determined the pregnant woman or child to be eligible for... pregnant women who are ineligible for participation in Head Start or Early Head Start programs are enrolled... women from such families in recognition of the mounting evidence that the earliest years matter a great...

13 CFR 305.11 - Contract awards; early construction start.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 13 Business Credit and Assistance 1 2010-01-01 2010-01-01 false Contract awards; early construction start. 305.11 Section 305.11 Business Credit and Assistance ECONOMIC DEVELOPMENT ADMINISTRATION... § 305.11 Contract awards; early construction start. EDA must determine that the award of all contracts...

13 CFR 305.11 - Contract awards; early construction start.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 13 Business Credit and Assistance 1 2011-01-01 2011-01-01 false Contract awards; early construction start. 305.11 Section 305.11 Business Credit and Assistance ECONOMIC DEVELOPMENT ADMINISTRATION... § 305.11 Contract awards; early construction start. EDA must determine that the award of all contracts...

45 CFR 1305.3 - Determining community strengths and needs.

Code of Federal Regulations, 2013 CFR

2013-10-01

... grantee must identify its proposed service area in its Head Start grant application and define it by... regarding the education, health, nutrition and social service needs of Head Start eligible children and their families; (5) The education, health, nutrition and social service needs of Head Start eligible...

45 CFR 1305.3 - Determining community strengths and needs.

Code of Federal Regulations, 2010 CFR

2010-10-01

... grantee must identify its proposed service area in its Head Start grant application and define it by... regarding the education, health, nutrition and social service needs of Head Start eligible children and their families; (5) The education, health, nutrition and social service needs of Head Start eligible...

45 CFR 1305.3 - Determining community strengths and needs.

Code of Federal Regulations, 2012 CFR

2012-10-01

... grantee must identify its proposed service area in its Head Start grant application and define it by... regarding the education, health, nutrition and social service needs of Head Start eligible children and their families; (5) The education, health, nutrition and social service needs of Head Start eligible...

45 CFR 1305.3 - Determining community strengths and needs.

Code of Federal Regulations, 2011 CFR

2011-10-01

... grantee must identify its proposed service area in its Head Start grant application and define it by... regarding the education, health, nutrition and social service needs of Head Start eligible children and their families; (5) The education, health, nutrition and social service needs of Head Start eligible...

45 CFR 1305.3 - Determining community strengths and needs.

Code of Federal Regulations, 2014 CFR

2014-10-01

... grantee must identify its proposed service area in its Head Start grant application and define it by... regarding the education, health, nutrition and social service needs of Head Start eligible children and their families; (5) The education, health, nutrition and social service needs of Head Start eligible...

Three-dimensional electron diffraction as a complementary technique to powder X-ray diffraction for phase identification and structure solution of powders.

PubMed

Yun, Yifeng; Zou, Xiaodong; Hovmöller, Sven; Wan, Wei

2015-03-01

Phase identification and structure determination are important and widely used techniques in chemistry, physics and materials science. Recently, two methods for automated three-dimensional electron diffraction (ED) data collection, namely automated diffraction tomography (ADT) and rotation electron diffraction (RED), have been developed. Compared with X-ray diffraction (XRD) and two-dimensional zonal ED, three-dimensional ED methods have many advantages in identifying phases and determining unknown structures. Almost complete three-dimensional ED data can be collected using the ADT and RED methods. Since each ED pattern is usually measured off the zone axes by three-dimensional ED methods, dynamic effects are much reduced compared with zonal ED patterns. Data collection is easy and fast, and can start at any arbitrary orientation of the crystal, which facilitates automation. Three-dimensional ED is a powerful technique for structure identification and structure solution from individual nano- or micron-sized particles, while powder X-ray diffraction (PXRD) provides information from all phases present in a sample. ED suffers from dynamic scattering, while PXRD data are kinematic. Three-dimensional ED methods and PXRD are complementary and their combinations are promising for studying multiphase samples and complicated crystal structures. Here, two three-dimensional ED methods, ADT and RED, are described. Examples are given of combinations of three-dimensional ED methods and PXRD for phase identification and structure determination over a large number of different materials, from Ni-Se-O-Cl crystals, zeolites, germanates, metal-organic frameworks and organic compounds to intermetallics with modulated structures. It is shown that three-dimensional ED is now as feasible as X-ray diffraction for phase identification and structure solution, but still needs further development in order to be as accurate as X-ray diffraction. It is expected that three-dimensional ED methods will become crucially important in the near future.

Solution structure of a DNA decamer containing the antiviral drug ganciclovir: combined use of NMR, restrained molecular dynamics, and full relaxation matrix refinement.

PubMed

Foti, M; Marshalko, S; Schurter, E; Kumar, S; Beardsley, G P; Schweitzer, B I

1997-05-06

The nucleoside analog 9-[(1,3-dihydroxy-2-propoxy)methyl]guanine (ganciclovir, DHPG) is an antiviral drug that is used in the treatment of a variety of herpes viruses in immunocompromised patients and in a gene therapy protocol that has shown promising activity for the treatment of cancer. To probe the structural effects of ganciclovir when incorporated into DNA, we determined and compared the solution structure of a modified ganciclovir-containing decamer duplex [d(CTG)(ganciclovir)d(ATCCAG)]2 and a control duplex d[(CTGGATCCAG)]2 using nuclear magnetic resonance techniques. 1H and 31P resonances in both duplexes were assigned using a combination of 2-D 1H and 31P NMR experiments. Proton-proton distances determined from NOESY data and dihedral angles determined from DQF-COSY data were used in restrained molecular dynamics simulations starting from canonical A- and B-form DNA models. Both the control and ganciclovir sets of simulations converged to B-type structures. These structures were subjected to full relaxation matrix refinement to produce final structures that were in excellent agreement with the observed NOE intensities. Examination of the final ganciclovir-containing structures reveals that the base of the ganciclovir residue is hydrogen bonded to its complementary dC and is stacked in the helix; in fact, the base of ganciclovir exhibits increased stacking with the 5' base relative to the control. Interestingly, some of the most significant distortions in the structures occur 3' to the lesion site, including a noticeable kink in the sugar-phosphate backbone at this position. Further examination reveals that the backbone conformation, sugar pucker, and glycosidic torsion angle of the residue 3' to the lesion site all indicate an A-type conformation at this position. A possible correlation of these structural findings with results obtained from earlier biochemical studies will be discussed.

Subsurface Structure Determination of Geotermal Area in Siogung-ogung Samosir District by Using Magnetic Method

NASA Astrophysics Data System (ADS)

Tampubolon, Togi; Hutahaean, Juniar; Siregar, Suryani N. J.

2018-03-01

Underwater research often uses geomagnets. It is one of the geophysical methods for measuring magnetic field variations. This research was done to identify how the subsurface rock structure is and determine kinds of rock based on its susceptibility value in Siogung-ogung geothermal area, Pangururan, Samosir District. The tool measurement of total magnetic field called Proton Precission Magnetometer, positioning using Global Position System, and north axis determination using geological compass. Data collection was done randomly with total 51 measuring points obtained. Data analysis started with International geomagnetics Reference Field correction to obtain the total magnetic field anomaly. Then, the data analysis of total magnetic anomaly was done by using surfer program 12. To get a magnetic anomaly cross section used Magdc For Windows program. Magnetic measurement results indicated that the variation of magnetic field strength in each point with the lowest magnetic intensity value of 41785.67 nano tesla. The highest magnetic intensity value is 43140, 33. From the results of qualitative interpretation, the magnetic anomaly value is at -200.92 to 1154.45 whereas the quantitative interpretive results of model show the existence of degradation and andesitic rocks, with the value of susceptibility

Mechanistic insights into iron catalyzed dehydrogenation of formic acid: β-hydride elimination vs. direct hydride transfer.

PubMed

Yang, Xinzheng

2013-09-07

Density functional theory calculations reveal a complete reaction mechanism with detailed energy profiles and transition state structures for the dehydrogenation of formic acid catalyzed by an iron complex, [P(CH2CH2PPh2)3FeH](+). In the cationic reaction pathway, a β-hydride elimination process is confirmed to be the rate-determining step in this catalytic reaction. A potential reaction pathway starting with a direct hydride transfer from HCOO(-) to Fe is found to be possible, but slightly less favorable than the catalytic cycle with a β-hydride elimination step.

InGaAs/InAlAs Double Quantum Wells as Starting Structures for Quantum Logic Gates

NASA Astrophysics Data System (ADS)

Marchewka, M.; Sheregii, E. M.

2011-12-01

The detection of both symmetric and anti-symmetric electron states in DQWs by an optical method is described in this paper. Values of the symmetric and anti-symmetric splitting (SAS-gap) determined in this way are used for interpretation of the beating effect in the SdH oscillations observed at low temperatures in the external magnetic field. SAS-splitting of electron states in DQWs clearly exists at room temperature and electrons in symmetric and anti-symmetric states have different statistics so these states can be identified in electron transport.

Structure solution of DNA-binding proteins and complexes with ARCIMBOLDO libraries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pröpper, Kevin; Instituto de Biologia Molecular de Barcelona; Meindl, Kathrin

2014-06-01

The structure solution of DNA-binding protein structures and complexes based on the combination of location of DNA-binding protein motif fragments with density modification in a multi-solution frame is described. Protein–DNA interactions play a major role in all aspects of genetic activity within an organism, such as transcription, packaging, rearrangement, replication and repair. The molecular detail of protein–DNA interactions can be best visualized through crystallography, and structures emphasizing insight into the principles of binding and base-sequence recognition are essential to understanding the subtleties of the underlying mechanisms. An increasing number of high-quality DNA-binding protein structure determinations have been witnessed despite themore » fact that the crystallographic particularities of nucleic acids tend to pose specific challenges to methods primarily developed for proteins. Crystallographic structure solution of protein–DNA complexes therefore remains a challenging area that is in need of optimized experimental and computational methods. The potential of the structure-solution program ARCIMBOLDO for the solution of protein–DNA complexes has therefore been assessed. The method is based on the combination of locating small, very accurate fragments using the program Phaser and density modification with the program SHELXE. Whereas for typical proteins main-chain α-helices provide the ideal, almost ubiquitous, small fragments to start searches, in the case of DNA complexes the binding motifs and DNA double helix constitute suitable search fragments. The aim of this work is to provide an effective library of search fragments as well as to determine the optimal ARCIMBOLDO strategy for the solution of this class of structures.« less

Loop Heat Pipe Startup Behaviors

NASA Technical Reports Server (NTRS)

Ku, Jentung

2014-01-01

A loop heat pipe must start successfully before it can commence its service. The start-up transient represents one of the most complex phenomena in the loop heat pipe operation. This paper discusses various aspects of loop heat pipe start-up behaviors. Topics include the four start-up scenarios, the initial fluid distribution between the evaporator and reservoir that determines the start-up scenario, factors that affect the fluid distribution between the evaporator and reservoir, difficulties encountered during the low power start-up, and methods to enhance the start-up success. Also addressed are the thermodynamic constraint between the evaporator and reservoir in the loop heat pipe operation, the superheat requirement for nucleate boiling, pressure spike and pressure surge during the start-up transient, and repeated cycles of loop start-up andshutdown under certain conditions.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Diaz, A.; Valdez, V; Rudino-Pinera, E

Neurospora crassa has two large-subunit catalases, CAT-1 and CAT-3. CAT-1 is associated with non-growing cells and accumulates particularly in asexual spores; CAT-3 is associated with growing cells and is induced under different stress conditions. It is our interest to elucidate the structure-function relationships in large-subunit catalases. Here we have determined the CAT-3 crystal structure and compared it with the previously determined CAT-1 structure. Similar to CAT-1, CAT-3 hydrogen peroxide (H{sub 2}O{sub 2}) saturation kinetics exhibited two components, consistent with the existence of two active sites: one saturated in the millimolar range and the other in the molar range. In themore » CAT-1 structure, we found three interesting features related to its unusual kinetics: (a) a constriction in the channel that conveys H{sub 2}O{sub 2} to the active site; (b) a covalent bond between the tyrosine, which forms the fifth coordination bound to the iron of the heme, and a vicinal cysteine; (c) oxidation of the pyrrole ring III to form a cis-hydroxyl group in C5 and a cis-{gamma}-spirolactone in C6. The site of heme oxidation marks the starts of the central channel that communicates to the central cavity and the shortest way products can exit the active site. CAT-3 has a similar constriction in its major channel, which could function as a gating system regulated by the H{sub 2}O{sub 2} concentration before the gate. CAT-3 functional tyrosine is not covalently bonded, but has instead the electron relay mechanism described for the human catalase to divert electrons from it. Pyrrole ring III in CAT-3 is not oxidized as it is in other large-subunit catalases whose structure has been determined. Different in CAT-3 from these enzymes is an occupied central cavity. Results presented here indicate that CAT-3 and CAT-1 enzymes represent a functional group of catalases with distinctive structural characteristics that determine similar kinetics.« less

Structure stabilization in starch-quinoa bran doughs: The role of water availability and gelatinization.

PubMed

Föste, Maike; Jekle, Mario; Becker, Thomas

2017-10-15

Bran is a promising ingredient for nutritional fortification in starch-based dough systems. However its incorporation is a technological challenge favoring a shift in dough functionality. The objective of this study was to elucidate the impact of bran on baking performance independent of dough firmness and start of gelatinization. Therefore, corn starch was replaced by quinoa bran (10% to 50%) and water addition (80-110g/100g flour) was standardized on a fixed complex shear modulus (G*) and start of gelatinization (T Onset ) based on a corn starch reference dough. A destabilizing effect by bran particles was counteracted in corn starch dough by adjusting the water content up to 110 g/100g flour. Moreover, a negative correlation between T Onset and loaf volume was determined (r=- 0.9042), thus an early T Onset should be aspired in order to prevent gas release and to stabilize corn starch- quinoa bran dough. Copyright © 2017 Elsevier Ltd. All rights reserved.

The complete mitochondrial genome of the Longnose skate: Raja rhina (Rajiformes, Rajidae).

PubMed

Jeong, Dageum; Lee, Youn-Ho

2015-02-01

The complete sequence of mitochondrial DNA of a longnose skate, Raja rhina was determined for the first time. It is 16,910 bp in length containing 2 rRNA, 22 tRNA and 13 protein coding genes with the same gene order and structure as those of other Rajidae species. The nucleotide of L-strand is composed of 30.1% A, 27.2% C, 28.5% T and 14.2% G, showing a slight A + T bias. The G is the least used base and markedly lower at the third codon position (5.4%). Twelve of the 13 protein coding genes use ATG as their start codon while the COX1 starts with GTG. As for stop codon, only ND4 shows incomplete stop codon TA. This mitogenome is the first report for a species of the genus Raja, and providing a valuable resource of genetic information for understanding the phylogenetic relationship and the evolution of the genus Raja as well as the family, Rajidae.

Complete mitochondrial genome of the Yellownose skate: Zearaja chilensis (Rajiformes, Rajidae).

PubMed

Jeong, Dageum; Lee, Youn-Ho

2016-01-01

The complete sequence of mitochondrial DNA of a Yellownose skate, Zearaja chilensis was determined for the first time. It is 16,909 bp in length covering 2 rRNA, 22 tRNA and 13 protein coding genes with the identical gene order and structure as those of other Rajidae species. The nucleotide of L-strand is composed of low G (14.3%), and slightly high A + T (58.9%) nucleotides. The strong codon usage bias against the use of G (6.0%) is found at the third codon positions. Twelve of the 13 protein coding genes use ATG as the start codon while COX1 starts with GTG. As for the stop codon, only ND4 shows an incomplete stop codon TA. This is the first report of the mitogenome for a species in the genus Zearaja, providing a valuable source of genetic information on the evolution of the family Rajidae and the genus Zearaja as well as for establishment of a sustainble fishery management plan of the species.

Complete mitochondrial genome of yellow meal worm(Tenebrio molitor)

PubMed Central

LIU, Li-Na; WANG, Cheng-Ye

2014-01-01

The yellow meal worm(Tenebrio molitor L.) is an important resource insect typically used as animal feed additive. It is also widely used for biological research. The first complete mitochondrial genome of T. molitor was determined for the first time by long PCR and conserved primer walking approaches. The results showed that the entire mitogenome of T. molitor was 15 785 bp long, with 72.35% A+T content [deposited in GenBank with accession number KF418153]. The gene order and orientation were the same as the most common type suggested as ancestral for insects. Two protein-coding genes used atypical start codons(CTA in ND2 and AAT in COX1), and the remaining 11 protein-coding genes started with a typical insect initiation codon ATN. All tRNAs showed standard clover-leaf structure, except for tRNASer(AGN), which lacked a dihydrouridine(DHU) arm. The newly added T. molitor mitogenome could provide information for future studies on yellow meal worm. PMID:25465087

Complete mitochondrial genome of yellow meal worm (Tenebrio molitor).

PubMed

Liu, Li-Na; Wang, Cheng-Ye

2014-11-18

The yellow meal worm (Tenebrio molitor L.) is an important resource insect typically used as animal feed additive. It is also widely used for biological research. The first complete mitochondrial genome of T. molitor was determined for the first time by long PCR and conserved primer walking approaches. The results showed that the entire mitogenome of T. molitor was 15 785 bp long, with 72.35% A+T content [deposited in GenBank with accession number KF418153]. The gene order and orientation were the same as the most common type suggested as ancestral for insects. Two protein-coding genes used atypical start codons (CTA in ND2 and AAT in COX1), and the remaining 11 protein-coding genes started with a typical insect initiation codon ATN. All tRNAs showed standard clover-leaf structure, except for tRNA(Ser) (AGN), which lacked a dihydrouridine (DHU) arm. The newly added T. molitor mitogenome could provide information for future studies on yellow meal worm.

Factor structure of the pictorial scale of perceived competence and social acceptance with two pre-elementary samples.

PubMed

Mantzicopoulos, Panayota; French, Brian F; Maller, Susan J

2004-01-01

Competing models of the factorial structure of the Pictorial Scale of Perceived Competence and Social Acceptance (PSPCSA) were tested for fit using multisample confirmatory factor analysis. The best fitting model was tested for invariance (a) across samples of middle-class (n = 251) and economically disadvantaged (Head Start, n = 117) kindergarten children (whose ages ranged from 67 to 86 months), and (b) over time (at the end of preschool and kindergarten) for the Head Start sample. For kindergarten children, regardless of socioeconomic status, the factor structure of the PSPCSA was consistent with the 2-factor model of Competence and Acceptance. This model also fit reasonably well for Head Start children at the end of their preschool year. However, in addition to providing broad support for the dimensionality of the measure, our findings highlight important concerns about the PSPCSA. Copyright 2004 Society for Research in Child Development, Inc.

Molecular dynamics correctly models the unusual major conformation of the GAGU RNA internal loop and with NMR reveals an unusual minor conformation.

PubMed

Spasic, Aleksandar; Kennedy, Scott D; Needham, Laura; Manoharan, Muthiah; Kierzek, Ryszard; Turner, Douglas H; Mathews, David H

2018-05-01

The RNA "GAGU" duplex, (5'GAC GAGU GUCA) 2 , contains the internal loop (5'-GAGU-3') 2 , which has two conformations in solution as determined by NMR spectroscopy. The major conformation has a loop structure consisting of trans -Watson-Crick/Hoogsteen GG pairs, A residues stacked on each other, U residues bulged outside the helix, and all sugars with a C2'- endo conformation. This differs markedly from the internal loops, (5'-G AG C-3') 2 , (5'-A AG U-3') 2 , and (5'-UAGG-3') 2 , which all have cis -Watson-Crick/Watson-Crick AG "imino" pairs flanked by cis -Watson-Crick/Watson-Crick canonical pairs resulting in maximal hydrogen bonding. Here, molecular dynamics was used to test whether the Amber force field (ff99 + bsc0 + OL3) approximates molecular interactions well enough to keep stable the unexpected conformation of the GAGU major duplex structure and the NMR structures of the duplexes containing (5'-G AG C-3') 2 , (5'-A AG U-3') 2 , and (5'-U AG G-3') 2 internal loops. One-microsecond simulations were repeated four times for each of the duplexes starting in their NMR conformations. With the exception of (5'-UAGG-3') 2 , equivalent simulations were also run starting with alternative conformations. Results indicate that the Amber force field keeps the NMR conformations of the duplexes stable for at least 1 µsec. They also demonstrate an unexpected minor conformation for the (5'-GAGU-3') 2 loop that is consistent with newly measured NMR spectra of duplexes with natural and modified nucleotides. Thus, unrestrained simulations led to the determination of the previously unknown minor conformation. The stability of the native (5'-GAGU-3') 2 internal loop as compared to other loops can be explained by changes in hydrogen bonding and stacking as the flanking bases are changed. © 2018 Spasic et al.; Published by Cold Spring Harbor Laboratory Press for the RNA Society.

40 CFR 63.5425 - When must I start recordkeeping to determine my compliance ratio?

Code of Federal Regulations, 2012 CFR

2012-07-01

...) and (2) of this section: (1) If the startup of your new or reconstructed affected source is before... February 27, 2002. (2) If the startup of your new or reconstructed affected source is after February 27, 2002, then you must start recordkeeping to determine your compliance ratio upon startup of your...

40 CFR 63.5425 - When must I start recordkeeping to determine my compliance ratio?

Code of Federal Regulations, 2013 CFR

2013-07-01

...) and (2) of this section: (1) If the startup of your new or reconstructed affected source is before... February 27, 2002. (2) If the startup of your new or reconstructed affected source is after February 27, 2002, then you must start recordkeeping to determine your compliance ratio upon startup of your...

40 CFR 63.5425 - When must I start recordkeeping to determine my compliance ratio?

Code of Federal Regulations, 2011 CFR

2011-07-01

... this section: (1) If the startup of your new or reconstructed affected source is before February 27..., 2002. (2) If the startup of your new or reconstructed affected source is after February 27, 2002, then you must start recordkeeping to determine your compliance ratio upon startup of your affected source...

40 CFR 63.5425 - When must I start recordkeeping to determine my compliance ratio?

Code of Federal Regulations, 2010 CFR

2010-07-01

... this section: (1) If the startup of your new or reconstructed affected source is before February 27..., 2002. (2) If the startup of your new or reconstructed affected source is after February 27, 2002, then you must start recordkeeping to determine your compliance ratio upon startup of your affected source...

40 CFR 63.5425 - When must I start recordkeeping to determine my compliance ratio?

Code of Federal Regulations, 2014 CFR

2014-07-01

...) and (2) of this section: (1) If the startup of your new or reconstructed affected source is before... February 27, 2002. (2) If the startup of your new or reconstructed affected source is after February 27, 2002, then you must start recordkeeping to determine your compliance ratio upon startup of your...

In situ observation of self-propagating high temperature syntheses of Ta5Si3, Ti5Si3 and TiB2 by proton and X-ray radiography

NASA Astrophysics Data System (ADS)

Bernert, T.; Winkler, B.; Haussühl, E.; Trouw, F.; Vogel, S. C.; Hurd, A. J.; Smilowitz, L.; Henson, B. F.; Merrill, F. E.; Morris, C. L.; Mariam, F. G.; Saunders, A.; Juarez-Arellano, E. A.

2013-08-01

Self-propagating high temperature reactions of tantalum and titanium with silicon and titanium with boron were studied using proton and X-ray radiography, small-angle neutron scattering, neutron time-of-flight, X-ray and neutron diffraction, dilatometry and video recording. We show that radiography allows the observation of the propagation of the flame front in all investigated systems and the determination of the widths of the burning zones. X-ray and neutron diffraction showed that the reaction products consisted of ≈90 wt% of the main phase and one or two secondary phases. For the reaction 5Ti + 3Si → Ti5Si3 flame front velocities of 7.1(3)-34.2(4) mm/s were determined depending on the concentration of a retardant added to the starting material, the geometry and the green density of the samples. The flame front width was determined to be 1.17(4)-1.82(8) mm and depends exponentially on the flame front velocity. Similarly, for the reaction Ti + 2B → TiB2 flame front velocities of 15(2)-26.6(4) mm/s were determined, while for a 5Ta + 3Si → Ta5Si3 reaction the flame front velocity was 7.05(4) mm/s. The micro structure of the product phase Ta5Si3 shows no texture. From SANS measurements the dependence of the specific surface of the product phase on the particle sizes of the starting materials was studied.

Patterns And Determinants Of Breast Feeding Among Mother Infant Pairs In Dera Ghazi Khan, Pakistan.

PubMed

Khan, Moazzam Ali; Qureshi, Zubia; Khan, Kauser Aftab; Gill, Fouzia Nadeem

2016-01-01

Proper breastfeeding practices are effective ways for reducing childhood morbidity and mortality. The objective of the present study was to determine the patterns and explore the determinants associated with breast feeding practices among the nursing women in Dera Ghazi Khan. A cross sectional study was conducted on randomly selected lactating mother infant pairs in Dera Ghazi Khan. Structured questionnaire was used for data collection. Analysis was done by using SPSS, chi square test was applied to see the association between breast feeding practices and its determinants such as knowledge of breast feeding practices. Majority 372 (93%) of mothers mentioned that they had ever breastfed the youngest child. About 292 (73%) mothers gave colostrum to the child, and 48 (12%) exclusively breastfed. Weaning babies before four month of age was practiced by 84 (21%) of the mothers, 120 (55%) mothers started weaning at 4-6 months of child age, while 72 (18%) started to give additional food after baby turned six months old. Out of total 276 (69%) mothers reported that they had knowledge regarding breast feeding. Significant association was found between knowledge of breastfeeding and initiation and Exclusive Breast Feeding (EBF) practices (p-values <0.05). Income, family type, mode of delivery and assistance for child were significantly associated with initiation of breastfeeding within one hour after birth (p-value <0.001). Breast feeding practices in the studied area were not up to the mark. There is a strong need to improve the breastfeeding practices by Behavior Change Communication.

Stereoisomers Separation

NASA Astrophysics Data System (ADS)

Wieczorek, Piotr

The use of capillary electrophoresis for enantiomer separation and optical purity determination is presented. The contents start with basic information about the nature of stereoizomers and the mechanism of enantioseparation using capillary electrophoresis techniques. The molecules to be separated show identical chemical structure and electrochemical behavior. Therefore, the chiral recognition of enantiomers is possible only by bonding to chiral selector and the separation based on very small differences in complexation energies of diastereomer complexes formed. This method is useful for this purpose due to the fact that different compounds can be used as chiral selectors. The mostly used chiral selectors like cyclodextrins, crown ethers, chiral surfactants, macrocyclic antibiotics, transition metal complexes, natural, and synthetic polymers and their application for this purpose is also discussed. Finally, examples of practical applications of electromigration techniques for enantiomers separation and determination are presented.

A Practical Approach to Protein Crystallography.

PubMed

Ilari, Andrea; Savino, Carmelinda

2017-01-01

Macromolecular crystallography is a powerful tool for structural biology. The resolution of a protein crystal structure is becoming much easier than in the past, thanks to developments in computing, automation of crystallization techniques and high-flux synchrotron sources to collect diffraction datasets. The aim of this chapter is to provide practical procedures to determine a protein crystal structure, illustrating the new techniques, experimental methods, and software that have made protein crystallography a tool accessible to a larger scientific community.It is impossible to give more than a taste of what the X-ray crystallographic technique entails in one brief chapter and there are different ways to solve a protein structure. Since the number of structures available in the Protein Data Bank (PDB) is becoming ever larger (the protein data bank now contains more than 100,000 entries) and therefore the probability to find a good model to solve the structure is ever increasing, we focus our attention on the Molecular Replacement method. Indeed, whenever applicable, this method allows the resolution of macromolecular structures starting from a single data set and a search model downloaded from the PDB, with the aid only of computer work.

Study of structural reliability of existing concrete structures

NASA Astrophysics Data System (ADS)

Druķis, P.; Gaile, L.; Valtere, K.; Pakrastiņš, L.; Goremikins, V.

2017-10-01

Structural reliability of buildings has become an important issue after the collapse of a shopping center in Riga 21.11.2013, caused the death of 54 people. The reliability of a building is the practice of designing, constructing, operating, maintaining and removing buildings in ways that ensure maintained health, ward suffered injuries or death due to use of the building. Evaluation and improvement of existing buildings is becoming more and more important. For a large part of existing buildings, the design life has been reached or will be reached in the near future. The structures of these buildings need to be reassessed in order to find out whether the safety requirements are met. The safety requirements provided by the Eurocodes are a starting point for the assessment of safety. However, it would be uneconomical to require all existing buildings and structures to comply fully with these new codes and corresponding safety levels, therefore the assessment of existing buildings differs with each design situation. This case study describes the simple and practical procedure of determination of minimal reliability index β of existing concrete structures designed by different codes than Eurocodes and allows to reassess the actual reliability level of different structural elements of existing buildings under design load.

The ins and outs of lncRNA structure: How, why and what comes next?

PubMed

Blythe, Amanda J; Fox, Archa H; Bond, Charles S

2016-01-01

The field of structural biology has the unique advantage of being able to provide a comprehensive picture of biological mechanisms at the molecular and atomic level. Long noncoding RNAs (lncRNAs) represent the new frontier in the molecular biology of complex organisms yet remain the least characterised of all the classes of RNA. Thousands of new lncRNAs are being reported each year yet very little structural data exists for this rapidly expanding field. The length of lncRNAs ranges from 200 nt to over 100 kb in length and they generally exhibit low cellular abundance. Therefore, obtaining sufficient quantities of lncRNA to use for structural analysis is challenging. However, as technologies develop structures of lncRNAs are starting to emerge providing important information regarding their mechanism of action. Here we review the current methods used to determine the structure of lncRNA and lncRNA:protein complexes and describe the significant contribution structural biology has and will make to the field of lncRNA research. This article is part of a Special Issue entitled: Clues to long noncoding RNA taxonomy1, edited by Dr. Tetsuro Hirose and Dr. Shinichi Nakagawa. Copyright © 2015 Elsevier B.V. All rights reserved.

Developing Service Plans: A Resource Manual for American Indian/Alaska Native Head Start/Early Head Start Grantees

ERIC Educational Resources Information Center

Academy for Educational Development, 2006

2006-01-01

This "Developing Service Plans" guide is a tool to assist grantees in the development of written service plans. It provides a structure that can be tailored to meet the needs of individual grantees. Services Plans are a management tool for planning, organizing and implementing Head Start program services to children and families. As stated in the…

Dissecting relative contributions of cis- and trans-determinants to nucleosome distribution by comparing Tetrahymena macronuclear and micronuclear chromatin.

PubMed

Xiong, Jie; Gao, Shan; Dui, Wen; Yang, Wentao; Chen, Xiao; Taverna, Sean D; Pearlman, Ronald E; Ashlock, Wendy; Miao, Wei; Liu, Yifan

2016-12-01

The ciliate protozoan Tetrahymena thermophila contains two types of structurally and functionally differentiated nuclei: the transcriptionally active somatic macronucleus (MAC) and the transcriptionally silent germ-line micronucleus (MIC). Here, we demonstrate that MAC features well-positioned nucleosomes downstream of transcription start sites and flanking splice sites. Transcription-associated trans-determinants promote nucleosome positioning in MAC. By contrast, nucleosomes in MIC are dramatically delocalized. Nucleosome occupancy in MAC and MIC are nonetheless highly correlated with each other, as well as with in vitro reconstitution and predictions based upon DNA sequence features, revealing unexpectedly strong contributions from cis-determinants. In particular, well-positioned nucleosomes are often matched with GC content oscillations. As many nucleosomes are coordinately accommodated by both cis- and trans-determinants, we propose that their distribution is shaped by the impact of these nucleosomes on the mutational and transcriptional landscape, and driven by evolutionary selection. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

[Development, physiology, and cell activity of bone].

PubMed

de Baat, P; Heijboer, M P; de Baat, C

2005-07-01

Bones are of crucial importance for the human body, providing skeletal support, serving as a home for the formation of haematopoietic cells, and reservoiring calcium and phosphate. Long bones develop by endochondral ossification. Flat bones develop by intramembranous ossification. Bone tissue contains hydroxyapatite and various extracellular proteins, producing bone matrix. Two biological mechanisms, determining the strength of bone, are modelling and remodelling. Modelling can change bone shape and size through bone formation by osteoblasts at some sites and through bone destruction by osteoclasts at other sites. Remodelling is bone turnover, also performed by osteoclasts and osteoblasts. The processes of modelling and remodelling are induced by mechanical loads, predominantly muscle loads. Osteoblasts develop from mesenchymal stem cells. Many stimulating factors are known to activate the differentiation. Mature osteoblasts synthesize bone matrix and may further differentiate into osteocytes. Osteocytes maintain structural bone integrity and allow bone to adapt to any mechanical and chemical stimulus. Osteoclasts derive from haematopoietic stem cells. A number of transcription and growth factors have been identified essential for osteoclast differentiation and function. Finally, there is a complex interaction between osteoblasts and osteoclasts. Bone destruction starts by attachment of osteoclasts to the bone surface. Following this, osteoclasts undergo specific morphological changes. The process of bone destruction starts by acid dissolution of hydroxyapatite. After that osteoclasts start to destruct the organic matrix.

Mechanical power curve measured in the wake of pied flycatchers indicates modulation of parasite power across flight speeds.

PubMed

Johansson, L Christoffer; Maeda, Masateru; Henningsson, Per; Hedenström, Anders

2018-01-01

How aerodynamic power required for animal flight varies with flight speed determines optimal speeds during foraging and migratory flight. Despite its relevance, aerodynamic power provides an elusive quantity to measure directly in animal flight. Here, we determine the aerodynamic power from wake velocity fields, measured using tomographical particle image velocimetry, of pied flycatchers flying freely in a wind tunnel. We find a shallow U-shaped power curve, which is flatter than expected by theory. Based on how the birds vary body angle with speed, we speculate that the shallow curve results from increased body drag coefficient and body frontal area at lower flight speeds. Including modulation of body drag in the model results in a more reasonable fit with data than the traditional model. From the wake structure, we also find a single starting vortex generated from the two wings during the downstroke across flight speeds (1-9 m s -1 ). This is accomplished by the arm wings interacting at the beginning of the downstroke, generating a unified starting vortex above the body of the bird. We interpret this as a mechanism resulting in a rather uniform downwash and low induced power, which can help explain the higher aerodynamic performance in birds compared with bats. © 2018 The Author(s).

A structured review of reasons for ecstasy use and related behaviours: pointers for future research

PubMed Central

Peters, Gjalt-Jorn Ygram; Kok, Gerjo

2009-01-01

Background While the health risks of using ecstasy warrant intervention development, a recent meta-analysis of determinants of ecstasy use identified a number of lacunae in the literature. Specifically, no studies were included that address behaviours other than 'using ecstasy' (e.g. 'trying out ecstasy' or 'ceasing ecstasy use'). However, because meta-analyses aim to integrate study results quantitatively, the resulting rigid exclusion criteria cause many studies to be discarded on the basis of their qualitative methodology. Such qualitative studies may nonetheless provide valuable insights to guide future research. To provide an overview of these insights regarding ecstasy use, the current study summarizes and combines what is known from qualitative and exploratory quantitative literature on ecstasy use. Methods The databases PsycINFO and MedLine were searched for publications reporting reasons for ecstasy use and related behaviour, and the results were structured and discussed per behaviour and compared over behaviours. Results Two main categories of reasons were found. The first category comprised reasons to start using ecstasy, use ecstasy, use ecstasy more often, and refrain from ceasing ecstasy use. The second category comprised reasons to refrain from starting to use ecstasy, use less ecstasy, and cease using ecstasy. Reasons for related behaviours within each of these two categories appear to differ, but not as substantially as between the two categories. A large number of reasons that were not yet explored in quantitative research emerged. Conclusion The current summary and combination of exploratory studies yields useful lists of reasons for each behaviour. Before these lists can inform interventions, however, they beg quantitative verification. Also, similarity of determinant configurations of different behaviours can be assessed by addressing determinants of several behaviours in one study. Another important finding is that meta-analytical integration of the literature may overlook important findings and implications. Thus, qualitative reviews remain useful instruments in setting the research agenda. PMID:19594926

Head Start Salaries: 1989-90 Staff Salary Survey.

ERIC Educational Resources Information Center

Collins, Raymond C.

A nationwide survey was conducted to determine the staff salaries of local Head Start programs during the first 2 months of 1990. Survey questions elicited: (1) background data on the Head Start agency, such as type of program, enrollment, budget, and number of staff; (2) information on the education component, including number of teachers, length…

Projecting housing starts and softwood lumber consumption in the United States

Treesearch

Jeffrey P. Prestemon; David N. Wear; Karen L. Abt; Robert C. Abt

2018-01-01

New residential construction is a primary user of wood products in the United States; therefore, wood products projections require understanding the determinants of housing starts. We model quarterly US total, single-family, and multifamily housing starts with several model specifications, using data from 1979 to 2008, and evaluate their...

Help Wanted: Exploring the Value of Entrepreneurial Mentoring at Start-Up

ERIC Educational Resources Information Center

Brodie, Jacqueline; Van Saane, Sebastiaan Huib; Osowska, Renata

2017-01-01

The purpose of the research presented in this article was to investigate the added value of mentoring for entrepreneurs during the start-up phase. This small-scale exploratory research focused on five start-up entrepreneurs in Scotland to determine the entrepreneurs' perceptions regarding the "added" value of their mentoring support. To…

Asthma Management Practices and Education Needs of Head Start Directors and Staff.

ERIC Educational Resources Information Center

Huss, Karen; Winkelstein, Marilyn; Calabrese, Barbara; Butz, Arlene; Reshef, Shoshana; Rand, Cynthia; Gilpin, Adele

2002-01-01

Surveyed Baltimore Head Start directors and staff participating in an asthma education intervention at 15 Head Start programs to determine their asthma management practices and education needs. Results revealed discrepancies between staff and directors regarding location of asthma medications and presence of asthma action plans in programs. Both…

45 CFR 1307.3 - Basis for determining whether a Head Start agency will be subject to an open competition.

Code of Federal Regulations, 2014 CFR

2014-10-01

...) Align with the Head Start Child Development and Early Learning Framework, State early learning... Public Welfare (Continued) OFFICE OF HUMAN DEVELOPMENT SERVICES, DEPARTMENT OF HEALTH AND HUMAN SERVICES THE ADMINISTRATION FOR CHILDREN, YOUTH AND FAMILIES, HEAD START PROGRAM POLICIES AND PROCEDURES FOR...

45 CFR 1307.3 - Basis for determining whether a Head Start agency will be subject to an open competition.

Code of Federal Regulations, 2012 CFR

2012-10-01

...) Align with the Head Start Child Development and Early Learning Framework, State early learning... Public Welfare (Continued) OFFICE OF HUMAN DEVELOPMENT SERVICES, DEPARTMENT OF HEALTH AND HUMAN SERVICES THE ADMINISTRATION FOR CHILDREN, YOUTH AND FAMILIES, HEAD START PROGRAM POLICIES AND PROCEDURES FOR...

45 CFR 1307.3 - Basis for determining whether a Head Start agency will be subject to an open competition.

Code of Federal Regulations, 2013 CFR

2013-10-01

...) Align with the Head Start Child Development and Early Learning Framework, State early learning... Public Welfare (Continued) OFFICE OF HUMAN DEVELOPMENT SERVICES, DEPARTMENT OF HEALTH AND HUMAN SERVICES THE ADMINISTRATION FOR CHILDREN, YOUTH AND FAMILIES, HEAD START PROGRAM POLICIES AND PROCEDURES FOR...

Head Start Impact on Social-Emotional Outcomes for Children with Disabilities

ERIC Educational Resources Information Center

Lee, Kyunghee; Calkins, Andrea; Shin, Tae Seob

2016-01-01

Objective: Using the Head Start Impact Study data, this study examines Head Start's impacts on social-emotional outcomes for children with disabilities. Method: Among 4,442 children, 570 children were reported to have disabilities. Ordinary least squares regression was used to determine whether the number of disabilities, having an individualized…

Starting Silicon-Ribbon Growth Automatically

NASA Technical Reports Server (NTRS)

Mchugh, J. P.

1984-01-01

Semiautomatic system starts growth of silicon sheets more reliably than system with purely manual control. Control signals for starting sheetcrystal growth consist of ramps (during which signal changes linearly from one value to another over preset time interval) and soaks (during which signal remains constant). Ramps and soaks for best temperature and pulling speed determined by experimentation.

Effect of a Starting Model on the Solution of a Travel Time Seismic Tomography Problem

NASA Astrophysics Data System (ADS)

Yanovskaya, T. B.; Medvedev, S. V.; Gobarenko, V. S.

2018-03-01

In the problems of three-dimensional (3D) travel time seismic tomography where the data are travel times of diving waves and the starting model is a system of plane layers where the velocity is a function of depth alone, the solution turns out to strongly depend on the selection of the starting model. This is due to the fact that in the different starting models, the rays between the same points can intersect different layers, which makes the tomography problem fundamentally nonlinear. This effect is demonstrated by the model example. Based on the same example, it is shown how the starting model should be selected to ensure a solution close to the true velocity distribution. The starting model (the average dependence of the seismic velocity on depth) should be determined by the method of successive iterations at each step of which the horizontal velocity variations in the layers are determined by solving the two-dimensional tomography problem. An example illustrating the application of this technique to the P-wave travel time data in the region of the Black Sea basin is presented.

Metabolism of defined structured triglyceride particles compared to mixtures of medium and long chain triglycerides intravenously infused in dogs.

PubMed

Simoens, Ch; Deckelbaum, R J; Carpentier, Y A

2004-08-01

The present study aimed to determine whether including medium-chain fatty acids (MCFA) in specifically designed structured triglycerides (STG) with a MCFA in sn-1 and sn-3 positions and a long-chain (LC) FA in sn-2 position (MLM) would lead to different effects on plasma lipids and FA distribution into plasma and tissue lipids by comparison to a mixture of separate MCT and LCT molecules (MMM/LLL). The fatty acid (FA) composition was comparable in both lipid emulsions. Lipids were infused over 9h daily, in 2 groups of dogs (n = 6 each), for 28 days as a major component (55% of the non-protein energy intake) of total parenteral nutrition (TPN). Blood samples were obtained on specific days, before starting and just before stopping TPN. The concentration of plasma lipids was measured before starting and before stopping TPN on days 1, 2, 3, 4, 5, 8, 10, 12, 16 and 28. Biopsies were obtained from liver, muscle and adipose tissue 15 days before starting, and again on the day following cessation of TPN. In addition, the spleen was removed after the TPN period. FA composition in plasma and tissue lipids was analysed by gas liquid chromatography in different lipid components of plasma and tissues. No differences in either safety or tolerance parameters were detected between both lipid preparations. A lower rise of plasma TG (P < 0.05) was observed during MLM infusion, indicating a faster elimination rate of MLM vs MMM/LLL emulsion. In spite of the differences of TG molecules which would be assumed to affect the site of FA delivery and metabolic fate, FA distribution in phospholipids (PL) of hepatic and extrahepatic tissues did not substantially differ between both emulsions. Copyright 2003 Elsevier Ltd.

The Rotational Spectrum and Conformational Structures of Methyl Valerate

NASA Astrophysics Data System (ADS)

Nguyen, Ha Vinh Lam; Stahl, Wolfgang

2015-06-01

Methyl valerate, C4H9COOCH3, belongs to the class of fruit esters, which play an important role in nature as odorants of different fruits, flowers, and wines. A sufficient explanation for the structure-odor relation of is not available. It is known that predicting the odor of a substance is not possible by knowing only its chemical formula. A typical example is the blueberry- or pine apple-like odor of ethyl isovalerate while its isomers ethyl valerate and isoamyl acetate smell like green apple and banana, respectively. Obviously, not only the composition but also the molecular structures are not negligible by determining the odor of a substance. Gas phase structures of fruit esters are thus important for a first step towards the determination of structure-odor relation since the sense of smell starts from gas phase molecules. For this purpose, a combination of microwave spectroscopy and quantum chemical calculations (QCCs) is an excellent tool. Small esters often have sufficient vapor pressure to be transferred easily in the gas phase for a rotational study but already contain a large number of atoms which makes them too big for classical structure determination by isotopic substitution and requires nowadays a comparison with the structures optimized by QCCs. On the other hand, the results from QCCs have to be validated by the experimental values. About the internal dynamics, the methoxy methyl group -COOCH3 of methyl acetate shows internal rotation with a barrier of 424.581(56) wn. A similar barrier height of 429.324(23) wn was found in methyl propionate, where the acetyl group is extended to the propionyl group. The investigation on methyl valerate fits well in this series of methyl alkynoates. In this talk, the structure of the most energetic favorable conformer as well as the internal rotation shown by the methoxy methyl group will be reported. It could be confirmed that the internal rotation barrier of the methoxy methyl group remains by longer alkyl chain.

Influence of supervision ratios by anesthesiologists on first-case starts and critical portions of anesthetics.

PubMed

Epstein, Richard H; Dexter, Franklin

2012-03-01

Anesthesia groups may wish to decrease the supervision ratio for nontrainee providers. Because hospitals offer many first-case starts and focus on starting these cases on time, the number of anesthesiologists needed is sensitive to this ratio. The number of operating rooms that an anesthesiologist can supervise concurrently is determined by the probability of multiple simultaneous critical portions of cases (i.e., requiring presence) and the availability of cross-coverage. A simulation study showed peak occurrence of critical portions during first cases, and frequent supervision lapses. These predictions were tested using real data from an anesthesia information management system. The timing and duration of critical portions of cases were determined from 1 yr of data at a tertiary care hospital. The percentages of days with at least one supervision lapse occurring at supervision ratios between 1:1 and 1:3 were determined. Even at a supervision ratio of 1:2, lapses occurred on 35% of days (lower 95% confidence limit = 30%). The peak incidence occurred before 8:00 AM, P < 0.0001 for the hypothesis that most (i.e., >50%) lapses occurred before this time. The average time from operating room entry until ready for prepping and draping (i.e., anesthesia release time) during first case starts was 22.2 min (95% confidence interval 21.8-22.8 min). Decreasing the supervision ratio from 1:2 to 1:3 has a large effect on supervision lapses during first-case starts. To mitigate such lapses, either staggered starts or additional anesthesiologists working at the start of the day would be required.

Investigations of an Environmentally Induced Long Duration Hall Thruster Start Transient (PREPRINT)

DTIC Science & Technology

2006-02-06

Hall thruster start transient is produced by exposure of the thruster to ambient laboratory atmosphere. This behavior was first observed during operation of a cluster of four 200 W BHT-200 Hall effect thrusters where large anode discharge fluctuations, visible as increased anode current and a diffuse plume structure, occurred in an apparently random manner. During operation of a single thruster, the start transient appears as a quickly rising and later smoothly decaying elevated anode current with a diffuse plume that persists for less than 500 seconds. The start transient

Factors determining when to start levodopa/carbidopa/entacapone treatment in Spanish patients with Parkinson's disease.

PubMed

Martínez-Martín, P; Hernández, B; Ricart, J

2014-04-01

Several therapeutic options are available for the symptomatic treatment of Parkinson's disease (PD).There is no reliable information about which factors are involved in the choice of treatment. To identify factors contributing to the decision to start treatment with levodopa/carbidopa/entacapone (LCE) in patients with PD. We completed a descriptive cross-sectional retrospective multicentre study of patients with idiopathic PD receiving LCE. Clinical data were collected with special attention to factors that could potentially determine when to initiate treatment with LCE in normal clinical practice. We studied 1050 patients with a mean age of 71.3±8.7 years (58.2% men). Average time from onset of symptoms to diagnosis was 13.8±12.9 months, with a latency time of 74.5±53.6 months before starting LCE treatment. The most common initial symptoms were tremor (70.6%), reduced dexterity (43.2%) and slowness of movement (41.5%). At the start of LCE treatment, most patients were in Hoehn and Yahr stage 2 (57.5%), with an average rating of 73.4% on the Schwab & England scale. Eight hundred twenty two patients (78.3%) received treatment with other drugs before starting LCE (mean time between starting any PD treatment and starting LCE was 40.5±47.2 months). Clinical factors with a moderate, marked, or crucial effect on the decision to start LCE treatment were bradykinesia (84.7%), daytime rigidity (72.2%), general decline (72.2%), difficulty walking (66.4%), tremor (62.7%), nocturnal rigidity (56.1%), and postural instability (53%). Difficulty performing activities of daily living was the only psychosocial factor identified as having an influence on the decision (84.3%). The decision to start patients with idiopathic PD on LCE treatment is mainly determined by motor deficits and disabilities associated with disease progression. Copyright © 2012 Sociedad Española de Neurología. Published by Elsevier Espana. All rights reserved.

Reinforcing a Regime: Strengthening Clientelism in Iran with Sanctions

DTIC Science & Technology

2015-09-01

for this thesis. Of the scholarship focusing on class, Max Weber’s Economy and Society served as an excellent starting point in the effort to...of the twentieth century brought with it Western business interests that would start the process of building a capitalist market. The opening of the...advanced communism, which he calls ‘the structure of Abel’; or a class society, as in slavery , feudalism, and capitalism, which he calls ‘the structure of

Knowledge, attitude and behavioral determinants of tobacco use among 13-15 year old school children.

PubMed

Raina, Romshi; Krishna, Madhusudan; Murali, R; Shamala, A; Yalamalli, Maanasi; Kumar, A Vinod

2015-01-01

The epidemic of tobacco use is one of the greatest threats to global health today. Tobacco attributable deaths in India currently range from 800,000 to 900,000 per year. Adolescents are among the most vulnerable group to start tobacco use. Information on tobacco use among the youth is necessary to establish control measures against it. To assess the knowledge, attitude, and behavioral determinants of tobacco use among high school students (age13-15 years) in Bangalore. A cross-sectional study was conducted over a period of 3 weeks in the month of September 2012. A structured, pretested questionnaire was administered randomly to 500 high school students in Bangalore to assess the knowledge, attitude, and behavioral determinants of tobacco use. Majority of the study population [94.4% (472/500)] believed that smoking is definitely harmful to our health. Also, 39.0% of the participants of age 13 years believed that smoking does not help in socializing and 92.2% of study subjects had negative attitude toward starting the habit. Most of them (83.9%) had a negative perception about smokers that they lack confidence. However, less than 1% of the study population had a habit of smoking at this young age. Awareness of the harmful effects of smoking was high among the study population. The study provides insight into the factors to consider while planning adolescent anti-smoking programs in this and similar settings.

Comparison of Newly Assembled Full Length HIV-1 Integrase With Prototype Foamy Virus Integrase: Structure-Function Prospective.

PubMed

Dayer, Mohammad Reza

2016-05-01

Drug design against human immunodeficiency virus type 1 (HIV-1) integrase through its mechanistic study is of great interest in the area in biological research. The main obstacle in this area is the absence of the full-length crystal structure for HIV-1 integrase to be used as a model. A complete structure, similar to HIV-1 of a prototype foamy virus integrase in complex with DNA, including all conservative residues, is available and has been extensively used in recent investigations. The aim of this study was to determine whether the above model is precisely representative of HIV-1 integrase. This would critically determine the success of any designed drug using the model in deactivation of integrase and AIDS treatment. Primarily, a new structure for HIV-1 was constructed, using a crystal structure of prototype foamy virus as the starting structure. The constructed structure of HIV-1 integrase was simultaneously simulated with a prototype foamy virus integrase on a separate occasion. Our results indicate that the HIV-1 system behaves differently from the prototype foamy virus in terms of folding, hydration, hydrophobicity of binding site and stability. Based on our findings, we can conclude that HIV-1 integrase is vastly different from the prototype foamy virus integrase and does not resemble it, and the modeling output of the prototype foamy virus simulations could not be simply generalized to HIV-1 integrase. Therefore, our HIV-1 model seems to be more representative and more useful for future research.

Structural Evolution of central part of the Tuzgolu (Salt Lake) Basin, Central Anatolia, Turkey

NASA Astrophysics Data System (ADS)

Ada, M.; Cemen, I.; Çaptuğ, A.; Demirci, M.; Engin, C.

2017-12-01

The Tuzgolu Basin in Central Anatolia, Turkey, covers low-relief areas located between the Pontide Mountains to the North and Tauride Mountains to the South. The basin started to form as a rift basin during the Late Maastrichtian. The main Tuzgolu-Aksaray fault zone on the eastern margin of the basin and the northwest trending Yeniceoba and Cihanbeyli fault zones on the western margin of the basin were probably developed during that time. The basin has also experienced westward extension in response to westward escape of the Anatolian plate since Late Miocene. Several geologic studies have been conducted in the Tuz Gölü (Salt Lake) Basin and surrounding areas to determine structural and tectono-stratigraphic development of the basin. However, there are still many questions regarding the structural evolution of the basin. The main purpose of this study is to investigate the structural evolution of the central Tuzgolu Basin based on the structural interpretation of available 2-D seismic reflection profiles, well log analysis and construction of structural cross sections. The cross-sections will be based on depth converted seismic lines to determine structural geometry of the faults and folds. A preliminary Petrel project has been prepared using available seismic profiles. Our preliminary structural interpretations suggest that a well-developed rollover anticline was developed with respect to the westward extension in Central Anatolia. The rollover anticline is faulted in its crest area by both down-to-the west and down-to-the east normal faults. The geometry of the main boundary fault at depth still remains in question. We anticipate that this question will be resolved based on depth converted structural cross-sections and their restoration.

The precursors effects on biomimetic hydroxyapatite ceramic powders.

PubMed

Yoruç, Afife Binnaz Hazar; Aydınoğlu, Aysu

2017-06-01

In this study, effects of the starting material on chemical, physical, and biological properties of biomimetic hydroxyapatite ceramic powders (BHA) were investigated. Characterization and chemical analysis of BHA powders were performed by using XRD, FT-IR, and ICP-AES. Microstructural features such as size and morphology of the resulting BHA powders were characterized by using BET, nano particle sizer, pycnometer, and SEM. Additionally, biological properties of the BHA ceramic powders were also investigated by using water-soluble tetrazolium salts test (WST-1). According to the chemical analysis of BHA ceramic powders, chemical structures of ceramics which are prepared under different conditions and by using different starting materials show differences. Ceramic powders which are produced at 80°C are mainly composed of hydroxyapatite, dental hydroxyapatite (contain Na and Mg elements in addition to Ca), and calcium phosphate sulfide. However, these structures are altered at high temperatures such as 900°C depending on the features of starting materials and form various calcium phosphate ceramics and/or their mixtures such as Na-Mg-hydroxyapatite, hydroxyapatite, Mg-Whitlockit, and chloroapatite. In vitro cytotoxicity studies showed that amorphous ceramics produced at 80°C and ceramics containing chloroapatite structure as main or secondary phases were found to be extremely cytotoxic. Furthermore, cell culture studies showed that highly crystalline pure hydroxyapatite structures were extremely cytotoxic due to their high crystallinity values. Consequently, the current study indicates that the selection of starting materials which can be used in the production of calcium phosphate ceramics is very important. It is possible to produce calcium phosphate ceramics which have sufficient biocompatibility at physiological pH values and by using appropriate starting materials. Copyright © 2017 Elsevier B.V. All rights reserved.

STOPP/START Medication Criteria Modified for US Nursing Home Setting

PubMed Central

Khodyakov, Dmitry; Ochoa, Aileen; Olivieri-Mui, Brianne L.; Bouwmeester, Carla; Zarowitz, Barbara J.; Patel, Meenakshi; Ching, Diana; Briesacher, Becky

2016-01-01

STRUCTURED ABSTRACT BACKGROUND/OBJECTIVES A barrier to assessing the quality of prescribing in nursing homes (NH) is the lack of explicit criteria for this setting. Our objective was to develop a set of prescribing indicators measurable with available data from electronic nursing home databases by adapting the European-based 2014 STOPP/START criteria of potentially inappropriate and underused medications for the US setting. DESIGN A two-stage expert panel process. In first stage, investigator team reviewed 114 criteria for compatibility and measurability. In second stage, we convened an online modified e-Delphi (OMD) panel to rate the validity of criteria and two webinars to identify criteria with highest relevance to US NHs. PARTICIPANTS Seventeen experts with recognized reputations in NH care participated in the e-Delphi panel and 12 in the webinar. MEASUREMENTS Compatibility and measurability were assessed by comparing criteria to US terminology/setting standards and data elements in NH databases. Validity was rated with a 9-point Likert-type scale (1=not valid at all, 9=highly valid). Mean, median, interpercentile ranges, and agreement were determined for each criterion score. Relevance was determined by ranking the mean panel ratings on criteria that reached agreement; half of the criteria with the highest mean values were reviewed and approved by the webinar participants. RESULTS Fifty-three STOPP/START criteria were deemed as compatible with US setting and measurable using data from electronic NH databases. E-Delphi panelists rated 48 criteria as valid for US NHs. Twenty-four criteria were deemed as most relevant, consisting of 22 measures of potentially inappropriate medications and 2 measures of underused medications. CONCLUSION This study created the first explicit criteria for assessing the quality of prescribing in US NHs. PMID:28008599

Parent Involvement in Head Start Programs: The Role of Parent, Teacher and Classroom Characteristics

ERIC Educational Resources Information Center

Castro, D.C.; Bryant, D.M.; Peisner-Feinberg, E.S.; Skinner, M.L.

2004-01-01

The purposes of this study were to determine the extent and types of parent involvement in Head Start programs, and to examine the relations between parent participation and family, teacher and classroom characteristics. Parents (n = 1131) and teachers (n = 59) from four Head Start programs participated. Data were gathered through volunteer logs,…

The Prevalence of Anemia in Head Start Children. Nutrition Evaluation, 1968-69.

ERIC Educational Resources Information Center

Mickelsen, Olaf; And Others

Concern over the nutritional status of the disadvantaged in America led to this study describing the prevalence of anemia among Head Start children in Pontiac, Michigan. Hemoglobin and hematocrit determinations, along with measurements of height and weight, were performed on 77 children, 4 to 6 years old, enrolled in Head Start classes. These…

Successful IT Start-Ups' HRD Practices: Four Cases in South Korea

ERIC Educational Resources Information Center

Cho, Yonjoo; McLean, Gary N.

2009-01-01

Purpose: The purpose of this paper is to identify South Korea's successful IT start-ups' HRD practices to determine whether there are steps that must be taken to maintain their HRD expertise for continued growth. Design/methodology/approach: A case study approach employing four fast-growing IT start-up cases was undertaken based on semi-structured…

Who starts forest fires in Maine - and how?

Treesearch

Wayne G. Banks; Fred E. Holt

1966-01-01

In 1964 the Maine Forest Service, in cooperation with the Northeastern Forest Experiment Station, conducted intensive investigations of a systematically selected sample of the fires that occurred in the State that year. The immediate purpose was to determine precisely how the fires started and who or what started them, and to assemble relevant information about the...

Self consistent solution of Schrödinger Poisson equations and some electronic properties of ZnMgO/ZnO hetero structures

NASA Astrophysics Data System (ADS)

Uslu, Salih; Yarar, Zeki

2017-02-01

The epitaxial growth of quantum wells composed of high quality allows the production and application to their device of new structures in low dimensions. The potential profile at the junction is determined by free carriers and by the level of doping. Therefore, the shape of potential is obtained by the electron density. Energy level determines the number of electrons that can be occupied at every level. Energy levels and electron density values of each level must be calculated self consistently. Starting with V(z) test potential, wave functions and electron densities for each energy levels can be calculated to solve Schrödinger equation. If Poisson's equation is solved with the calculated electron density, the electrostatic potential can be obtained. The new V(z) potential can be calculated with using electrostatic potential found beforehand. Thus, the obtained values are calculated self consistently to a certain error criterion. In this study, the energy levels formed in the interfacial potential, electron density in each level and the wave function dependence of material parameters were investigated self consistently.

Determination of the binding energies of the np Rydberg states of H{sub 2}, HD, and D{sub 2} from high-resolution spectroscopic data by multichannel quantum-defect theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sprecher, Daniel; Merkt, Frédéric, E-mail: frederic.merkt@phys.chem.ethz.ch; Jungen, Christian

2014-03-14

Multichannel quantum-defect theory (MQDT) is used to calculate the electron binding energies of np Rydberg states of H{sub 2}, HD, and D{sub 2} around n = 60 at an accuracy of better than 0.5 MHz. The theory includes the effects of rovibronic channel interactions and the hyperfine structure, and has been extended to the calculation of the asymmetric hyperfine structure of Rydberg states of a heteronuclear diatomic molecule (HD). Starting values for the eigenquantum-defect parameters of MQDT were extracted from ab initio potential-energy functions for the low-lying p Rydberg states of molecular hydrogen and subsequently refined in a global weighted fitmore » to available experimental data on the singlet and triplet Rydberg states of H{sub 2} and D{sub 2}. The electron binding energies of high-np Rydberg states derived in this work represent important quantities for future determinations of the adiabatic ionization energies of H{sub 2}, HD, and D{sub 2} at sub-MHz accuracy.« less

Structure of a Rhamnogalacturonan Fragment from Apple Pectin: Implications for Pectin Architecture

DOE PAGES

Wu, Xiangmei; Mort, Andrew

2014-01-01

A comore » mmercial apple pectin was sequentially digested with the cloned enzymes endopolygalacturonase, galactanase, arabinofuranosidase, xylogalacturonase, and rhamnogalacturonan hydrolase. The rhamnogalacturonan hydrolase-generated oligosaccharides were separated by ultrafiltration, anion exchange, and size-exclusion chromatography. Fractions from the ion exchange chromatography were pooled, lyophilized, and screened by MALDI-TOF MS. An oligosaccharide (RGP14P3) was identified and its structure, α -D-Gal p A- ( 1 → 2 ) - α -L-Rha p - ( 1 → 4 ) - α -D-Gal p A- ( 1 → 2 ) - α -L-Rha p - ( 1 → 4 ) - α -D-Gal p A, determined by 1D and 2D NMR spectrometry. This oligosaccharide probably represents a direct connection between homogalacturonan and rhamnogalacturonan in pectin. Alternatively, it could indicate that the nonreducing end of rhamnogalacturonan starts with a galacturonic acid residue.« less

Development of immature stomata: evidence for epigenetic selection of a spacing pattern.

PubMed

Kagan, M L; Sachs, T

1991-07-01

In Sansevieria trifasciata as many as half the potential stomata remain immature. The development of all stomatal structures started at the same time and the early stages of the development of immature stomata had no special characteristics. Statistical analysis showed that the mature stomata were more evenly spaced than all potential stomata, both mature and immature. Furthermore, the distribution of mature stomata per unit area was more predictable or orderly than comparable structures of a random model that developed in the same way. These facts indicate that a nonrandom loss of many stomata by "immaturity" is a major determinant, acting during rather than preceding development, of the distribution of the mature, functional stomata. Thus in Sansevieria there is a selection of an epidermal pattern from an excess of cells that undergo the early stages of stomatal development.

Resonant Polarization Spectroscopy for Hot X-ray Plasmas

DOE PAGES

Chen, Guo -Xin

2016-04-28

X-ray line polarization spectroscopy is a method of choice for probing hot plasma conditions. The precise roles of resonant structures in this method have not been realized and fully understood. With a sophisticated relativistic close coupling Dirac R-matrix calculation of polarized radiation of the quadrupole magnetic M2 line at 2.717 Å in Ba 46+, we revealed the nature of resonant structures in x-ray line polarization spectroscopy. We found that signatures with a heavy resonance forest imprinting on polarization may be used for a sensitive new spectroscopic method. The resonant polarization spectrum was used to determine or constrain the directional beammore » electron distribution of the laboratory Ba plasma. Lastly, our results provide a start of resonant polarization spectroscopy as a method for diagnostics of laboratory, fusion and astrophysical plasma source conditions.« less

Protein Structure Validation and Refinement Using Amide Proton Chemical Shifts Derived from Quantum Mechanics

PubMed Central

Christensen, Anders S.; Linnet, Troels E.; Borg, Mikael; Boomsma, Wouter; Lindorff-Larsen, Kresten; Hamelryck, Thomas; Jensen, Jan H.

2013-01-01

We present the ProCS method for the rapid and accurate prediction of protein backbone amide proton chemical shifts - sensitive probes of the geometry of key hydrogen bonds that determine protein structure. ProCS is parameterized against quantum mechanical (QM) calculations and reproduces high level QM results obtained for a small protein with an RMSD of 0.25 ppm (r = 0.94). ProCS is interfaced with the PHAISTOS protein simulation program and is used to infer statistical protein ensembles that reflect experimentally measured amide proton chemical shift values. Such chemical shift-based structural refinements, starting from high-resolution X-ray structures of Protein G, ubiquitin, and SMN Tudor Domain, result in average chemical shifts, hydrogen bond geometries, and trans-hydrogen bond (h3 JNC') spin-spin coupling constants that are in excellent agreement with experiment. We show that the structural sensitivity of the QM-based amide proton chemical shift predictions is needed to obtain this agreement. The ProCS method thus offers a powerful new tool for refining the structures of hydrogen bonding networks to high accuracy with many potential applications such as protein flexibility in ligand binding. PMID:24391900

Comparative analysis of the structure of carbon materials relevant in combustion.

PubMed

Apicella, B; Barbella, R; Ciajolo, A; Tregrossi, A

2003-06-01

The determination of the structure of carbon materials is an analytical problem that join the research scientific communities involved in the chemical characterization of heavy fuel-derived products (heavy fuel oils, coal-derived fuels, shale oil, etc.) and of carbon materials (polycyclic aromatic compounds, tar, soot) produced in many combustion processes. The knowledge of the structure of these "difficult" fuels and of the carbon materials produced by incomplete combustion is relevant to research for the best low-environmental impact operation of combustion systems; but an array of many analytical and spectroscopic tools are necessary, and often not sufficient, to attempt the characterization of such complex products and in particular to determine the distribution of molecular masses. In this paper the size exclusion chromatography using N-methyl-pyrrolidinone as eluent has been applied for the characterization of different carbon materials starting from typical carbon species, commercially available like polyacenaphthylene, carbon black, naphthalene pitch up to combustion products like soot and soot extract collected in fuel-rich combustion systems. Two main fractions were detected, separated and molecular weights (MWs) determined by comparison with polystyrene standards: a first fraction consisted of particles with very large molecular masses (>100000 u); a second fraction consisted of species in a relatively small MW range (200-600 u). The distribution of these fractions changes in dependence on the carbon sample characteristics. Fluorescence spectroscopy applied on the fractions separated by size-exclusion chromatography has been used and comparatively interpreted giving indications on the differences and similarities in chemical structure of such different materials.

Synthesis of the oligosaccharides related to branching sites of fucosylated chondroitin sulfates from sea cucumbers.

PubMed

Ustyuzhanina, Nadezhda E; Fomitskaya, Polina A; Gerbst, Alexey G; Dmitrenok, Andrey S; Nifantiev, Nikolay E

2015-02-02

Natural anionic polysaccharides fucosylated chondroitin sulfates (FCS) from sea cucumbers attract great attention nowadays due to their ability to influence various biological processes, such as blood coagulation, thrombosis, angiogenesis, inflammation, bacterial and viral adhesion. To determine pharmacophore fragments in FCS we have started systematic synthesis of oligosaccharides with well-defined structure related to various fragments of these polysaccharides. In this communication, the synthesis of non-sulfated and selectively O-sulfated di- and trisaccharides structurally related to branching sites of FCS is described. The target compounds are built up of propyl β-d-glucuronic acid residue bearing at O-3 α-l-fucosyl or α-l-fucosyl-(1→3)-α-l-fucosyl substituents. O-Sulfation pattern in the fucose units of the synthetic targets was selected according to the known to date holothurian FCS structures. Stereospecific α-glycoside bond formation was achieved using 2-O-benzyl-3,4-di-O-chloroacetyl-α-l-fucosyl trichloroacetimidate as a donor. Stereochemical outcome of the glycosylation was explained by the remote participation of the chloroacetyl groups with the formation of the stabilized glycosyl cations, which could be attacked by the glycosyl acceptor only from the α-side. The experimental results were in good agreement with the SCF/MP2 calculated energies of such participation. The synthesized oligosaccharides are regarded as model compounds for the determination of a structure-activity relationship in FCS.

Synthesis of the Oligosaccharides Related to Branching Sites of Fucosylated Chondroitin Sulfates from Sea Cucumbers

PubMed Central

Ustyuzhanina, Nadezhda E.; Fomitskaya, Polina A.; Gerbst, Alexey G.; Dmitrenok, Andrey S.; Nifantiev, Nikolay E.

2015-01-01

Natural anionic polysaccharides fucosylated chondroitin sulfates (FCS) from sea cucumbers attract great attention nowadays due to their ability to influence various biological processes, such as blood coagulation, thrombosis, angiogenesis, inflammation, bacterial and viral adhesion. To determine pharmacophore fragments in FCS we have started systematic synthesis of oligosaccharides with well-defined structure related to various fragments of these polysaccharides. In this communication, the synthesis of non-sulfated and selectively O-sulfated di- and trisaccharides structurally related to branching sites of FCS is described. The target compounds are built up of propyl β-d-glucuronic acid residue bearing at O-3 α-l-fucosyl or α-l-fucosyl-(1→3)-α-l-fucosyl substituents. O-Sulfation pattern in the fucose units of the synthetic targets was selected according to the known to date holothurian FCS structures. Stereospecific α-glycoside bond formation was achieved using 2-O-benzyl-3,4-di-O-chloroacetyl-α-l-fucosyl trichloroacetimidate as a donor. Stereochemical outcome of the glycosylation was explained by the remote participation of the chloroacetyl groups with the formation of the stabilized glycosyl cations, which could be attacked by the glycosyl acceptor only from the α-side. The experimental results were in good agreement with the SCF/MP2 calculated energies of such participation. The synthesized oligosaccharides are regarded as model compounds for the determination of a structure-activity relationship in FCS. PMID:25648510

Elastic theory of origami-based metamaterials

NASA Astrophysics Data System (ADS)

Brunck, V.; Lechenault, F.; Reid, A.; Adda-Bedia, M.

2016-03-01

Origami offers the possibility for new metamaterials whose overall mechanical properties can be programed by acting locally on each crease. Starting from a thin plate and having knowledge about the properties of the material and the folding procedure, one would like to determine the shape taken by the structure at rest and its mechanical response. In this article, we introduce a vector deformation field acting on the imprinted network of creases that allows us to express the geometrical constraints of rigid origami structures in a simple and systematic way. This formalism is then used to write a general covariant expression of the elastic energy of n -creases meeting at a single vertex. Computations of the equilibrium states are then carried out explicitly in two special cases: the generalized waterbomb base and the Miura-Ori. For the waterbomb, we show a generic bistability for any number of creases. For the Miura folding, however, we uncover a phase transition from monostable to bistable states that explains the efficient deployability of this structure for a given range of geometrical and mechanical parameters. Moreover, the analysis shows that geometric frustration induces residual stresses in origami structures that should be taken into account in determining their mechanical response. This formalism can be extended to a general crease network, ordered or otherwise, and so opens new perspectives for the mechanics and the physics of origami-based metamaterials.

The structure of PX3 (X = Cl, Br, I) molecular liquids from X-ray diffraction, molecular dynamics simulations, and reverse Monte Carlo modeling.

PubMed

Pothoczki, Szilvia; Temleitner, László; Pusztai, László

2014-02-07

Synchrotron X-ray diffraction measurements have been conducted on liquid phosphorus trichloride, tribromide, and triiodide. Molecular Dynamics simulations for these molecular liquids were performed with a dual purpose: (1) to establish whether existing intermolecular potential functions can provide a picture that is consistent with diffraction data and (2) to generate reliable starting configurations for subsequent Reverse Monte Carlo modelling. Structural models (i.e., sets of coordinates of thousands of atoms) that were fully consistent with experimental diffraction information, within errors, have been prepared by means of the Reverse Monte Carlo method. Comparison with reference systems, generated by hard sphere-like Monte Carlo simulations, was also carried out to demonstrate the extent to which simple space filling effects determine the structure of the liquids (and thus, also estimating the information content of measured data). Total scattering structure factors, partial radial distribution functions and orientational correlations as a function of distances between the molecular centres have been calculated from the models. In general, more or less antiparallel arrangements of the primary molecular axes that are found to be the most favourable orientation of two neighbouring molecules. In liquid PBr3 electrostatic interactions seem to play a more important role in determining intermolecular correlations than in the other two liquids; molecular arrangements in both PCl3 and PI3 are largely driven by steric effects.

Method for forming gold-containing catalyst with porous structure

DOEpatents

Biener, Juergen; Hamza, Alex V; Baeumer, Marcus; Schulz, Christian; Jurgens, Birte; Biener, Monika M.

2014-07-22

A method for forming a gold-containing catalyst with porous structure according to one embodiment of the present invention includes producing a starting alloy by melting together of gold and at least one less noble metal that is selected from the group consisting of silver, copper, rhodium, palladium, and platinum; and a dealloying step comprising at least partial removal of the less noble metal by dissolving the at least one less noble metal out of the starting alloy. Additional methods and products thereof are also presented.

Figure 12(a) Effects of Inclining Water. Figure 12(b) Sand. NASA document NASA-TN-D-56 An investigation to determine conditions under which downwash from VTOL aircraft will start surface erosion from various types of terrain

NASA Image and Video Library

1959-05-04

Figure 12(a) Effects of Inclining Water. Figure 12(b) Sand. NASA-TN-D-56 An investigation to determine conditions under which downwash from VTOL aircraft will start surface erosion from various types of terrain.

Start small and build toward business intelligence.

PubMed

Kirby, Sean; Robertson, Brian

2009-01-01

To use business intelligence effectively, healthcare organizations should start small, align organizationally, and leverage success. Organizations should determine which measures they need and how to present them. Organizations should reinvest savings to continually improve.

Structural and functional characterization of the LldR from Corynebacterium glutamicum: a transcriptional repressor involved in l-lactate and sugar utilization

PubMed Central

Gao, Yong-Gui; Suzuki, Hiroaki; Itou, Hiroshi; Zhou, Yong; Tanaka, Yoshikazu; Wachi, Masaaki; Watanabe, Nobuhisa; Tanaka, Isao; Yao, Min

2008-01-01

LldR (CGL2915) from Corynebacterium glutamicum is a transcription factor belonging to the GntR family, which is typically involved in the regulation of oxidized substrates associated with amino acid metabolism. In the present study, the crystal structure of LldR was determined at 2.05-Å resolution. The structure consists of N- and C-domains similar to those of FadR, but with distinct domain orientations. LldR and FadR dimers achieve similar structures by domain swapping, which was first observed in dimeric assembly of transcription factors. A structural feature of Zn2+ binding in the regulatory domain was also observed, as a difference from the FadR subfamily. DNA microarray and DNase I footprint analyses suggested that LldR acts as a repressor regulating cgl2917-lldD and cgl1934-fruK-ptsF operons, which are indispensable for l-lactate and fructose/sucrose utilization, respectively. Furthermore, the stoichiometries and affinities of LldR and DNAs were determined by isothermal titration calorimetry measurements. The transcriptional start site and repression of LldR on the cgl2917-lldD operon were analysed by primer extension assay. Mutation experiments showed that residues Lys4, Arg32, Arg42 and Gly63 are crucial for DNA binding. The location of the putative ligand binding cavity and the regulatory mechanism of LldR on its affinity for DNA were proposed. PMID:18988622

Equilibrium simulations of proteins using molecular fragment replacement and NMR chemical shifts.

PubMed

Boomsma, Wouter; Tian, Pengfei; Frellsen, Jes; Ferkinghoff-Borg, Jesper; Hamelryck, Thomas; Lindorff-Larsen, Kresten; Vendruscolo, Michele

2014-09-23

Methods of protein structure determination based on NMR chemical shifts are becoming increasingly common. The most widely used approaches adopt the molecular fragment replacement strategy, in which structural fragments are repeatedly reassembled into different complete conformations in molecular simulations. Although these approaches are effective in generating individual structures consistent with the chemical shift data, they do not enable the sampling of the conformational space of proteins with correct statistical weights. Here, we present a method of molecular fragment replacement that makes it possible to perform equilibrium simulations of proteins, and hence to determine their free energy landscapes. This strategy is based on the encoding of the chemical shift information in a probabilistic model in Markov chain Monte Carlo simulations. First, we demonstrate that with this approach it is possible to fold proteins to their native states starting from extended structures. Second, we show that the method satisfies the detailed balance condition and hence it can be used to carry out an equilibrium sampling from the Boltzmann distribution corresponding to the force field used in the simulations. Third, by comparing the results of simulations carried out with and without chemical shift restraints we describe quantitatively the effects that these restraints have on the free energy landscapes of proteins. Taken together, these results demonstrate that the molecular fragment replacement strategy can be used in combination with chemical shift information to characterize not only the native structures of proteins but also their conformational fluctuations.

Purification and Crystallization Reveal Two Types of Interactions of the Fusion Protein Homotrimer of Semliki Forest Virus

PubMed Central

Gibbons, Don L.; Reilly, Brigid; Ahn, Anna; Vaney, Marie-Christine; Vigouroux, Armelle; Rey, Felix A.; Kielian, Margaret

2004-01-01

The fusion proteins of the alphaviruses and flaviviruses have a similar native structure and convert to a highly stable homotrimer conformation during the fusion of the viral and target membranes. The properties of the alpha- and flavivirus fusion proteins distinguish them from the class I viral fusion proteins, such as influenza virus hemagglutinin, and establish them as the first members of the class II fusion proteins. Understanding how this new class carries out membrane fusion will require analysis of the structural basis for both the interaction of the protein subunits within the homotrimer and their interaction with the viral and target membranes. To this end we report a purification method for the E1 ectodomain homotrimer from the alphavirus Semliki Forest virus. The purified protein is trimeric, detergent soluble, retains the characteristic stability of the starting homotrimer, and is free of lipid and other contaminants. In contrast to the postfusion structures that have been determined for the class I proteins, the E1 homotrimer contains the fusion peptide region responsible for interaction with target membranes. This E1 trimer preparation is an excellent candidate for structural studies of the class II viral fusion proteins, and we report conditions that generate three-dimensional crystals suitable for analysis by X-ray diffraction. Determination of the structure will provide our first high-resolution views of both the low-pH-induced trimeric conformation and the target membrane-interacting region of the alphavirus fusion protein. PMID:15016874

Solution structure of a DNA complex with the fluorescent bis-intercalator TOTO determined by NMR spectroscopy.

PubMed

Spielmann, H P; Wemmer, D E; Jacobsen, J P

1995-07-11

We have used two-dimensional 1H NMR spectroscopy to determine the solution structure of the DNA oligonucleotide d(5'-CGCTAGCG-3')2 complexed with the bis-intercalating dye 1,1'-(4,4,8,8-tetramethyl-4,8-diazaundecamethylene)bis[4-(3-methyl -2,3- dihydrobenzo-1,3-thiazolyl-2-methylidene)qui nolinium] tetraiodide (TOTO). The determination of the structure was based on total relaxation matrix analysis of the NOESY cross-peak intensities using the program MARDIGRAS. Improved procedures to consider the experimental "noise" in NOESY spectra during these calculations have been employed. The NOE-derived distance restraints were applied in restrained molecular dynamics calculations. Twenty final structures each were generated for the TOTO complex from both A-form and B-form dsDNA starting structures. The root-mean-square (rms) deviation of the coordinates for the 40 structures of the complex was 1.45 A. The local DNA structure is distorted in the complex. The helix is unwound by 60 degrees and has an overall helical repeat of 12 base pairs, caused by bis-intercalation of TOTO. The poly(propylenamine) linker chain is located in the minor groove of dsDNA. Calculations indicate that the benzothiazole ring system is twisted relative to the quinoline in the uncomplexed TOTO molecule. The site selectivity of TOTO for the CTAG-CTAG site is explained by its ability to adapt to the base pair propeller twist of dsDNA to optimize stacking and the hydrophobic interaction between the thymidine methyl group and the benzothiazole ring. There is a 3000-fold fluorescence enhancement upon binding of TOTO to dsDNA. Rotation about the cyanine methine bonds is possible in free TOTO, allowing relaxation nonradiatively. When bound to dsDNA, the benzothiazole ring and the quinolinium ring are clamped by the nucleobases preventing this rotation, and the chromophore loses excitation energy by fluorescence instead.

Modeling the assembly order of multimeric heteroprotein complexes

PubMed Central

Esquivel-Rodriguez, Juan; Terashi, Genki; Christoffer, Charles; Shin, Woong-Hee

2018-01-01

Protein-protein interactions are the cornerstone of numerous biological processes. Although an increasing number of protein complex structures have been determined using experimental methods, relatively fewer studies have been performed to determine the assembly order of complexes. In addition to the insights into the molecular mechanisms of biological function provided by the structure of a complex, knowing the assembly order is important for understanding the process of complex formation. Assembly order is also practically useful for constructing subcomplexes as a step toward solving the entire complex experimentally, designing artificial protein complexes, and developing drugs that interrupt a critical step in the complex assembly. There are several experimental methods for determining the assembly order of complexes; however, these techniques are resource-intensive. Here, we present a computational method that predicts the assembly order of protein complexes by building the complex structure. The method, named Path-LzerD, uses a multimeric protein docking algorithm that assembles a protein complex structure from individual subunit structures and predicts assembly order by observing the simulated assembly process of the complex. Benchmarked on a dataset of complexes with experimental evidence of assembly order, Path-LZerD was successful in predicting the assembly pathway for the majority of the cases. Moreover, when compared with a simple approach that infers the assembly path from the buried surface area of subunits in the native complex, Path-LZerD has the strong advantage that it can be used for cases where the complex structure is not known. The path prediction accuracy decreased when starting from unbound monomers, particularly for larger complexes of five or more subunits, for which only a part of the assembly path was correctly identified. As the first method of its kind, Path-LZerD opens a new area of computational protein structure modeling and will be an indispensable approach for studying protein complexes. PMID:29329283

Modeling the assembly order of multimeric heteroprotein complexes.

PubMed

Peterson, Lenna X; Togawa, Yoichiro; Esquivel-Rodriguez, Juan; Terashi, Genki; Christoffer, Charles; Roy, Amitava; Shin, Woong-Hee; Kihara, Daisuke

2018-01-01

Protein-protein interactions are the cornerstone of numerous biological processes. Although an increasing number of protein complex structures have been determined using experimental methods, relatively fewer studies have been performed to determine the assembly order of complexes. In addition to the insights into the molecular mechanisms of biological function provided by the structure of a complex, knowing the assembly order is important for understanding the process of complex formation. Assembly order is also practically useful for constructing subcomplexes as a step toward solving the entire complex experimentally, designing artificial protein complexes, and developing drugs that interrupt a critical step in the complex assembly. There are several experimental methods for determining the assembly order of complexes; however, these techniques are resource-intensive. Here, we present a computational method that predicts the assembly order of protein complexes by building the complex structure. The method, named Path-LzerD, uses a multimeric protein docking algorithm that assembles a protein complex structure from individual subunit structures and predicts assembly order by observing the simulated assembly process of the complex. Benchmarked on a dataset of complexes with experimental evidence of assembly order, Path-LZerD was successful in predicting the assembly pathway for the majority of the cases. Moreover, when compared with a simple approach that infers the assembly path from the buried surface area of subunits in the native complex, Path-LZerD has the strong advantage that it can be used for cases where the complex structure is not known. The path prediction accuracy decreased when starting from unbound monomers, particularly for larger complexes of five or more subunits, for which only a part of the assembly path was correctly identified. As the first method of its kind, Path-LZerD opens a new area of computational protein structure modeling and will be an indispensable approach for studying protein complexes.

Structural bioinformatics of the human spliceosomal proteome

PubMed Central

Korneta, Iga; Magnus, Marcin; Bujnicki, Janusz M.

2012-01-01

In this work, we describe the results of a comprehensive structural bioinformatics analysis of the spliceosomal proteome. We used fold recognition analysis to complement prior data on the ordered domains of 252 human splicing proteins. Examples of newly identified domains include a PWI domain in the U5 snRNP protein 200K (hBrr2, residues 258–338), while examples of previously known domains with a newly determined fold include the DUF1115 domain of the U4/U6 di-snRNP protein 90K (hPrp3, residues 540–683). We also established a non-redundant set of experimental models of spliceosomal proteins, as well as constructed in silico models for regions without an experimental structure. The combined set of structural models is available for download. Altogether, over 90% of the ordered regions of the spliceosomal proteome can be represented structurally with a high degree of confidence. We analyzed the reduced spliceosomal proteome of the intron-poor organism Giardia lamblia, and as a result, we proposed a candidate set of ordered structural regions necessary for a functional spliceosome. The results of this work will aid experimental and structural analyses of the spliceosomal proteins and complexes, and can serve as a starting point for multiscale modeling of the structure of the entire spliceosome. PMID:22573172

Method for reducing peak phase current and decreasing staring time for an internal combustion engine having an induction machine

DOEpatents

Amey, David L.; Degner, Michael W.

2002-01-01

A method for reducing the starting time and reducing the peak phase currents for an internal combustion engine that is started using an induction machine starter/alternator. The starting time is reduced by pre-fluxing the induction machine and the peak phase currents are reduced by reducing the flux current command after a predetermined period of time has elapsed and concurrent to the application of the torque current command. The method of the present invention also provides a strategy for anticipating the start command for an internal combustion engine and determines a start strategy based on the start command and the operating state of the internal combustion engine.

Timely deposition of macromolecular structures is necessary for peer review

DOE Office of Scientific and Technical Information (OSTI.GOV)

Joosten, Robbie P.; Soueidan, Hayssam; Wessels, Lodewyk F. A.

2013-12-01

Deposition of crystallographic structures should be concurrent with or prior to manuscript submission for peer review, enabling validation and increasing reliability of the PDB. Most of the macromolecular structures in the Protein Data Bank (PDB), which are used daily by thousands of educators and scientists alike, are determined by X-ray crystallography. It was examined whether the crystallographic models and data were deposited to the PDB at the same time as the publications that describe them were submitted for peer review. This condition is necessary to ensure pre-publication validation and the quality of the PDB public archive. It was found thatmore » a significant proportion of PDB entries were submitted to the PDB after peer review of the corresponding publication started, and many were only submitted after peer review had ended. It is argued that clear description of journal policies and effective policing is important for pre-publication validation, which is key in ensuring the quality of the PDB and of peer-reviewed literature.« less

Elastic theory of origami-based metamaterials

NASA Astrophysics Data System (ADS)

Lechenault, Frederic; Brunck, V.; Reid, A.; Adda-Bedia, M.

Origami offers the possibility for new metamaterials whose overall mechanical properties can be programmed by acting locally on each crease. Starting from a thin plate and having knowledge about the properties of the material and the folding procedure, one would aim to determine the shape taken by the structure at rest and its mechanical response. We introduce a vector deformation field acting on the imprinted network of creases, that allows to express the geometrical constraints of rigid origami structures in a simple and systematic way. This formalism is then used to write a general covariant expression of the elastic energy of n-creases meeting at a single vertex, and then extended to origami tesselations. The generalized waterbomb base and the Miura-Ori are treated within this formalism. For the Miura folding, we uncover a phase transition from monostable to two metastable states, that explains the efficient deployability of this structure for a given range of geometrical and mechanical parameters. This research was supported by the ANR Grant 14-CE07-0031 METAMAT.

Ab initio reconstruction of transcriptomes of pluripotent and lineage committed cells reveals gene structures of thousands of lincRNAs

PubMed Central

Guttman, Mitchell; Garber, Manuel; Levin, Joshua Z.; Donaghey, Julie; Robinson, James; Adiconis, Xian; Fan, Lin; Koziol, Magdalena J.; Gnirke, Andreas; Nusbaum, Chad; Rinn, John L.; Lander, Eric S.; Regev, Aviv

2010-01-01

RNA-Seq provides an unbiased way to study a transcriptome, including both coding and non-coding genes. To date, most RNA-Seq studies have critically depended on existing annotations, and thus focused on expression levels and variation in known transcripts. Here, we present Scripture, a method to reconstruct the transcriptome of a mammalian cell using only RNA-Seq reads and the genome sequence. We apply it to mouse embryonic stem cells, neuronal precursor cells, and lung fibroblasts to accurately reconstruct the full-length gene structures for the vast majority of known expressed genes. We identify substantial variation in protein-coding genes, including thousands of novel 5′-start sites, 3′-ends, and internal coding exons. We then determine the gene structures of over a thousand lincRNA and antisense loci. Our results open the way to direct experimental manipulation of thousands of non-coding RNAs, and demonstrate the power of ab initio reconstruction to render a comprehensive picture of mammalian transcriptomes. PMID:20436462

DNA Polymorphism: A Comparison of Force Fields for Nucleic Acids

PubMed Central

Reddy, Swarnalatha Y.; Leclerc, Fabrice; Karplus, Martin

2003-01-01

The improvements of the force fields and the more accurate treatment of long-range interactions are providing more reliable molecular dynamics simulations of nucleic acids. The abilities of certain nucleic acid force fields to represent the structural and conformational properties of nucleic acids in solution are compared. The force fields are AMBER 4.1, BMS, CHARMM22, and CHARMM27; the comparison of the latter two is the primary focus of this paper. The performance of each force field is evaluated first on its ability to reproduce the B-DNA decamer d(CGATTAATCG)2 in solution with simulations in which the long-range electrostatics were treated by the particle mesh Ewald method; the crystal structure determined by Quintana et al. (1992) is used as the starting point for all simulations. A detailed analysis of the structural and solvation properties shows how well the different force fields can reproduce sequence-specific features. The results are compared with data from experimental and previous theoretical studies. PMID:12609851

Poor guideline adherence in the initiation of antidepressant treatment in children and adolescents in the Netherlands: choice of antidepressant and dose.

PubMed

de Vries, Ymkje Anna; de Jonge, Peter; Kalverdijk, Luuk; Bos, Jens H J; Schuiling-Veninga, Catharina C M; Hak, Eelko

2016-11-01

The Dutch guideline for the treatment of depression in young people recommends initiating antidepressant treatment with fluoxetine, as the evidence for its efficacy is strongest and the risk of suicidality may be lower than with other antidepressants. Furthermore, low starting doses are recommended. We aimed to determine whether antidepressant prescriptions are in accord with guidelines. A cohort of young people aged between 6 and 17 at the time of antidepressant initiation was selected from IABD, a Dutch pharmacy prescription database. The percentage of prescriptions for each antidepressant was determined. Starting and maintenance doses were determined and compared with recommendations for citalopram, fluoxetine, fluvoxamine, and sertraline. During the study period, 2942 patients initiated antidepressant treatment. The proportion of these young people who were prescribed fluoxetine increased from 10.1 % in 1994-2003 to 19.7 % in 2010-2014. However, the most commonly prescribed antidepressants were paroxetine in 1994-2003 and citalopram in 2004-2014. The median starting and maintenance doses were ≤0.5 DDD/day for tricyclic antidepressants and 0.5-1 DDD/day for SSRIs and other antidepressants. Starting doses were guideline-concordant 58 % of the time for children, 31 % for preteens, and 16 % for teens. Sixty percent of teens were prescribed an adult starting dose. In conclusion, guideline adherence was poor. Physicians preferred citalopram over fluoxetine, in contrast to the recommendations. Furthermore, although children were prescribed a low starting dose relatively frequently, teens were often prescribed an adult starting dose. These results suggest that dedicated effort may be necessary to improve guideline adherence.

System design and verification of the precession electron diffraction technique

NASA Astrophysics Data System (ADS)

Own, Christopher Su-Yan

2005-07-01

Bulk structural crystallography is generally a two-part process wherein a rough starting structure model is first derived, then later refined to give an accurate model of the structure. The critical step is the determination of the initial model. As materials problems decrease in length scale, the electron microscope has proven to be a versatile and effective tool for studying many problems. However, study of complex bulk structures by electron diffraction has been hindered by the problem of dynamical diffraction. This phenomenon makes bulk electron diffraction very sensitive to specimen thickness, and expensive equipment such as aberration-corrected scanning transmission microscopes or elaborate methodology such as high resolution imaging combined with diffraction and simulation are often required to generate good starting structures. The precession electron diffraction technique (PED), which has the ability to significantly reduce dynamical effects in diffraction patterns, has shown promise as being a "philosopher's stone" for bulk electron diffraction. However, a comprehensive understanding of its abilities and limitations is necessary before it can be put into widespread use as a standalone technique. This thesis aims to bridge the gaps in understanding and utilizing precession so that practical application might be realized. Two new PED systems have been built, and optimal operating parameters have been elucidated. The role of lens aberrations is described in detail, and an alignment procedure is given that shows how to circumvent aberration in order to obtain high-quality patterns. Multislice simulation is used for investigating the errors inherent in precession, and is also used as a reference for comparison to simple models and to experimental PED data. General trends over a large sampling of parameter space are determined. In particular, we show that the primary reflection intensity errors occur near the transmitted beam and decay with increasing angle and decreasing specimen thickness. These errors, occurring at the lowest spatial frequencies, fortuitously coincide with reflections for which phases are easiest to determine via imaging methods. A general two-beam dynamical model based upon an existing approximate model is found to be fairly accurate across most experimental conditions, particularly where it is needed for providing a correction to distorted data. Finally, the practical structure solution procedure using PED is demonstrated for several model material systems. Of the experiment parameters investigated, the cone semi-angle is found to be the most important (it should be as large as possible), followed closely by specimen thickness (thinner is better). Assuming good structure projection characteristics in the specimen, the thickness tractable by PED is extended to 40-50 nm without correction, demonstrated for complex oxides. With a forward calculation based upon the two-beam dynamical model (using known structure factors), usable specimen thickness can be extended past 150 nm. For a priori correction, using the squared amplitudes approximates the two-beam model for most thicknesses if the scattering from the structure adheres to psuedo-kinematical behavior. Practically, crystals up to 60 nm in thickness can now be processed by the precession methods developed in this thesis.

Do the Effects of Head Start Vary by Parental Preacademic Stimulation?

ERIC Educational Resources Information Center

Miller, Elizabeth B.; Farkas, George; Vandell, Deborah Lowe; Duncan, Greg J.

2014-01-01

Data from the Head Start Impact Study (N = 3,185, age = 3-4 years) were used to determine whether 1 year of Head Start differentially benefited children from homes with high, middle, and low levels of parental preacademic stimulation on three academic outcome domains--early math, early literacy, and receptive vocabulary. Results from residualized…

The Underrepresentation of African Americans in Army Combat Arms Branches

DTIC Science & Technology

2014-12-04

a starting point for the Army to determine true causality. This monograph is simply reviewing data and identifying correlation, and based on...correlation, assigning causality based on historical information and scholarly literature. These potential causes are not fact, and provide a starting ...1988 is the starting point for the commissioning statistics. Subject matter experts hypothesized that the number African American officers

The Synthesis of Silicon Carbide in Rhombohedral Form with Different Chemicals

NASA Astrophysics Data System (ADS)

KARİPER, İ. AFŞIN

2017-06-01

This study describes the attempt at producing silicon carbide using a simpler and less costly method. Within the study, XRD, EDX, and FTIR analyses were performed to determine the structural properties of the product, and SEM analyses were used to identify its surface properties. The characteristics such as porosity and surface area were determined through BET analysis. The starting reagents were compared with the product using FTIR analysis, whereas the product was compared with a sample of SiC procured from a supplier who manufactures high-purity products through BET analysis. In EDX analysis, approximately 72 pct Si and 28 pct C were identified. The vibrational peaks of the synthesized product (characteristics Si-C bonds) were observed at around 1076 cm-1 (FTIR analysis). At the same time, the outcomes were compared with major publications in the literature.

Aluminum concentration and substrate temperature in chemical sprayed ZnO:Al thin solid films

NASA Astrophysics Data System (ADS)

Lozada, Erick Velázquez; Castañeda, L.; Aguilar, E. Austria

2018-02-01

The continuous interest in the synthesis and properties study of materials has permitted the development of semiconductor oxides. Zinc oxide (ZnO) with hexagonal wurzite structure is a wide band gap n-type semiconductor and interesting material over a wide range. Chemically sprayed aluminium-doped zinc oxide thin films (ZnO:Al) were deposited on soda-lime glass substrates starting from zinc pentanedionate and aluminium pentanedionate. The influence of both the dopant concentration in the starting solution and the substrate temperature on the composition, morphology, and transport properties of the ZnO:Al thin films were studied. The structure of all the ZnO:Al thin films was polycrystalline, and variation in the preferential growth with the aluminium content in the solution was observed: from an initial (002) growth in films with low Al content, switching to a predominance of (101) planes for heavily dopant regime. The crystallite size was found to decrease with doping concentration and range from 33 to 20 nm. First-order Raman scattering from ZnO:Al, all having the wurtzite structure. The assignments of the E2 mode in ZnO:Al differ from previous investigations. The film composition and the dopant concentration were determined by Auger Electron Spectroscopy (AES); these results showed that the films are almost stoichiometric ZnO. The optimum deposition conditions leading to conductive and transparent ZnO:Al thin films were also found. In this way a resistivity of 0.03 Ω-cm with a (002) preferential growth, were obtained in optimized ZnO:Al thin films.

Accurate structural and spectroscopic characterization of prebiotic molecules: The neutral and cationic acetyl cyanide and their related species.

PubMed

Bellili, A; Linguerri, R; Hochlaf, M; Puzzarini, C

2015-11-14

In an effort to provide an accurate structural and spectroscopic characterization of acetyl cyanide, its two enolic isomers and the corresponding cationic species, state-of-the-art computational methods, and approaches have been employed. The coupled-cluster theory including single and double excitations together with a perturbative treatment of triples has been used as starting point in composite schemes accounting for extrapolation to the complete basis-set limit as well as core-valence correlation effects to determine highly accurate molecular structures, fundamental vibrational frequencies, and rotational parameters. The available experimental data for acetyl cyanide allowed us to assess the reliability of our computations: structural, energetic, and spectroscopic properties have been obtained with an overall accuracy of about, or better than, 0.001 Å, 2 kcal/mol, 1-10 MHz, and 11 cm(-1) for bond distances, adiabatic ionization potentials, rotational constants, and fundamental vibrational frequencies, respectively. We are therefore confident that the highly accurate spectroscopic data provided herein can be useful for guiding future experimental investigations and/or astronomical observations.

DNA-based construction at the nanoscale: emerging trends and applications

NASA Astrophysics Data System (ADS)

Lourdu Xavier, P.; Chandrasekaran, Arun Richard

2018-02-01

The field of structural DNA nanotechnology has evolved remarkably—from the creation of artificial immobile junctions to the recent DNA-protein hybrid nanoscale shapes—in a span of about 35 years. It is now possible to create complex DNA-based nanoscale shapes and large hierarchical assemblies with greater stability and predictability, thanks to the development of computational tools and advances in experimental techniques. Although it started with the original goal of DNA-assisted structure determination of difficult-to-crystallize molecules, DNA nanotechnology has found its applications in a myriad of fields. In this review, we cover some of the basic and emerging assembly principles: hybridization, base stacking/shape complementarity, and protein-mediated formation of nanoscale structures. We also review various applications of DNA nanostructures, with special emphasis on some of the biophysical applications that have been reported in recent years. In the outlook, we discuss further improvements in the assembly of such structures, and explore possible future applications involving super-resolved fluorescence, single-particle cryo-electron (cryo-EM) and x-ray free electron laser (XFEL) nanoscopic imaging techniques, and in creating new synergistic designer materials.

Digital Alchemy for Materials Design: Colloids and Beyond

NASA Astrophysics Data System (ADS)

van Anders, Greg; Klotsa, Daphne; Karas, Andrew; Dodd, Paul; Glotzer, Sharon

Starting with the early alchemists, a holy grail of science has been to make desired materials by manipulating basic building blocks. Building blocks that show promise for assembling new complex materials can be synthesized at the nanoscale with attributes that would astonish the ancient alchemists in their versatility. However, this versatility means that connecting building-block attributes to bulk structure is both necessary for rationally engineering materials and difficult because building block attributes can be altered in many ways. We show how to exploit the malleability of colloidal nanoparticle ``elements'' to quantitatively link building-block attributes to bulk structure through a statistical thermodynamic framework we term ``digital alchemy''. We use this framework to optimize building blocks for a given target structure and to determine which building-block attributes are most important to control for self-assembly, through a set of novel thermodynamic response functions. We thereby establish direct links between the attributes of colloidal building blocks and the bulk structures they form. Moreover, our results give concrete solutions to the more general conceptual challenge of optimizing emergent behaviors in nature and can be applied to other types of matter.

DNA-based construction at the nanoscale: emerging trends and applications.

PubMed

Xavier, P Lourdu; Chandrasekaran, Arun Richard

2018-02-09

The field of structural DNA nanotechnology has evolved remarkably-from the creation of artificial immobile junctions to the recent DNA-protein hybrid nanoscale shapes-in a span of about 35 years. It is now possible to create complex DNA-based nanoscale shapes and large hierarchical assemblies with greater stability and predictability, thanks to the development of computational tools and advances in experimental techniques. Although it started with the original goal of DNA-assisted structure determination of difficult-to-crystallize molecules, DNA nanotechnology has found its applications in a myriad of fields. In this review, we cover some of the basic and emerging assembly principles: hybridization, base stacking/shape complementarity, and protein-mediated formation of nanoscale structures. We also review various applications of DNA nanostructures, with special emphasis on some of the biophysical applications that have been reported in recent years. In the outlook, we discuss further improvements in the assembly of such structures, and explore possible future applications involving super-resolved fluorescence, single-particle cryo-electron (cryo-EM) and x-ray free electron laser (XFEL) nanoscopic imaging techniques, and in creating new synergistic designer materials.

Silver-induced reconstruction of an adeninate-based metal–organic framework for encapsulation of luminescent adenine-stabilized silver clusters† †Electronic supplementary information (ESI) available: Experimental details and additional structural, physicochemical and optical characterisation. See DOI: 10.1039/c6tc00260a Click here for additional data file.

PubMed Central

Jonckheere, Dries; Coutino-Gonzalez, Eduardo; Baekelant, Wouter; Bueken, Bart; Reinsch, Helge; Stassen, Ivo; Fenwick, Oliver; Richard, Fanny; Samorì, Paolo; Ameloot, Rob; Hofkens, Johan

2016-01-01

Bright luminescent silver-adenine species were successfully stabilized in the pores of the MOF-69A (zinc biphenyldicarboxylate) metal–organic framework, starting from the intrinsically blue luminescent bio-MOF-1 (zinc adeninate 4,4′-biphenyldicarboxylate). Bio-MOF-1 is transformed to the MOF-69A framework by selectively leaching structural adenine linkers from the original framework using silver nitrate solutions in aqueous ethanol. Simultaneously, bright blue-green luminescent silver-adenine clusters are formed inside the pores of the recrystallized MOF-69A matrix in high local concentrations. The structural transition and concurrent changes in optical properties were characterized using a range of structural, physicochemical and spectroscopic techniques (steady-state and time-resolved luminescence, quantum yield determination, fluorescence microscopy). The presented results open new avenues for exploring the use of MOFs containing luminescent silver clusters for solid-state lighting and sensor applications. PMID:28496980

Temperature Dependence of the Structural Parameters in the Transformation of Aragonite to Calcite, as Determined from In Situ Synchrotron Powder X-ray-Diffratction Data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Antao, Sytle M.; Hassan, Ishmael; West Indies)

The temperature dependency of the crystal structure and the polymorphic transition of CaCO{sub 3} from aragonite to calcite were studied using Rietveld structure refinement and high-temperature in situ synchrotron powder X-ray-diffraction data at ambient pressure, P. The orthorhombic metastable aragonite at room P, space group Pmcn, transforms to trigonal calcite, space group R{bar 3}c, at about T{sub c} = 468 C. This transformation occurs rapidly; it starts at about 420 C and is completed by 500 C, an 80 C interval that took about 10 minutes using a heating rate of 8 C/min. Structurally, from aragonite to calcite, the distributionmore » of the Ca atom changes from approximately hexagonal to cubic close-packing. A 5.76% discontinuous increase in volume accompanies the reconstructive first-order transition. Besides the change in coordination of the Ca atom from nine to six from aragonite to calcite, the CO{sub 3} groups change by a 30{sup o} rotation across the transition.« less

Entanglement-assisted quantum convolutional coding

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wilde, Mark M.; Brun, Todd A.

2010-04-15

We show how to protect a stream of quantum information from decoherence induced by a noisy quantum communication channel. We exploit preshared entanglement and a convolutional coding structure to develop a theory of entanglement-assisted quantum convolutional coding. Our construction produces a Calderbank-Shor-Steane (CSS) entanglement-assisted quantum convolutional code from two arbitrary classical binary convolutional codes. The rate and error-correcting properties of the classical convolutional codes directly determine the corresponding properties of the resulting entanglement-assisted quantum convolutional code. We explain how to encode our CSS entanglement-assisted quantum convolutional codes starting from a stream of information qubits, ancilla qubits, and shared entangled bits.

A Combined Experimental/Computational Investigation of a Rocket Based Combined Cycle Inlet

NASA Technical Reports Server (NTRS)

Smart, Michael K.; Trexler, Carl A.; Goldman, Allen L.

2001-01-01

A rocket based combined cycle inlet geometry has undergone wind tunnel testing and computational analysis with Mach 4 flow at the inlet face. Performance parameters obtained from the wind tunnel tests were the mass capture, the maximum back-pressure, and the self-starting characteristics of the inlet. The CFD analysis supplied a confirmation of the mass capture, the inlet efficiency and the details of the flowfield structure. Physical parameters varied during the test program were cowl geometry, cowl position, body-side bleed magnitude and ingested boundary layer thickness. An optimum configuration was determined for the inlet as a result of this work.

Statistical foundations of liquid-crystal theory: II: Macroscopic balance laws.

PubMed

Seguin, Brian; Fried, Eliot

2013-01-01

Working on a state space determined by considering a discrete system of rigid rods, we use nonequilibrium statistical mechanics to derive macroscopic balance laws for liquid crystals. A probability function that satisfies the Liouville equation serves as the starting point for deriving each macroscopic balance. The terms appearing in the derived balances are interpreted as expected values and explicit formulas for these terms are obtained. Among the list of derived balances appear two, the tensor moment of inertia balance and the mesofluctuation balance, that are not standard in previously proposed macroscopic theories for liquid crystals but which have precedents in other theories for structured media.

Using Dispersed Modes During Model Correlation

NASA Technical Reports Server (NTRS)

Stewart, Eric; Hathcock, Megan

2017-01-01

Using model dispersions as a starting point allows us to quickly adjust a model to reflect new test data: a) The analyst does a lot of work before the test to save time post-test. b) Creating 1000s of model dispersions to provide "coarse tuning," then use Attune to provide the "fine tuning." ?Successful model tuning on three structures: a) TAURUS. b) Ares I-X C) Cart (in backup charts). ?Mode weighting factors, matrix norm method, and XOR vs. MAC all play key roles in determining the BME. The BME process will be used on future tests: a) ISPE modal test (ongoing work). b) SLS modal test (mid 2018).

Statistical foundations of liquid-crystal theory

PubMed Central

Seguin, Brian; Fried, Eliot

2013-01-01

Working on a state space determined by considering a discrete system of rigid rods, we use nonequilibrium statistical mechanics to derive macroscopic balance laws for liquid crystals. A probability function that satisfies the Liouville equation serves as the starting point for deriving each macroscopic balance. The terms appearing in the derived balances are interpreted as expected values and explicit formulas for these terms are obtained. Among the list of derived balances appear two, the tensor moment of inertia balance and the mesofluctuation balance, that are not standard in previously proposed macroscopic theories for liquid crystals but which have precedents in other theories for structured media. PMID:23554513

Comparison of intradermal dilutional testing, skin prick testing, and modified quantitative testing for common allergens.

PubMed

Peltier, Jacques; Ryan, Matthew W

2007-08-01

To compare and correlate wheal size using the Multi-Test II applicator with the endpoint obtained by intradermal dilutional testing (IDT) for 5 common allergens. To examine the safety of modified quantitative testing (MQT) for determining immunotherapy starting doses. Prospective comparative clinical study. A total of 134 subjects were simultaneously skin tested for immediate hypersensitivity using the Multi-Test II device and IDT. There was a 77% concordance between results from IDT and results from MQT. When there was a difference, MQT predicted a safer endpoint for starting immunotherapy in all but 2 cases. Wheal size by SPT is predictive of endpoint by IDT. MQT is nearly as effective as formal IDT in determining endpoint. Modified quantitative testing appears to be a safe alternative to IDT for determining starting doses for immunotherapy.

Computational assessment of folding energy landscapes in heterodimeric coiled coils.

PubMed

André, Ingemar; Bjelic, Sinisa

2018-07-01

The coiled coil structural motif consists of alpha helices supercoiling around each other to form staggered knobs-into-holes packing. Such structures are deceptively simple, especially as they often can be described with parametric equations, but are known to exist in various conformations. Even the simplest systems, consisting of 2 monomers, can assemble into a wide range of states. They can form canonical as well as noncanonical coiled coils, be parallel or antiparallel, where helices associate with different degrees of shift, tilt, and rotation. Here, we investigate the energy landscape of heterodimeric coiled coils by carrying out de novo folding simulations starting from amino acid sequence. We folded a diverse set of 22 heterodimers and demonstrate that the approach is capable of identifying the atomic details in the experimental structure in the majority of cases. Our methodology also enables exploration of alternative states that can be accessible in solution beyond the experimentally determined structure. For many systems, we observe folding energy landscapes with multiple energy minima and several isoenergetic states. By comparing coiled coils from single domains and those extracted from larger proteins, we find that standalone coiled coils have deeper energy wells at the experimentally determined conformation. By folding the competing homodimeric states in addition to the heterodimers, we observe that the structural specificity towards the heteromeric state is often small. Taken together, our results demonstrate that de novo folding simulations can be a powerful tool to characterize structural specificity of coiled coils when coupled to assessment of energy landscapes. © 2018 Wiley Periodicals, Inc.

Structure-property relationships in cubic cuprous iodide: A novel view on stability, chemical bonding, and electronic properties

NASA Astrophysics Data System (ADS)

Pishtshev, A.; Karazhanov, S. Zh.

2017-02-01

Based on the combination of density functional theory and theory-group methods, we performed systematic modeling of γ-CuI structural design at the atomistic level. Being started from the metallic copper lattice, we treated a crystal assembly as a stepwise iodination process characterized in terms of a sequence of intermediate lattice geometries. These geometries were selected and validated via screening of possible structural transformations. The genesis of chemical bonding was studied for three structural transformations by analyzing the relevant changes in the topology of valence electron densities. We determined structural trends driven by metal-ligand coupling. This allowed us to suggest the improved scenario of chemical bonding in γ-CuI. In particular, the unconventional effect of spatial separation of metallic and covalent interactions was found to be very important with respect to the preferred arrangements of valence electrons in the iodination process. We rigorously showed that useful electronic and optical properties of γ-CuI originate from the combination of two separated bonding patterns—strong covalency established in I-Cu tetrahedral connections and noncovalent interactions of copper cores is caused by the 3d10 closed-shell electron configurations. The other finding of ours is that the self-consistency of the GW calculations is crucial for correctly determining the dynamic electronic correlations in γ-CuI. Detail reinvestigation of the quasi-particle energy structure by means of the self-consistent GW approach allowed us to explain how p-type electrical conductivity can be engineered in the material.

Arcjet starting reliability - A multistart test on hydrogen/nitrogen mixtures

NASA Technical Reports Server (NTRS)

Haag, Thomas W.; Curran, Frank M.

1987-01-01

An arcjet starting reliability test was performed to investigate one feasibility issue in the use of arcjets on board a satellite for north-south stationkeeping. A 1 kW arcjet was run on hydrogen/nitrogen gas mixtures simulating decomposed hydrazine. A pulse width modulated power supply with an integral high voltage starting pulser was used for arc ignition and steady-state operation. The test was performed in four phases in order to determine if starting characteristics changed as a result of long term thruster operation. More than 300 successful starts were accumulated over an operating time of 18 hr. Overall results indicate that there is a link between starting characteristics and long term thruster operation; however, the large number of starts had no effect on steady-state performance.

Arcjet starting reliability: A multistart test on hydrogen/nitrogen mixtures

NASA Technical Reports Server (NTRS)

Haag, Thomas W.; Curran, Frank M.

1987-01-01

An arcjet starting reliability test was performed to investigate one feasibility issue in the use of arcjets onboard a satellite for north-south stationkeeping. A 1 kW arcjet was run on hydrogen/nitrogen gas mixtures simulating decomposed hydrazine. A pulse width modulated power supply with an integral high voltage starting pulser was used for arc ignition and steady-state operation. The test was performed in four phases in order to determine if starting characteristics changed as a result of long term thruster operation. More than 300 successful starts were accumulated over an operating time of 18 hrs. Overall results indicate that there is a link between starting characteristics and long term thruster operation; however, the large number of starts had no effect on steady-state performance.

Do the Effects of Head Start Vary by Parental Preacademic Stimulation?

PubMed Central

Miller, Elizabeth B.; Farkas, George; Vandell, Deborah Lowe; Duncan, Greg J.

2014-01-01

Data from the Head Start Impact Study (N=3,185, age = 3–4 years) were used to determine whether one year of Head Start differentially benefited children from homes with high, middle, and low levels of parental preacademic stimulation on three academic outcome domains – early math, early literacy, and receptive vocabulary. Results from residualized growth models showed positive impacts of random assignment to Head Start on all three outcomes, and positive associations between parental preacademic stimulation and academic performance. Two moderated effects were also found. Head Start boosted early math skills the most for children receiving low parental preacademic stimulation. Effects of Head Start on early literacy skills were largest for children receiving moderate levels of parental preacademic stimulation. Implications for Head Start are discussed. PMID:24597729

Protein structure refinement using a quantum mechanics-based chemical shielding predictor.

PubMed

Bratholm, Lars A; Jensen, Jan H

2017-03-01

The accurate prediction of protein chemical shifts using a quantum mechanics (QM)-based method has been the subject of intense research for more than 20 years but so far empirical methods for chemical shift prediction have proven more accurate. In this paper we show that a QM-based predictor of a protein backbone and CB chemical shifts (ProCS15, PeerJ , 2016, 3, e1344) is of comparable accuracy to empirical chemical shift predictors after chemical shift-based structural refinement that removes small structural errors. We present a method by which quantum chemistry based predictions of isotropic chemical shielding values (ProCS15) can be used to refine protein structures using Markov Chain Monte Carlo (MCMC) simulations, relating the chemical shielding values to the experimental chemical shifts probabilistically. Two kinds of MCMC structural refinement simulations were performed using force field geometry optimized X-ray structures as starting points: simulated annealing of the starting structure and constant temperature MCMC simulation followed by simulated annealing of a representative ensemble structure. Annealing of the CHARMM structure changes the CA-RMSD by an average of 0.4 Å but lowers the chemical shift RMSD by 1.0 and 0.7 ppm for CA and N. Conformational averaging has a relatively small effect (0.1-0.2 ppm) on the overall agreement with carbon chemical shifts but lowers the error for nitrogen chemical shifts by 0.4 ppm. If an amino acid specific offset is included the ProCS15 predicted chemical shifts have RMSD values relative to experiments that are comparable to popular empirical chemical shift predictors. The annealed representative ensemble structures differ in CA-RMSD relative to the initial structures by an average of 2.0 Å, with >2.0 Å difference for six proteins. In four of the cases, the largest structural differences arise in structurally flexible regions of the protein as determined by NMR, and in the remaining two cases, the large structural change may be due to force field deficiencies. The overall accuracy of the empirical methods are slightly improved by annealing the CHARMM structure with ProCS15, which may suggest that the minor structural changes introduced by ProCS15-based annealing improves the accuracy of the protein structures. Having established that QM-based chemical shift prediction can deliver the same accuracy as empirical shift predictors we hope this can help increase the accuracy of related approaches such as QM/MM or linear scaling approaches or interpreting protein structural dynamics from QM-derived chemical shift.

Two-dimensional infrared correlation spectroscopy study of the aggregation of cytochrome c in the presence of dimyristoylphosphatidylglycerol.

PubMed Central

Paquet, M J; Laviolette, M; Pézolet, M; Auger, M

2001-01-01

Two-dimensional infrared correlation spectroscopy (2D-IR) was used in this study to investigate the aggregation of cytochrome c in the presence of dimyristoylphosphatidylglycerol. The influence of temperature on the aggregation has been evaluated by monitoring the intensity of a band at 1616 cm(-1), which is characteristic of aggregated proteins, and the 2D-IR analysis has been used to determine the various secondary structure components of cytochrome c involved before and during its aggregation. The 2D-IR correlation analysis clearly reveals for the first time that aggregation starts to occur between nearly native proteins, which then unfold, yielding to further aggregation of the protein. Later in the aggregation process, the formation of intermolecular bonds and unfolding of the alpha-helices appear to be simultaneous. These results lead us to propose a two-step aggregation process. Finally, the results obtained during the heating period clearly indicate that before the protein starts to aggregate, there is a loosening of the tertiary structure of cytochrome c, resulting in a decrease of the beta-sheet content and an increase of the amount of beta-turns. This study clearly demonstrates the potential of 2D-IR spectroscopy to investigate the aggregation of proteins and this technique could therefore be applied to other proteins such as those involved in fibrilogenesis. PMID:11423415

Occupational health and safety assessment of exposure to jet fuel combustion products in air medical transport.

PubMed

MacDonald, Russell D; Thomas, Laura; Rusk, Frederick C; Marques, Shauna D; McGuire, Dan

2010-01-01

Transport medicine personnel are potentially exposed to jet fuel combustion products. Setting-specific data are required to determine whether this poses a risk. This study assessed exposure to jet fuel combustion products, compared various engine ignition scenarios, and determined methods to minimize exposure. The Beechcraft King Air B200 turboprop aircraft equipped with twin turbine engines, using a kerosene-based jet fuel (Jet A-1), was used to measure products of combustion during boarding, engine startup, and flight in three separate engine start scenarios ("shielded": internal engine start, door closed; "exposed": ground power unit start, door open; and "minimized": ground power unit right engine start, door open). Real-time continuous monitoring equipment was used for oxygen, carbon dioxide, carbon monoxide, nitrogen dioxide, hydrogen sulfide, sulfur dioxide, volatile organic compounds, and particulate matter. Integrated methods were used for aldehydes, polycyclic aromatic hydrocarbons, volatile organic compounds, and aliphatic hydrocarbons. Samples were taken in the paramedic breathing zone for approximately 60 minutes, starting just before the paramedics boarded the aircraft. Data were compared against regulated time-weighted exposure thresholds to determine the presence of potentially harmful products of combustion. Polycyclic aromatic hydrocarbons, aldehydes, volatile organic compounds, and aliphatic hydrocarbons were found at very low concentrations or beneath the limits of detection. There were significant differences in exposures to particulates, carbon monoxide, and total volatile organic compound between the "exposed" and "minimized" scenarios. Elevated concentrations of carbon monoxide and total volatile organic compounds were present during the ground power unit-assisted dual-engine start. There were no appreciable exposures during the "minimized" or "shielded" scenarios. Air medical personnel exposures to jet fuel combustion products were generally low and did not exceed established U.S. or Canadian health and safety exposure limits. Avoidance of ground power unit-assisted dual-engine starts and closing the hangar door prior to start minimize or eliminate the occupational exposure.

Correlation of HIV protease structure with Indinavir resistance: a data mining and neural networks approach

NASA Astrophysics Data System (ADS)

Draghici, Sorin; Cumberland, Lonnie T., Jr.; Kovari, Ladislau C.

2000-04-01

This paper presents some results of data mining HIV genotypic and structural data. Our aim is to try to relate structural features of HIV enzymes essential to its reproductive abilities to the drug resistance phenomenon. This paper concentrates on the HIV protease enzyme and Indinavir which is one of the FDA approved protease inhibitors. Our starting point was the current list of HIV mutations related to drug resistance. We used the fact that some molecular structures determined through high resolution X-ray crystallography were available for the protease-Indinavir complex. Starting with these structures and the known mutations, we modelled the mutant proteases and studied the pattern of atomic contacts between the protease and the drug. After suitable pre- processing, these patterns have been used as the input of our data mining process. We have used both supervised and unsupervised learning techniques with the aim of understanding the relationship between structural features at a molecular level and resistance to Indinavir. The supervised learning was aimed at predicting IC90 values for arbitrary mutants. The SOFM was aimed at identifying those structural features that are important for drug resistance and discovering a classifier based on such features. We have used validation and cross validation to test the generalization abilities of the learning paradigm we have designed. The straightforward supervised learning was able to learn very successfully but validation results are less than satisfactory. This is due to the insufficient number of patterns in the training set which in turn is due to the scarcity of the available data. The data mining using SOFM was very successful. We have managed to distinguish between resistant and non-resistant mutants using structural features. We have been able to divide all reported HIV mutants into several categories based on their 3- dimensional molecular structures and the pattern of contacts between the mutant protease and Indinavir. Our classifier shows reasonably good prediction performance being able to predict the drug resistance of previously unseen mutants with an accuracy of between 60% and 70%. We believe that this performance can be greatly improved once more data becomes available. The results presented here support the hypothesis that structural features of the molecular structure can be used in antiviral drug treatment selection and drug design.

Good Seeing: Best Practices for Sustainable Operations at the Air Force Maui Optical and Supercomputing Site

DTIC Science & Technology

2016-01-01

supportive of this work from the start . This research would not have been possible without the contributions made by a number of individuals throughout...and funding structures. We started with these questions in particular based on the primary concerns at AMOS identified in the results of Phase I...from the start . Keck maintains connections with a series of other sites within a remote observing network. Remote observing from the mainland

Conformational Changes and Slow Dynamics through Microsecond Polarized Atomistic Molecular Simulation of an Integral Kv1.2 Ion Channel

PubMed Central

Bjelkmar, Pär; Niemelä, Perttu S.; Vattulainen, Ilpo; Lindahl, Erik

2009-01-01

Structure and dynamics of voltage-gated ion channels, in particular the motion of the S4 helix, is a highly interesting and hotly debated topic in current membrane protein research. It has critical implications for insertion and stabilization of membrane proteins as well as for finding how transitions occur in membrane proteins—not to mention numerous applications in drug design. Here, we present a full 1 µs atomic-detail molecular dynamics simulation of an integral Kv1.2 ion channel, comprising 120,000 atoms. By applying 0.052 V/nm of hyperpolarization, we observe structural rearrangements, including up to 120° rotation of the S4 segment, changes in hydrogen-bonding patterns, but only low amounts of translation. A smaller rotation (∼35°) of the extracellular end of all S4 segments is present also in a reference 0.5 µs simulation without applied field, which indicates that the crystal structure might be slightly different from the natural state of the voltage sensor. The conformation change upon hyperpolarization is closely coupled to an increase in 310 helix contents in S4, starting from the intracellular side. This could support a model for transition from the crystal structure where the hyperpolarization destabilizes S4–lipid hydrogen bonds, which leads to the helix rotating to keep the arginine side chains away from the hydrophobic phase, and the driving force for final relaxation by downward translation is partly entropic, which would explain the slow process. The coordinates of the transmembrane part of the simulated channel actually stay closer to the recently determined higher-resolution Kv1.2 chimera channel than the starting structure for the entire second half of the simulation (0.5–1 µs). Together with lipids binding in matching positions and significant thinning of the membrane also observed in experiments, this provides additional support for the predictive power of microsecond-scale membrane protein simulations. PMID:19229308

Flexible synthesis of poison-frog alkaloids of the 5,8-disubstituted indolizidine-class. II: Synthesis of (-)-209B, (-)-231C, (-)-233D, (-)-235B", (-)-221I, and an epimer of 193E and pharmacological effects at neuronal nicotinic acetylcholine receptors.

PubMed

Kobayashi, Soushi; Toyooka, Naoki; Zhou, Dejun; Tsuneki, Hiroshi; Wada, Tsutomu; Sasaoka, Toshiyasu; Sakai, Hideki; Nemoto, Hideo; Garraffo, H Martin; Spande, Thomas F; Daly, John W

2007-01-01

The 5,8-disubstituted indolizidines constitute the largest class of poison-frog alkaloids. Some alkaloids have been shown to act as noncompetitive blockers at nicotinic acetylcholine receptors but the proposed structures and the biological activities of most of the 5,8-disubstituted indolizidines have not been determined because of limited supplies of the natural products. We have therefore conducted experiments to confirm proposed structures and determine biological activities using synthetic compounds. Recently, we reported that one of this class of alkaloids, (-)-235B', acts as a noncompetitive antagonist for α4β2 nicotinic receptors, and its sensitivity is comparable to that of the classical competitive antagonist for this receptor, dihydro-β-erythroidine. The enantioselective syntheses of (-)-209B, (-)-231C, (-)-233D, (-)-235B", (-)-221I, and what proved to be an epimer of natural 193E, starting from common chiral lactams have been achieved. When we performed electrophysiological recordings to examine the effects of the synthetic alkaloids on two major subtypes of nicotinic receptors (α4β2 and α7) expressed in Xenopus laevis oocytes, (-)-231C effectively blocked α4β2 receptor responses (IC(50 )value, 1.5 μM) with a 7.0-fold higher potency than for blockade of α7 receptor responses. In contrast, synthetic (-)-221I and (-)-epi-193E were more potent in blocking α7 receptor responses (IC(50 )value, 4.4 μM and 9.1 μM, respectively) than α4β2 receptor responses (5.3-fold and 2.0-fold, respectively). We achieved the total synthesis of (-)-209B, (-)-231C, (-)-233D, (-)-235B", (-)-221I, and an epimer of 193E starting from common chiral lactams, and the absolute stereochemistry of natural (-)-233D was determined. Furthermore, the relative stereochemistry of (-)-231C and (-)-221I was also determined. The present asymmetric synthesis of the proposed structure for 193E revealed that the C-8 configuration of natural 193E should be revised. The selectivity for α4β2 and α7 nicotinic receptors differed markedly for the 5,8-disubstituted indolizidines tested, and thus it appears that the nature of the side chains in these indolizidines is crucial with regard to subtype-selectivity.

Early structural development in melt-quenched polymer PTT from atomistic molecular dynamic simulations

NASA Astrophysics Data System (ADS)

Hsieh, Min-Kang; Lin, Shiang-Tai

2009-12-01

Molecular dynamics simulations are performed to study the initial structural development in poly(trimethylene terephthalate) (PTT) when quenched below its melting point. The development of local ordering has been observed in our simulations. The thermal properties, such as the glass transition temperature (Tg) and the melting temperature (Tm), determined from our simulations are in reasonable agreement with experimental values. It is found that, between these two temperatures, the number of local structures quickly increases during the thermal relaxation period soon after the system is quenched and starts to fluctuate afterwards. The formation and development of local structures is found to be driven mainly by the torsional and van der Waals forces and follows the classical nucleation-growth mechanism. The variation of local structures' fraction with temperature exhibits a maximum between Tg and Tm, resembling the temperature dependence of the crystallization rate for most polymers. In addition, the backbone torsion distribution for segments within the local structures preferentially reorganizes to the trans-gauche-gauche-trans (t-g-g-t) conformation, the same as that in the crystalline state. As a consequence, we believe that such local structural ordering could be the baby nuclei that have been suggested to form in the early stage of polymer crystallization.

Spontaneous formation of polyglutamine nanotubes with molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Laghaei, Rozita; Mousseau, Normand

2010-04-01

Expansion of polyglutamine (polyQ) beyond the pathogenic threshold (35-40 Gln) is associated with several neurodegenerative diseases including Huntington's disease, several forms of spinocerebellar ataxias and spinobulbar muscular atrophy. To determine the structure of polyglutamine aggregates we perform replica-exchange molecular dynamics simulations coupled with the optimized potential for effective peptide forcefield. Using a range of temperatures from 250 to 700 K, we study the aggregation kinetics of the polyglutamine monomer and dimer with chain lengths from 30 to 50 residues. All monomers show a similar structural change at the same temperature from α-helical structure to random coil, without indication of any significant β-strand. For dimers, by contrast, starting from random structures, we observe spontaneous formation of antiparallel β-sheets and triangular and circular β-helical structures for polyglutamine with 40 residues in a 400 ns 50 temperature replica-exchange molecular dynamics simulation (total integrated time 20 μs). This ˜32 Å diameter structure reorganizes further into a tight antiparallel double-stranded ˜22 Å nanotube with 22 residues per turn close to Perutz' model for amyloid fibers as water-filled nanotubes. This diversity of structures suggests the existence of polymorphism for polyglutamine with possibly different pathways leading to the formation of toxic oligomers and to fibrils.

Spousal Capital as a Resource for Couples Starting a Business

ERIC Educational Resources Information Center

Matzek, Amanda E.; Gudmunson, Clinton G.; Danes, Sharon M.

2010-01-01

This longitudinal study finds that spousal capital is an important resource for entrepreneurs starting a business because it has implications for business sustainability and couple relationship quality. Structural equation modeling supported a process whereby gender had an impact on spousal involvement in the business, which was positively…

A Comparison of Written Compositions of Head-Start Pupils with Non-Head-Start Pupils.

ERIC Educational Resources Information Center

Houston, David Ree

This study--a follow-up to one conducted by Giles in 1965-- compared the written compositions of fourth grade pupils who had been in Project Head Start in the summer of 1965 with those of comparable pupils not in the program to determine possible differences in their written language development. Seventy Negro students were divided by sex and…

Research-Based Responses to Key Questions about the 2010 Head Start Impact Study. Early Childhood Highlights. Volume 2, Issue 1

ERIC Educational Resources Information Center

Child Trends, 2011

2011-01-01

Since 1965, Head Start has provided comprehensive services to help prepare the nation's most disadvantaged three- to five-year-old children for school and to strengthen their families. In 1998 Congress instructed the Department of Health and Human Services (DHHS) to conduct an evaluation of Head Start to determine its impact on child development…

How Does Your Protein Fold? Elucidating the Apomyoglobin Folding Pathway

PubMed Central

Dyson, H. Jane; Wright, Peter E.

2017-01-01

Conspectus Although each type of protein fold and in some cases individual proteins within a fold classification can have very different mechanisms of folding, the underlying biophysical and biochemical principles that operate to cause a linear polypeptide chain to fold into a globular structure must be the same. In an aqueous solution, the protein takes up the thermodynamically most stable structure, but the pathway along which the polypeptide proceeds in order to reach that structure is a function of the amino acid sequence, which must be the final determining factor, not only in shaping the final folded structure, but in dictating the folding pathway. A number of groups have focused on a single protein or group of proteins, to determine in detail the factors that influence the rate and mechanism of folding in a defined system, with the hope that hypothesis-driven experiments can elucidate the underlying principles governing the folding process. Our research group has focused on the folding of the globin family of proteins, and in particular on the monomeric protein apomyoglobin. Apomyoglobin (apoMb) folds relatively slowly (~2 seconds) via an ensemble of obligatory intermediates that form rapidly after the initiation of folding. The folding pathway can be dissected using rapid-mixing techniques, which can probe processes in the millisecond time range. Stopped-flow measurements detected by circular dichroism (CD) or fluorescence spectroscopy give information on the rates of folding events. Quench-flow experiments utilize the differential rates of hydrogen-deuterium exchange of amide protons protected in parts of the structure that are folded early; protection of amides can be detected by mass spectrometry or proton nuclear magnetic resonance spectroscopy (NMR). In addition, apoMb forms an intermediate at equilibrium at pH ~ 4, which is sufficiently stable for it to be structurally characterized by solution methods such as CD, fluorescence and NMR spectroscopies, and the conformational ensembles formed in the presence of denaturing agents and low pH can be characterized as models for the unfolded states of the protein. Newer NMR techniques such as measurement of residual dipolar couplings in the various partly folded states, and relaxation dispersion measurements to probe invisible states present at low concentrations, have contributed to providing a detailed picture of the apomyoglobin folding pathway. The research summarized in this review was aimed at characterizing and comparing the equilibrium and kinetic intermediates both structurally and dynamically, as well as delineating the complete folding pathway at a residue-specific level, in order to answer the question “What is it about the amino acid sequence that causes each molecule in the unfolded protein ensemble to start folding, and, once started, to proceed towards the formation of the correctly folded three-dimensional structure?” PMID:28032989

Structural basis of DNA sequence recognition by the response regulator PhoP in Mycobacterium tuberculosis.

PubMed

He, Xiaoyuan; Wang, Liqin; Wang, Shuishu

2016-04-15

The transcriptional regulator PhoP is an essential virulence factor in Mycobacterium tuberculosis, and it presents a target for the development of new anti-tuberculosis drugs and attenuated tuberculosis vaccine strains. PhoP binds to DNA as a highly cooperative dimer by recognizing direct repeats of 7-bp motifs with a 4-bp spacer. To elucidate the PhoP-DNA binding mechanism, we determined the crystal structure of the PhoP-DNA complex. The structure revealed a tandem PhoP dimer that bound to the direct repeat. The surprising tandem arrangement of the receiver domains allowed the four domains of the PhoP dimer to form a compact structure, accounting for the strict requirement of a 4-bp spacer and the highly cooperative binding of the dimer. The PhoP-DNA interactions exclusively involved the effector domain. The sequence-recognition helix made contact with the bases of the 7-bp motif in the major groove, and the wing interacted with the adjacent minor groove. The structure provides a starting point for the elucidation of the mechanism by which PhoP regulates the virulence of M. tuberculosis and guides the design of screening platforms for PhoP inhibitors.

Trends and structural shifts in health tourism: evidence from seasonal time-series data on health-related travel spending by Canada during 1970-2010.

PubMed

Loh, Chung-Ping A

2015-05-01

There has been a growing interest in better understanding the trends and determinants of health tourism activities. While much of the expanding literature on health tourism offers theoretical or qualitative discussion, empirical evidences has been lacking. This study employs Canada's outbound health tourism activities as an example to examine the trends in health tourism and its association with changing domestic health care market characteristics. A time-series model that accounts for potential structural changes in the trend is employed to analyze the quarterly health-related travel spending series reported in the Balance of Payments Statistics (BOPS) during 1970-2010 (n = 156). We identified a structural shift point which marks the start of an accelerated growth of health tourism and a flattened seasonality in such activities. We found that the health tourism activities of Canadian consumers increase when the private investment in medical facilities declines or when the private MPI increases during the years following the structural-change. We discussed the possible linkage of the structural shift to the General Agreement on Trade in Services (GATS), which went into effect in January, 1995. Copyright © 2015 Elsevier Ltd. All rights reserved.

Evaluating the personality structure of semi-captive Asian elephants living in their natural habitat

PubMed Central

Adams, Mark J.; Mar, Khyne U; Lahdenperä, Mirkka

2018-01-01

Data on personality for long-lived, highly social wild mammals with high cognitive abilities are rare. We investigated the personality structure of Asian elephants (Elephas maximus) by using a large sample of semi-captive timber elephants in Myanmar. Data were collected during 2014–2017 using questionnaires, for which elephant riders (mahouts) rated 28 behavioural adjectives of elephants. Repeated questionnaires were obtained for each elephant from several raters whenever possible, resulting in 690 ratings of 150 female and 107 male elephants. We started by performing a confirmatory factor analysis to compare the fit of our data to a previously published captive elephant personality structure. Owing to a poor fit of this model to our data, we proceeded by performing explanatory factor analysis to determine the personality structure in our study population. This model suggested that personality in these elephants was manifested as three factors that we labelled as Attentiveness, Sociability and Aggressiveness. This structure did not differ between the sexes. These results provide the basis for future research on the link between personality and reproductive success in this endangered species and more generally, help to resolve the selective pressures on personalities in long-lived, highly social species. PMID:29515900

A transcriptomics investigation into pine reproductive organ development.

PubMed

Niu, Shihui; Yuan, Huwei; Sun, Xinrui; Porth, Ilga; Li, Yue; El-Kassaby, Yousry A; Li, Wei

2016-02-01

The development of reproductive structures in gymnosperms is still poorly studied because of a lack of genomic information and useful genetic tools. The hermaphroditic reproductive structure derived from unisexual gymnosperms is an even less studied aspect of seed plant evolution. To extend our understanding of the molecular mechanism of hermaphroditism and the determination of sexual identity of conifer reproductive structures in general, unisexual and bisexual cones from Pinus tabuliformis were profiled for gene expression using 60K microarrays. Expression patterns of genes during progression of sexual cone development were analysed using RNA-seq. The results showed that, overall, the transcriptomes of male structures in bisexual cones were more similar to those of female cones. However, the expression of several MADS-box genes in the bisexual cones was similar to that of male cones at the more juvenile developmental stage, while despite these expression shifts, male structures of bisexual cones and normal male cones were histologically indistinguishable and cone development was continuous. This study represents a starting point for in-depth analysis of the molecular regulation of cone development and also the origin of hermaphroditism in pine. © 2015 The Authors. New Phytologist © 2015 New Phytologist Trust.

Determination of starting materials, intermediates, and subsidiary colors in the color additive Food Red No. 106 (Sulforhodamine B) using high-performance liquid chromatography.

PubMed

Tatebe, Chiye; Ohtsuki, Takashi; Fujita, Tsuyoshi; Nishiyama, Koji; Itoh, Sumio; Sugimoto, Naoki; Kubota, Hiroki; Tada, Atsuko; Sato, Kyoko; Akiyama, Hiroshi

2017-12-15

The main subsidiary color of structure in Food Red No. 106 (R106) was identified to be a desethyl derivative (R106-SubA). High-performance liquid chromatography (HPLC) was performed for the quantitative determination of benzaldehyde-2,4-disulfonic acid, N,N-diethyl-m-aminophenol, leuco acid, pyrone acid, R106-SubA, etc. in R106. An ammonium acetate solution (20mM) and acetonitrile:water (7:3) were used to stabilize the retention time of the HPLC analytes. The linearity of the calibration curves was in the range of 0.05-10μg/mL, with good correlation coefficients (R 2 >0.9983). The recoveries of impurities at levels 0.1%, 0.5% and 1% ranged from 94.2% to 106.6% with relative standard deviations of 0.1%-1.0%. While surveying commercial R106, the amounts obtained by area% determination were similar to those obtained by the calibration-curve determination. The area% determination by HPLC for the determinations of impurities in R106 is a simple and reliable method and can be applied in routine analysis. Copyright © 2017 Elsevier Ltd. All rights reserved.

Distance determination to Broad Line Absorbers in AGN

NASA Astrophysics Data System (ADS)

Bautista, Manuel; Arav, N.; Dunn, J.; Edmonds, D.; Korista, K. T.; Moe, M.; Benn, C.; Ignacio, G.

2009-01-01

We present various techniques for the determination of the physical conditions (density, temperature, total hydrogen column density, and ionization structure), chemical composition, and distances of Broad Line Absorbers (BAL) to the central engine in AGN. We start by discussing various density diagnostics from absorption lines from species such as C II, Si II, and Fe III. On the other hand, lines from metastable levels Fe II are often affected by Bowen fluorescence by scattered C IV photons. Lines from metastable levels of Ni II are usually excited by continuum fluorescence and mostly sensitive to the strength of the radiation field shortward of the Lyman continuum and as such they cam be used as direct distance indicators. Further, we show how the total hydrogen density of the absorber, its ionization parameter and distance can be determined through photoionization modeling of the absorber. Finally, we present our results for outflows of three different quasars: QSO 2359-1241 and SDSS J0318-0600.

Fire modeling in a nonventilated corridor

NASA Astrophysics Data System (ADS)

Lulea, Marius Dorin; Iordache, Vlad; Năstase, Ilinca

2018-02-01

The main objective of this study was to determine the effect of fire in a nonventilated corridor. A real-scale model of a corridor has been modeled in Fire Dynamics Simulator(F.D.S.) in order to determine the evolution of indoor temperatures, the visibility and the oxygen quantities during a fire. The start time of a sprinkler has also been determined. The use of sprinklers in buildings has become a necessity and a requirement imposed by technical norms. The provision of this type of installation has become a common feature in buildings with a high fire risk, with two main effects: fire extinction and protection of structural and partition elements from high temperatures[15]. The ultimate goal is to ensure optimal conditions for saving the building users, intervention teams and maintaining the stability of the building. Low temperatures and good visibility on the escape routes during a fire are the basic conditions to ensure the optimal evacuation of users.

On the mechanism of flow evolution in shock-tube experiments

NASA Astrophysics Data System (ADS)

Kiverin, Alexey; Yakovenko, Ivan

2018-02-01

The paper studies numerically the flow development behind the shock wave propagating inside the tube. The detailed analysis of the flow patterns behind the shock wave allows determination of the gas-dynamical origins of the temperature non-uniformities responsible for the subsequent localized start of chemical reactions in the test mixture. In particular, it is shown that the temperature field structure is determined mainly by the mechanisms of boundary layer instability development. The kinetic energy dissipation related to the flow deceleration inside boundary layer results in local heating of the test gas. At the same time, the heat losses to the tube wall lead to the cooling of the gas. Therefore the temperature stratification takes place on the scales of the boundary layer. As soon as the shock wave reflected from the end-wall of the tube interacts with the developed boundary layer the localized hot regions arise at a certain distance from the end wall. The position of these hot regions is associated with the zones of shock wave interaction with roller vortices at the margin between the boundary layer and the bulk flow. Formulated mechanism of the temperature field evolution can be used to explain the peculiarities of non-steady shock-induced ignition of combustible mixtures with moderate ignition delay times, where the ignition starts inside localized kernels at distance from the end wall.

Fostering a Child's Foundational Skills Leading to Self-Determination: A Case Study of a Refugee Family, a Head Start Agency, and Their Family-Professional Partnership

ERIC Educational Resources Information Center

Haines, Shana Jackson

2013-01-01

This qualitative case study investigated and described the views of both Head Start staff and a refugee family regarding adult fostering of foundational skills leading to self-determination in a young child at risk for disability as well as how these adults worked together in partnership. Chapter 1 provides an overview of this dissertation. It…

Galactic Cosmic-Ray Anistropy During the Forbush Decrease Starting 2013 April 13

NASA Astrophysics Data System (ADS)

Tortermpun, U.; Ruffolo, D.; Bieber, J. W.

2018-01-01

The flux of Galactic cosmic rays (GCRs) can undergo a Forbush decrease (FD) during the passage of a shock, sheath region, or magnetic flux rope associated with a coronal mass ejection (CME). Cosmic-ray observations during FDs can provide information complementary to in situ observations of the local plasma and magnetic field, because cosmic-ray distributions allow remote sensing of distant conditions. Here we develop techniques to determine the GCR anisotropy before and during an FD using data from the worldwide network of neutron monitors, for a case study of the FD starting on 2013 April 13. We find that at times with strong magnetic fluctuations and strong cosmic-ray scattering, there were spikes of high perpendicular anisotropy and weak parallel anisotropy. In contrast, within the CME flux rope there was a strong parallel anisotropy in the direction predicted from a theory of drift motions into one leg of the magnetic flux rope and out the other, confirming that the anisotropy can remotely sense a large-scale flow of GCRs through a magnetic flux structure.

Self-dual gravity is completely integrable

NASA Astrophysics Data System (ADS)

Nutku, Y.; Sheftel, M. B.; Kalayci, J.; Yazıcı, D.

2008-10-01

We discover a multi-Hamiltonian structure of a complex Monge-Ampère equation (CMA) set in a real first-order 2-component form. Therefore, by Magri's theorem this is a completely integrable system in four real dimensions. We start with Lagrangian and Hamiltonian densities and obtain a symplectic form and the Hamiltonian operator that determines the Dirac bracket. We have calculated all point symmetries of the 2-component CMA system and Hamiltonians of the symmetry flows. We have found two new real recursion operators for symmetries which commute with the operator of a symmetry condition on solutions of the CMA system. These operators form two Lax pairs for the 2-component system. The recursion operators, applied to the first Hamiltonian operator, generate infinitely many real Hamiltonian structures. We show how to construct an infinite hierarchy of higher commuting flows together with the corresponding infinite chain of their Hamiltonians.

qPCR for second year undergraduates: A short, structured inquiry to illustrate differential gene expression.

PubMed

McCauslin, Christine Seitz; Gunn, Kathryn Elaine; Pirone, Dana; Staiger, Jennifer

2015-01-01

We describe a structured inquiry laboratory exercise that examines transcriptional regulation of the NOS2 gene under conditions that simulate the inflammatory response in macrophages. Using quantitative PCR and the comparative CT method, students are able determine whether transcriptional activation of NOS2 occurs and to what degree. The exercise is aimed at second year undergraduates who possess basic knowledge of gene expression events. It requires only 4-5 hr of dedicated laboratory time and focuses on use of the primary literature, data analysis, and interpretation. Importantly, this exercise provides a mechanism to introduce the concept of differential gene expression and provides a starting point for development of more complex guided or open inquiry projects for students moving into upper level molecular biology, immunology, and biochemistry course work. © 2015 The International Union of Biochemistry and Molecular Biology.

Introduction of the ASGARD code (Automated Selection and Grouping of events in AIA Regional Data)

NASA Astrophysics Data System (ADS)

Bethge, Christian; Winebarger, Amy; Tiwari, Sanjiv K.; Fayock, Brian

2017-08-01

We have developed the ASGARD code to automatically detect and group brightenings ("events") in AIA data. The event selection and grouping can be optimized to the respective dataset with a multitude of control parameters. The code was initially written for IRIS data, but has since been optimized for AIA. However, the underlying algorithm is not limited to either and could be used for other data as well.Results from datasets in various AIA channels show that brightenings are reliably detected and that coherent coronal structures can be isolated by using the obtained information about the start, peak, and end times of events. We are presently working on a follow-up algorithm to automatically determine the heating and cooling timescales of coronal structures. This will be done by correlating the information from different AIA channels with different temperature responses. We will present the code and preliminary results.

Surrogate Modeling of High-Fidelity Fracture Simulations for Real-Time Residual Strength Predictions

NASA Technical Reports Server (NTRS)

Spear, Ashley D.; Priest, Amanda R.; Veilleux, Michael G.; Ingraffea, Anthony R.; Hochhalter, Jacob D.

2011-01-01

A surrogate model methodology is described for predicting in real time the residual strength of flight structures with discrete-source damage. Starting with design of experiment, an artificial neural network is developed that takes as input discrete-source damage parameters and outputs a prediction of the structural residual strength. Target residual strength values used to train the artificial neural network are derived from 3D finite element-based fracture simulations. A residual strength test of a metallic, integrally-stiffened panel is simulated to show that crack growth and residual strength are determined more accurately in discrete-source damage cases by using an elastic-plastic fracture framework rather than a linear-elastic fracture mechanics-based method. Improving accuracy of the residual strength training data would, in turn, improve accuracy of the surrogate model. When combined, the surrogate model methodology and high-fidelity fracture simulation framework provide useful tools for adaptive flight technology.

Structural Degradation and Swelling of Lipid Bilayer under the Action of Benzene.

PubMed

Odinokov, Alexey; Ostroumov, Denis

2015-12-03

Benzene and other nonpolar organic solvents can accumulate in the lipid bilayer of cellular membranes. Their effect on the membrane structure and fluidity determines their toxic properties and antibiotic action of the organic solvents on the bacteria. We performed molecular dynamics simulations of the interaction of benzene with the dimyristoylphosphatidylcholine (DMPC) bilayer. An increase in the membrane surface area and fluidity was clearly detected. Changes in the acyl chain ordering, tilt angle, and overall bilayer thickness were, however, much less marked. The dependence of all computed quantities on the benzene content showed two regimes separated by the solubility limit of benzene in water. When the amount of benzene exceeded this point, a layer of almost pure benzene started to grow between the membrane leaflets. This process corresponds to the nucleation of a new phase and provides a molecular mechanism for the mechanical rupture of the bilayer under the action of nonpolar compounds.

Super Stable Ferroelectrics with High Curie Point.

PubMed

Gao, Zhipeng; Lu, Chengjia; Wang, Yuhang; Yang, Sinuo; Yu, Yuying; He, Hongliang

2016-04-07

Ferroelectric materials are of great importance in the sensing technology due to the piezoelectric properties. Thermal depoling behavior of ferroelectrics determines the upper temperature limit of their application. So far, there is no piezoelectric material working above 800 °C available. Here, we show Nd2Ti2O7 with a perovskite-like layered structure has good resistance to thermal depoling up to 1400 °C. Its stable behavior is because the material has only 180° ferroelectric domains, complex structure change at Curie point (Tc) and their sintering temperature is below their Tc, which avoided the internal stresses produced by the unit cell volume change at Tc. The phase transition at Tc shows a first order behavior which involving the tilting and rotation of the octahedron. The Curie - Weiss temperature is calculated, which might explain why the thermal depoling starts at about 1400 °C.

Surrogate Modeling of High-Fidelity Fracture Simulations for Real-Time Residual Strength Predictions

NASA Technical Reports Server (NTRS)

Spear, Ashley D.; Priest, Amanda R.; Veilleux, Michael G.; Ingraffea, Anthony R.; Hochhalter, Jacob D.

2011-01-01

A surrogate model methodology is described for predicting, during flight, the residual strength of aircraft structures that sustain discrete-source damage. Starting with design of experiment, an artificial neural network is developed that takes as input discrete-source damage parameters and outputs a prediction of the structural residual strength. Target residual strength values used to train the artificial neural network are derived from 3D finite element-based fracture simulations. Two ductile fracture simulations are presented to show that crack growth and residual strength are determined more accurately in discrete-source damage cases by using an elastic-plastic fracture framework rather than a linear-elastic fracture mechanics-based method. Improving accuracy of the residual strength training data does, in turn, improve accuracy of the surrogate model. When combined, the surrogate model methodology and high fidelity fracture simulation framework provide useful tools for adaptive flight technology.

Super Stable Ferroelectrics with High Curie Point

PubMed Central

Gao, Zhipeng; Lu, Chengjia; Wang, Yuhang; Yang, Sinuo; Yu, Yuying; He, Hongliang

2016-01-01

Ferroelectric materials are of great importance in the sensing technology due to the piezoelectric properties. Thermal depoling behavior of ferroelectrics determines the upper temperature limit of their application. So far, there is no piezoelectric material working above 800 °C available. Here, we show Nd2Ti2O7 with a perovskite-like layered structure has good resistance to thermal depoling up to 1400 °C. Its stable behavior is because the material has only 180° ferroelectric domains, complex structure change at Curie point (Tc) and their sintering temperature is below their Tc, which avoided the internal stresses produced by the unit cell volume change at Tc. The phase transition at Tc shows a first order behavior which involving the tilting and rotation of the octahedron. The Curie – Weiss temperature is calculated, which might explain why the thermal depoling starts at about 1400 °C. PMID:27053338

Two-dimensional and three-dimensional evaluation of the deformation relief

NASA Astrophysics Data System (ADS)

Alfyorova, E. A.; Lychagin, D. V.

2017-12-01

This work presents the experimental results concerning the research of the morphology of the face-centered cubic single crystal surface after compression deformation. Our aim is to identify the method of forming a quasiperiodic profile of single crystals with different crystal geometrical orientation and quantitative description of deformation structures. A set of modern methods such as optical and confocal microscopy is applied to determine the morphology of surface parameters. The results show that octahedral slip is an integral part of the formation of the quasiperiodic profile surface starting with initial strain. The similarity of the formation process of the surface profile at different scale levels is given. The size of consistent deformation regions is found. This is 45 µm for slip lines ([001]-single crystal) and 30 µm for mesobands ([110]-single crystal). The possibility of using two- and three-dimensional roughness parameters to describe the deformation structures was shown.

Layered copper hydroxide n-alkylsulfonate salts: synthesis, characterization, and magnetic behaviors in relation to the basal spacing.

PubMed

Park, Seong-Hun; Lee, Cheol Eui

2005-01-27

A series of hybrid inorganic-organic copper(II) hydroxy n-alkylsulfonate with a triangular lattice, Cu(2)(OH)(3)(C(n)H(2)(n)(+1)SO(3)) (n = 6, 8, 10), are prepared by anion exchange, starting from copper hydroxy nitrate Cu(2)(OH)(3)NO(3). These compounds show a layered structure as determined by X-ray diffraction, with interlayer distances of 14.3-34.8 A in alternation with interdigitated bilayer packing. Magnetic properties have been investigated by means of dc and ac measurements. All the compounds show similar metamagnet behaviors, with a Neel temperature of about 11 K. A subtle difference in the ac magnetic susceptibility among the compounds is understood by the existence of hydrogen bonding between the sulfonate headgroup and the hydroxide anion. A detailed molecular structure of the alkyl chains incorporated to the inorganic copper hydroxide layer is also discussed from the FTIR data.

Ergothioneine biosynthetic methyltransferase EgtD reveals the structural basis of aromatic amino acid betaine biosynthesis.

PubMed

Vit, Allegra; Misson, Laëtitia; Blankenfeldt, Wulf; Seebeck, Florian P

2015-01-02

Ergothioneine is an N-α-trimethyl-2-thiohistidine derivative that occurs in human, plant, fungal, and bacterial cells. Biosynthesis of this redox-active betaine starts with trimethylation of the α-amino group of histidine. The three consecutive methyl transfers are catalyzed by the S-adenosylmethionine-dependent methyltransferase EgtD. Three crystal structures of this enzyme in the absence and in the presence of N-α-dimethylhistidine and S-adenosylhomocysteine implicate a preorganized array of hydrophilic interactions as the determinants for substrate specificity and apparent processivity. We identified two active site mutations that change the substrate specificity of EgtD 10(7)-fold and transform the histidine-methyltransferase into a proficient tryptophan-methyltransferase. Finally, a genomic search for EgtD homologues in fungal genomes revealed tyrosine and tryptophan trimethylation activity as a frequent trait in ascomycetous and basidomycetous fungi. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Revisiting the NMR structure of the ultrafast downhill folding protein gpW from bacteriophage λ.

PubMed

Sborgi, Lorenzo; Verma, Abhinav; Muñoz, Victor; de Alba, Eva

2011-01-01

GpW is a 68-residue protein from bacteriophage λ that participates in virus head morphogenesis. Previous NMR studies revealed a novel α+β fold for this protein. Recent experiments have shown that gpW folds in microseconds by crossing a marginal free energy barrier (i.e., downhill folding). These features make gpW a highly desirable target for further experimental and computational folding studies. As a step in that direction, we have re-determined the high-resolution structure of gpW by multidimensional NMR on a construct that eliminates the purification tags and unstructured C-terminal tail present in the prior study. In contrast to the previous work, we have obtained a full manual assignment and calculated the structure using only unambiguous distance restraints. This new structure confirms the α+β topology, but reveals important differences in tertiary packing. Namely, the two α-helices are rotated along their main axis to form a leucine zipper. The β-hairpin is orthogonal to the helical interface rather than parallel, displaying most tertiary contacts through strand 1. There also are differences in secondary structure: longer and less curved helices and a hairpin that now shows the typical right-hand twist. Molecular dynamics simulations starting from both gpW structures, and calculations with CS-Rosetta, all converge to our gpW structure. This confirms that the original structure has strange tertiary packing and strained secondary structure. A comparison of NMR datasets suggests that the problems were mainly caused by incomplete chemical shift assignments, mistakes in NOE assignment and the inclusion of ambiguous distance restraints during the automated procedure used in the original study. The new gpW corrects these problems, providing the appropriate structural reference for future work. Furthermore, our results are a cautionary tale against the inclusion of ambiguous experimental information in the determination of protein structures.

Determination of Rotordynamic Coefficients for Labyrinth Seals and Application to Rotordynamic Design Calculations

NASA Technical Reports Server (NTRS)

Weiser, P.; Nordmann, R.

1991-01-01

In today's rotordynamic calculations, the input parameters for a finite element analysis (FEA) determine very much the reliability of eigenvalue and eigenmode predictions. While modeling of an elastic structure by means of beam elements etc. is relatively straightforward to perform and the input data for journal bearings are usually known exactly enough, the determination of stiffness and damping for labyrinth seals is still the subject of many investigations. Therefore, the rotordynamic influence of labyrinths is often not included in FEA for rotating machinery because of a lack of computer programs to calculate these parameters. This circumstance can give rise to severe vibration problems especially for high performance turbines or compressors, resulting in remarkable economic losses. The forces generated in labyrinths can be described for small motions around the seal center with a linearized force-motion relationship. Several years ago, we started with the development of computer codes for the determination of rotordynamic seal coefficients. Our different approaches to evaluate the dynamic fluid forces generated by turbulent, compressible seal flow are introduced.

Home Start Followup Study: A Study of Long-Term Impact of Home Start on Program Participants. Executive Summary.

ERIC Educational Resources Information Center

Bache, William; Nauta, Marrit J.

This paper provides a summary of a Home Start Followup Study (HSFS) which was initiated in 1976. An attempt was made to examine the durability of gains made as the result of families' (parents and their 3- to 5-year-old children) participation in the program. In addition, the study was designed to determine whether program duration (one versus two…

Transforming the structure of a health system.

PubMed

Reilly, Patrick

2012-06-01

In starting the planning process for an organization's transformation or restructuring, healthcare finance leaders should: Identify strategic imperatives for the organization and physicians, Remember the organization's core area of business, Define the starting point and create clear objectives, Develop a strategy that engages front-line employees to change the culture of the organization.

Quantum many-body effects in x-ray spectra efficiently computed using a basic graph algorithm

NASA Astrophysics Data System (ADS)

Liang, Yufeng; Prendergast, David

2018-05-01

The growing interest in using x-ray spectroscopy for refined materials characterization calls for an accurate electronic-structure theory to interpret the x-ray near-edge fine structure. In this work, we propose an efficient and unified framework to describe all the many-electron processes in a Fermi liquid after a sudden perturbation (such as a core hole). This problem has been visited by the Mahan-Noziéres-De Dominicis (MND) theory, but it is intractable to implement various Feynman diagrams within first-principles calculations. Here, we adopt a nondiagrammatic approach and treat all the many-electron processes in the MND theory on an equal footing. Starting from a recently introduced determinant formalism [Phys. Rev. Lett. 118, 096402 (2017), 10.1103/PhysRevLett.118.096402], we exploit the linear dependence of determinants describing different final states involved in the spectral calculations. An elementary graph algorithm, breadth-first search, can be used to quickly identify the important determinants for shaping the spectrum, which avoids the need to evaluate a great number of vanishingly small terms. This search algorithm is performed over the tree-structure of the many-body expansion, which mimics a path-finding process. We demonstrate that the determinantal approach is computationally inexpensive even for obtaining x-ray spectra of extended systems. Using Kohn-Sham orbitals from two self-consistent fields (ground and core-excited state) as input for constructing the determinants, the calculated x-ray spectra for a number of transition metal oxides are in good agreement with experiments. Many-electron aspects beyond the Bethe-Salpeter equation, as captured by this approach, are also discussed, such as shakeup excitations and many-body wave function overlap considered in Anderson's orthogonality catastrophe.

Optical Modeling Activities for the James Webb Space Telescope (JWST) Project. II; Determining Image Motion and Wavefront Error Over an Extended Field of View with a Segmented Optical System

NASA Technical Reports Server (NTRS)

Howard, Joseph M.; Ha, Kong Q.

2004-01-01

This is part two of a series on the optical modeling activities for JWST. Starting with the linear optical model discussed in part one, we develop centroid and wavefront error sensitivities for the special case of a segmented optical system such as JWST, where the primary mirror consists of 18 individual segments. Our approach extends standard sensitivity matrix methods used for systems consisting of monolithic optics, where the image motion is approximated by averaging ray coordinates at the image and residual wavefront error is determined with global tip/tilt removed. We develop an exact formulation using the linear optical model, and extend it to cover multiple field points for performance prediction at each instrument aboard JWST. This optical model is then driven by thermal and dynamic structural perturbations in an integrated modeling environment. Results are presented.

Magnetic properties of single crystal alpha-benzoin oxime: An EPR study

NASA Astrophysics Data System (ADS)

Sayin, Ulku; Dereli, Ömer; Türkkan, Ercan; Ozmen, Ayhan

2012-02-01

The electron paramagnetic resonance (EPR) spectra of gamma irradiated single crystals of alpha-benzoinoxime (ABO) have been examined between 120 and 440 K. Considering the dependence on temperature and the orientation of the spectra of single crystals in the magnetic field, we identified two different radicals formed in irradiated ABO single crystals. To theoretically determine the types of radicals, the most stable structure of ABO was obtained by molecular mechanic and B3LYP/6-31G(d,p) calculations. Four possible radicals were modeled and EPR parameters were calculated for the modeled radicals using the B3LYP method and the TZVP basis set. Calculated values of two modeled radicals were in strong agreement with experimental EPR parameters determined from the spectra. Additional simulated spectra of the modeled radicals, where calculated hyperfine coupling constants were used as starting points for simulations, were well matched with experimental spectra.

Performance monitoring for new phase dynamic optimization of instruction dispatch cluster configuration

DOEpatents

Balasubramonian, Rajeev [Sandy, UT; Dwarkadas, Sandhya [Rochester, NY; Albonesi, David [Ithaca, NY

2012-01-24

In a processor having multiple clusters which operate in parallel, the number of clusters in use can be varied dynamically. At the start of each program phase, the configuration option for an interval is run to determine the optimal configuration, which is used until the next phase change is detected. The optimum instruction interval is determined by starting with a minimum interval and doubling it until a low stability factor is reached.

Metabolic syndrome impairs reactivity and wall mechanics of cerebral resistance arteries in obese Zucker rats.

PubMed

Brooks, Steven D; DeVallance, Evan; d'Audiffret, Alexandre C; Frisbee, Stephanie J; Tabone, Lawrence E; Shrader, Carl D; Frisbee, Jefferson C; Chantler, Paul D

2015-12-01

The metabolic syndrome (MetS) is highly prevalent in the North American population and is associated with increased risk for development of cerebrovascular disease. This study determined the structural and functional changes in the middle cerebral arteries (MCA) during the progression of MetS and the effects of chronic pharmacological interventions on mitigating vascular alterations in obese Zucker rats (OZR), a translationally relevant model of MetS. The reactivity and wall mechanics of ex vivo pressurized MCA from lean Zucker rats (LZR) and OZR were determined at 7-8, 12-13, and 16-17 wk of age under control conditions and following chronic treatment with pharmacological agents targeting specific systemic pathologies. With increasing age, control OZR demonstrated reduced nitric oxide bioavailability, impaired dilator (acetylcholine) reactivity, elevated myogenic properties, structural narrowing, and wall stiffening compared with LZR. Antihypertensive therapy (e.g., captopril or hydralazine) starting at 7-8 wk of age blunted the progression of arterial stiffening compared with OZR controls, while treatments that reduced inflammation and oxidative stress (e.g., atorvastatin, rosiglitazone, and captopril) improved NO bioavailability and vascular reactivity compared with OZR controls and had mixed effects on structural remodeling. These data identify specific functional and structural cerebral adaptations that limit cerebrovascular blood flow in MetS patients, contributing to increased risk of cognitive decline, cerebral hypoperfusion, and ischemic stroke; however, these pathological adaptations could potentially be blunted if treated early in the progression of MetS. Copyright © 2015 the American Physiological Society.

Vancomycin: ligand recognition, dimerization and super-complex formation.

PubMed

Jia, ZhiGuang; O'Mara, Megan L; Zuegg, Johannes; Cooper, Matthew A; Mark, Alan E

2013-03-01

The antibiotic vancomycin targets lipid II, blocking cell wall synthesis in Gram-positive bacteria. Despite extensive study, questions remain regarding how it recognizes its primary ligand and what is the most biologically relevant form of vancomycin. In this study, molecular dynamics simulation techniques have been used to examine the process of ligand binding and dimerization of vancomycin. Starting from one or more vancomycin monomers in solution, together with different peptide ligands derived from lipid II, the simulations predict the structures of the ligated monomeric and dimeric complexes to within 0.1 nm rmsd of the structures determined experimentally. The simulations reproduce the conformation transitions observed by NMR and suggest that proposed differences between the crystal structure and the solution structure are an artifact of the way the NMR data has been interpreted in terms of a structural model. The spontaneous formation of both back-to-back and face-to-face dimers was observed in the simulations. This has allowed a detailed analysis of the origin of the cooperatively between ligand binding and dimerization and suggests that the formation of face-to-face dimers could be functionally significant. The work also highlights the possible role of structural water in stabilizing the vancomycin ligand complex and its role in the manifestation of vancomycin resistance. © 2013 The Authors Journal compilation © 2013 FEBS.

Super-resolution biomolecular crystallography with low-resolution data.

PubMed

Schröder, Gunnar F; Levitt, Michael; Brunger, Axel T

2010-04-22

X-ray diffraction plays a pivotal role in the understanding of biological systems by revealing atomic structures of proteins, nucleic acids and their complexes, with much recent interest in very large assemblies like the ribosome. As crystals of such large assemblies often diffract weakly (resolution worse than 4 A), we need methods that work at such low resolution. In macromolecular assemblies, some of the components may be known at high resolution, whereas others are unknown: current refinement methods fail as they require a high-resolution starting structure for the entire complex. Determining the structure of such complexes, which are often of key biological importance, should be possible in principle as the number of independent diffraction intensities at a resolution better than 5 A generally exceeds the number of degrees of freedom. Here we introduce a method that adds specific information from known homologous structures but allows global and local deformations of these homology models. Our approach uses the observation that local protein structure tends to be conserved as sequence and function evolve. Cross-validation with R(free) (the free R-factor) determines the optimum deformation and influence of the homology model. For test cases at 3.5-5 A resolution with known structures at high resolution, our method gives significant improvements over conventional refinement in the model as monitored by coordinate accuracy, the definition of secondary structure and the quality of electron density maps. For re-refinements of a representative set of 19 low-resolution crystal structures from the Protein Data Bank, we find similar improvements. Thus, a structure derived from low-resolution diffraction data can have quality similar to a high-resolution structure. Our method is applicable to the study of weakly diffracting crystals using X-ray micro-diffraction as well as data from new X-ray light sources. Use of homology information is not restricted to X-ray crystallography and cryo-electron microscopy: as optical imaging advances to subnanometre resolution, it can use similar tools.

Alkylaminopyridine-Modified Aluminum Aminoterephthalate Metal-Organic Frameworks as Components of Reactive Self-Detoxifying Materials

DTIC Science & Technology

2012-08-07

was obtained from the Cambridge Structural Database (ref code OCUNAC). Chromium was substituted with aluminum in the reference crystal structure and the...structure when starting from similar synthesis compositions;30 as a result, the MIL-53 structure is encountered with a broader variety of trivalent metals

Starting from Scratch: The Evolution of One University's Administrative Structure for Adult Programs

ERIC Educational Resources Information Center

Williams, Carol G.

2012-01-01

Abilene Christian University uses a hybrid governance model. Centralized structures include traditional program departments that supply the faculty and curriculum development for online graduate programs. Decentralized structures include an associate provost and separate student services for the online program.

A Single-Unit Design Structure and Gender Differences in the Swimming World Championships

PubMed Central

Pushkar, Svetlana; Issurin, Vladimir B.; Verbitsky, Oleg

2014-01-01

Four 50 meter male/female finals - the freestyle, butterfly, breaststroke, and backstroke - swum during individual events at the Swimming World Championships (SWCs) can be defined in four clusters. The aim of the present study was to use a single-unit design structure, in which the swimmer was defined at only one scale, to evaluate gender differences in start reaction times among elite swimmers in 50 m events. The top six male and female swimmers in the finals of four swimming stroke final events in six SWCs were analyzed. An unpaired t-test was used. The p-values were evaluated using Neo-Fisherian significance assessments (Hurlbert and Lombardi, 2012). For the freestyle, gender differences in the start reaction times were positively identified for five of the six SWCs. For the backstroke, gender differences in the start reaction times could be dismissed for five of the six SWCs. For both the butterfly and breaststroke, gender differences in the start reaction times yielded inconsistent statistical differences. Pooling all swimmers together (df = 286) showed that an overall gender difference in the start reaction times could be positively identified: p = 0.00004. The contrast between the gender differences in start reaction times between the freestyle and backstroke may be associated with different types of gender adaptations to swimming performances. When the natural groupings of swimming stroke final events were ignored, sacrificial pseudoreplication occurred, which may lead to erroneous statistical differences. PMID:25414754

Prediction of protein tertiary structure to low resolution: performance for a large and structurally diverse test set.

PubMed

Eyrich, V A; Standley, D M; Friesner, R A

1999-05-14

We report the tertiary structure predictions for 95 proteins ranging in size from 17 to 160 residues starting from known secondary structure. Predictions are obtained from global minimization of an empirical potential function followed by the application of a refined atomic overlap potential. The minimization strategy employed represents a variant of the Monte Carlo plus minimization scheme of Li and Scheraga applied to a reduced model of the protein chain. For all of the cases except beta-proteins larger than 75 residues, a native-like structure, usually 4-6 A root-mean-square deviation from the native, is located. For beta-proteins larger than 75 residues, the energy gap between native-like structures and the lowest energy structures produced in the simulation is large, so that low RMSD structures are not generated starting from an unfolded state. This is attributed to the lack of an explicit hydrogen bond term in the potential function, which we hypothesize is necessary to stabilize large assemblies of beta-strands. Copyright 1999 Academic Press.

Bacterial flagellar microhydrodynamics: Laminar flow over complex flagellar filaments, analog archimedean screws and cylinders, and its perturbations.

PubMed

Trachtenberg, Shlomo; Fishelov, Dalia; Ben-Artzi, Matania

2003-09-01

The flagellar filament, the bacterial organelle of motility, is the smallest rotary propeller known. It consists of 1), a basal body (part of which is the proton driven rotary motor), 2), a hook (universal joint-allowing for off-axial transmission of rotary motion), and 3), a filament (propeller-a long, rigid, supercoiled helical assembly allowing for the conversion of rotary motion into linear thrust). Helically perturbed (so-called "complex") filaments have a coarse surface composed of deep grooves and ridges following the three-start helical lines. These surface structures, reminiscent of a turbine or Archimedean screw, originate from symmetry reduction along the six-start helical lines due to dimerization of the flagellin monomers from which the filament self assembles. Using high-resolution electron microscopy and helical image reconstruction methods, we calculated three-dimensional density maps of the complex filament of Rhizobium lupini H13-3 and determined its surface pattern and boundaries. The helical symmetry of the filament allows viewing it as a stack of identical slices spaced axially and rotated by constant increments. Here we use the closed outlines of these slices to explore, in two dimensions, the hydrodynamic effect of the turbine-like boundaries of the flagellar filament. In particular, we try to determine if, and under what conditions, transitions from laminar to turbulent flow (or perturbations of the laminar flow) may occur on or near the surface of the bacterial propeller. To address these questions, we apply the boundary element method in a manner allowing the handling of convoluted boundaries. We tested the method on several simple, well-characterized cylindrical structures before applying it to real, highly convoluted biological surfaces and to simplified mechanical analogs. Our results indicate that under extreme structural and functional conditions, and at low Reynolds numbers, a deviation from laminar flow might occur on the flagellar surface. These transitions, and the conditions enabling them, may affect flagellar polymorphism and the formation and dispersion of flagellar bundles-factors important in the chemotactic response.

A double-stage start-up structure to limit the inrush current used in current mode charge pump

NASA Astrophysics Data System (ADS)

Cong, Liu; Xinquan, Lai; Hanxiao, Du; Yuan, Chi

2016-06-01

A double-stage start-up structure to limit the inrush current used in current-mode charge pump with wide input range, fixed output and multimode operation is presented in this paper. As a widely utilized power source implement, a Li-battery is always used as the power supply for chips. Due to the internal resistance, a potential drop will be generated at the input terminal of the chip with an input current. A false shut down with a low supply voltage will happen if the input current is too large, leading to the degradation of the Li-battery's service life. To solve this problem, the inrush current is limited by introducing a new start-up state. All of the circuits have been implemented with the NUVOTON 0.6 μm CMOS process. The measurement results show that the inrush current can be limited below 1 A within all input supply ranges, and the power efficiency is higher than the conventional structure. Project supported by the National Natural Science Foundation of China (No. 61106026).

Practical computational toolkits for dendrimers and dendrons structure design.

PubMed

Martinho, Nuno; Silva, Liana C; Florindo, Helena F; Brocchini, Steve; Barata, Teresa; Zloh, Mire

2017-09-01

Dendrimers and dendrons offer an excellent platform for developing novel drug delivery systems and medicines. The rational design and further development of these repetitively branched systems are restricted by difficulties in scalable synthesis and structural determination, which can be overcome by judicious use of molecular modelling and molecular simulations. A major difficulty to utilise in silico studies to design dendrimers lies in the laborious generation of their structures. Current modelling tools utilise automated assembly of simpler dendrimers or the inefficient manual assembly of monomer precursors to generate more complicated dendrimer structures. Herein we describe two novel graphical user interface toolkits written in Python that provide an improved degree of automation for rapid assembly of dendrimers and generation of their 2D and 3D structures. Our first toolkit uses the RDkit library, SMILES nomenclature of monomers and SMARTS reaction nomenclature to generate SMILES and mol files of dendrimers without 3D coordinates. These files are used for simple graphical representations and storing their structures in databases. The second toolkit assembles complex topology dendrimers from monomers to construct 3D dendrimer structures to be used as starting points for simulation using existing and widely available software and force fields. Both tools were validated for ease-of-use to prototype dendrimer structure and the second toolkit was especially relevant for dendrimers of high complexity and size.

Practical computational toolkits for dendrimers and dendrons structure design

NASA Astrophysics Data System (ADS)

Martinho, Nuno; Silva, Liana C.; Florindo, Helena F.; Brocchini, Steve; Barata, Teresa; Zloh, Mire

2017-09-01

Dendrimers and dendrons offer an excellent platform for developing novel drug delivery systems and medicines. The rational design and further development of these repetitively branched systems are restricted by difficulties in scalable synthesis and structural determination, which can be overcome by judicious use of molecular modelling and molecular simulations. A major difficulty to utilise in silico studies to design dendrimers lies in the laborious generation of their structures. Current modelling tools utilise automated assembly of simpler dendrimers or the inefficient manual assembly of monomer precursors to generate more complicated dendrimer structures. Herein we describe two novel graphical user interface toolkits written in Python that provide an improved degree of automation for rapid assembly of dendrimers and generation of their 2D and 3D structures. Our first toolkit uses the RDkit library, SMILES nomenclature of monomers and SMARTS reaction nomenclature to generate SMILES and mol files of dendrimers without 3D coordinates. These files are used for simple graphical representations and storing their structures in databases. The second toolkit assembles complex topology dendrimers from monomers to construct 3D dendrimer structures to be used as starting points for simulation using existing and widely available software and force fields. Both tools were validated for ease-of-use to prototype dendrimer structure and the second toolkit was especially relevant for dendrimers of high complexity and size.

Laser-induced transformation of graphitic materials to two-dimensional graphene-like structures at ambient conditions.

PubMed

Antonelou, Aspasia; Benekou, Vasiliki; Dracopoulos, Vasileios; Kollia, Mary; Yannopoulos, Spyros N

2018-06-27

Laser processing of carbon containing compounds towards the formation of graphene-based structures gains ground over the last years in view of the practicality that lasers offer against other conventional graphene preparation methods. The current work explores the viability of low-cost lasers, operating at ambient conditions, for the transformation of various graphitic materials to structures with graphene-like atomic arrangement. Starting materials are at two opposing sides. On one side stand typical graphite powder with Bernal stacking and strong sp2 character, while nanocrystalline or quasi-amorphous graphitic powders such as carbon black and activated carbon are also investigated. Electron microscopies are employed to observe post-irradiation morphological changes while Raman scattering identifies details on atomic arrangement. It is demonstrated that graphene-like structures can be prepared either by starting from a well-organized Bernal-stacked network or by irradiating the quasi-amorphous forms of nanocrystalline carbon. Mild structural changes in the former case pertain to increase of the interlayer spacing, which could possibly be rationalized by considering a mechanism based on Coulomb expansion. For less organized carbon structures, reorganization of the atomic arrangement with an appreciable sp3 to sp2 transformation is observed. The findings of this work confirm that laser processing at minimal chamber conditions demonstrate high potential for preparing high-quality graphene-based structures starting from low cost materials. The proposed method being easily scalable adaptable to current technological platforms is expected to be transformed to a viable and eco-friendly graphene production technology. © 2018 IOP Publishing Ltd.

ReSTART: A Novel Framework for Resource-Based Triage in Mass-Casualty Events.

PubMed

Mills, Alex F; Argon, Nilay T; Ziya, Serhan; Hiestand, Brian; Winslow, James

2014-01-01

Current guidelines for mass-casualty triage do not explicitly use information about resource availability. Even though this limitation has been widely recognized, how it should be addressed remains largely unexplored. The authors present a novel framework developed using operations research methods to account for resource limitations when determining priorities for transportation of critically injured patients. To illustrate how this framework can be used, they also develop two specific example methods, named ReSTART and Simple-ReSTART, both of which extend the widely adopted triage protocol Simple Triage and Rapid Treatment (START) by using a simple calculation to determine priorities based on the relative scarcity of transportation resources. The framework is supported by three techniques from operations research: mathematical analysis, optimization, and discrete-event simulation. The authors? algorithms were developed using mathematical analysis and optimization and then extensively tested using 9,000 discrete-event simulations on three distributions of patient severity (representing low, random, and high acuity). For each incident, the expected number of survivors was calculated under START, ReSTART, and Simple-ReSTART. A web-based decision support tool was constructed to help providers make prioritization decisions in the aftermath of mass-casualty incidents based on ReSTART. In simulations, ReSTART resulted in significantly lower mortality than START regardless of which severity distribution was used (paired t test, p<.01). Mean decrease in critical mortality, the percentage of immediate and delayed patients who die, was 8.5% for low-acuity distribution (range ?2.2% to 21.1%), 9.3% for random distribution (range ?0.2% to 21.2%), and 9.1% for high-acuity distribution (range ?0.7% to 21.1%). Although the critical mortality improvement due to ReSTART was different for each of the three severity distributions, the variation was less than 1 percentage point, indicating that the ReSTART policy is relatively robust to different severity distributions. Taking resource limitations into account in mass-casualty situations, triage has the potential to increase the expected number of survivors. Further validation is required before field implementation; however, the framework proposed in here can serve as the foundation for future work in this area. 2014.

Head Start Evaluation and Research Center, University of Kansas. Report No. VIII, Physical Development of Children in the Head Start Program in the Central United States.

ERIC Educational Resources Information Center

Bass, William; And Others

Information on the nutritional habits of 154 Head Start children from rural, small city, and metropol tan areas in the central United States was obtained from questionnaires answered by the children's mothers. The information was restricted to what foods the children liked and disliked, except that a determination of the quantity of milk consumed…

Phase Transition and Structure of Silver Azide at High Pressure

DOE Office of Scientific and Technical Information (OSTI.GOV)

D Hou; F Zhang; C Ji

2011-12-31

Silver azide (AgN{sub 3}) was compressed up to 51.3 GPa. The results reveal a reversible second-order orthorhombic-to-tetragonal phase transformation starting from ambient pressure and completing at 2.7 GPa. The phase transition is accompanied by a proximity of cell parameters a and b, a 3{sup o} rotation of azide anions, and a change of coordination number from 4-4 (four short, four long) to eight fold. The crystal structure of the high pressure phase is determined to be in I4/mcm space group, with Ag at 4a, N{sub 1} at 4d, and N{sub 2} at 8h Wyckoff positions. Both of the two phasesmore » have anisotropic compressibility: the orthorhombic phase exhibits an anomalous expansion under compression along a-axis and is more compressive along b-axis than c-axis; the tetragonal phase is more compressive along the interlayer direction than the intralayer directions. The bulk moduli of the orthorhombic and tetragonal phases are determined to be K{sub OT} = 39{+-}5 GPa with K{sub OT'} = 10{+-}7 and K{sub OT} = 57 {+-}2 GPa with K{sub OT'} = 6.6{+-}0.2, respectively.« less

Structural Determination of the Broadly Reactive Anti-IGHV1-69 Anti-idiotypic Antibody G6 and Its Idiotope.

PubMed

Avnir, Yuval; Prachanronarong, Kristina L; Zhang, Zhen; Hou, Shurong; Peterson, Eric C; Sui, Jianhua; Zayed, Hatem; Kurella, Vinodh B; McGuire, Andrew T; Stamatatos, Leonidas; Hilbert, Brendan J; Bohn, Markus-Frederik; Kowalik, Timothy F; Jensen, Jeffrey D; Finberg, Robert W; Wang, Jennifer P; Goodall, Margaret; Jefferis, Roy; Zhu, Quan; Kurt Yilmaz, Nese; Schiffer, Celia A; Marasco, Wayne A

2017-12-12

The heavy chain IGHV1-69 germline gene exhibits a high level of polymorphism and shows biased use in protective antibody (Ab) responses to infections and vaccines. It is also highly expressed in several B cell malignancies and autoimmune diseases. G6 is an anti-idiotypic monoclonal Ab that selectively binds to IGHV1-69 heavy chain germline gene 51p1 alleles that have been implicated in these Ab responses and disease processes. Here, we determine the co-crystal structure of humanized G6 (hG6.3) in complex with anti-influenza hemagglutinin stem-directed broadly neutralizing Ab D80. The core of the hG6.3 idiotope is a continuous string of CDR-H2 residues starting with M53 and ending with N58. G6 binding studies demonstrate the remarkable breadth of binding to 51p1 IGHV1-69 Abs with diverse CDR-H3, light chain, and antigen binding specificities. These studies detail the broad expression of the G6 cross-reactive idiotype (CRI) that further define its potential role in precision medicine. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.

Alignment error envelopes for single particle analysis.

PubMed

Jensen, G J

2001-01-01

To determine the structure of a biological particle to high resolution by electron microscopy, image averaging is required to combine information from different views and to increase the signal-to-noise ratio. Starting from the number of noiseless views necessary to resolve features of a given size, four general factors are considered that increase the number of images actually needed: (1) the physics of electron scattering introduces shot noise, (2) thermal motion and particle inhomogeneity cause the scattered electrons to describe a mixture of structures, (3) the microscope system fails to usefully record all the information carried by the scattered electrons, and (4) image misalignment leads to information loss through incoherent averaging. The compound effect of factors 2-4 is approximated by the product of envelope functions. The problem of incoherent image averaging is developed in detail through derivation of five envelope functions that account for small errors in 11 "alignment" parameters describing particle location, orientation, defocus, magnification, and beam tilt. The analysis provides target error tolerances for single particle analysis to near-atomic (3.5 A) resolution, and this prospect is shown to depend critically on image quality, defocus determination, and microscope alignment. Copyright 2001 Academic Press.

Broken rail track detection using smart materials

NASA Astrophysics Data System (ADS)

Bouteiller, Fanny; Grisso, Benjamin L.; Peairs, Daniel M.; Inman, Daniel J.

2006-03-01

Rail lines are subject to many types of damage that, in the worst cases, can cause train derailments. The damage can arise from either manufacturing defects or external factors, possibly even terrorist acts to disrupt the civil infrastructure. Current rail inspection techniques require train traffic to be interrupted while workers and equipment move along the track. Moreover, a technician with rail testing experience is required to analyze the results. This paper focuses on simple proof of concept experiments to determine if impedance based structural health monitoring may be used to detect anomalies in rail tracks, and in particular broken rails. The technique applies a very low voltage (one volt) high frequency wave to a structure, measures its response and determines the location and extent of a rail break. The monitoring device is envisioned to run off of ambient vibration and thermal gradients provided by passing trains and daily thermal cycles, store the energy and utilize the stored energy periodically to inspect the track (according to the track usage schedule). If damage occurs or starts to occur, a warning signal would be transmitted to substation then broadcast to the appropriate operator listing the location and extent of the damage.

Sequential magnetic switching in Fe/MgO(001) superlattices

NASA Astrophysics Data System (ADS)

Magnus, F.; Warnatz, T.; Palsson, G. K.; Devishvili, A.; Ukleev, V.; Palisaitis, J.; Persson, P. O. Å.; Hjörvarsson, B.

2018-05-01

Polarized neutron reflectometry is used to determine the sequence of magnetic switching in interlayer exchange coupled Fe/MgO(001) superlattices in an applied magnetic field. For 19.6 Å thick MgO layers we obtain a 90∘ periodic magnetic alignment between adjacent Fe layers at remanence. In an increasing applied field the top layer switches first followed by its second-nearest neighbor. For 16.4 Å MgO layers, a 180∘ periodic alignment is obtained at remanence and with increasing applied field the layer switching starts from the two outermost layers and proceeds inwards. This sequential tuneable switching opens up the possibility of designing three-dimensional magnetic structures with a predefined discrete switching sequence.

Optimization of Composite Structures with Curved Fiber Trajectories

NASA Astrophysics Data System (ADS)

Lemaire, Etienne; Zein, Samih; Bruyneel, Michael

2014-06-01

This paper studies the problem of optimizing composites shells manufactured using Automated Tape Layup (ATL) or Automated Fiber Placement (AFP) processes. The optimization procedure relies on a new approach to generate equidistant fiber trajectories based on Fast Marching Method. Starting with a (possibly curved) reference fiber direction defined on a (possibly curved) meshed surface, the new method allows determining fibers orientation resulting from a uniform thickness layup. The design variables are the parameters defining the position and the shape of the reference curve which results in very few design variables. Thanks to this efficient parameterization, maximum stiffness optimization numerical applications are proposed. The shape of the design space is discussed, regarding local and global optimal solutions.

Changes in the Structure and Function of Microbial Communities in Drinking Water Treatment Bioreactors upon Addition of Phosphorus▿ †

PubMed Central

Li, Xu; Upadhyaya, Giridhar; Yuen, Wangki; Brown, Jess; Morgenroth, Eberhard; Raskin, Lutgarde

2010-01-01

Phosphorus was added as a nutrient to bench-scale and pilot-scale biologically active carbon (BAC) reactors operated for perchlorate and nitrate removal from contaminated groundwater. The two bioreactors responded similarly to phosphorus addition in terms of microbial community function (i.e., reactor performance), while drastically different responses in microbial community structure were detected. Improvement in reactor performance with respect to perchlorate and nitrate removal started within a few days after phosphorus addition for both reactors. Microbial community structures were evaluated using molecular techniques targeting 16S rRNA genes. Clone library results showed that the relative abundance of perchlorate-reducing bacteria (PRB) Dechloromonas and Azospira in the bench-scale reactor increased from 15.2% and 0.6% to 54.2% and 11.7% after phosphorus addition, respectively. Real-time quantitative PCR (qPCR) experiments revealed that these increases started within a few days after phosphorus addition. In contrast, after phosphorus addition, the relative abundance of Dechloromonas in the pilot-scale reactor decreased from 7.1 to 0.6%, while Zoogloea increased from 17.9 to 52.0%. The results of this study demonstrated that similar operating conditions for bench-scale and pilot-scale reactors resulted in similar contaminant removal performances, despite dramatically different responses from microbial communities. These findings suggest that it is important to evaluate the microbial community compositions inside bioreactors used for drinking water treatment, as they determine the microbial composition in the effluent and impact downstream treatment requirements for drinking water production. This information could be particularly relevant to drinking water safety, if pathogens or disinfectant-resistant bacteria are detected in the bioreactors. PMID:20889793

Relationship Between Final Performance and Block Times with the Traditional and the New Starting Platforms with A Back Plate in International Swimming Championship 50-M and 100-M Freestyle Events

PubMed Central

Garcia-Hermoso, Antonio; Escalante, Yolanda; Arellano, Raul; Navarro, Fernando; Domínguez, Ana M.; Saavedra, Jose M.

2013-01-01

The purpose of this study was to investigate the association between block time and final performance for each sex in 50-m and 100-m individual freestyle, distinguishing between classification (1st to 3rd, 4th to 8th, 9th to 16th) and type of starting platform (old and new) in international competitions. Twenty-six international competitions covering a 13-year period (2000-2012) were analysed retrospectively. The data corresponded to a total of 1657 swimmers’ competition histories. A two-way ANOVA (sex x classification) was performed for each event and starting platform with the Bonferroni post-hoc test, and another two-way ANOVA for sex and starting platform (sex x starting platform). Pearson’s simple correlation coefficient was used to determine correlations between the block time and the final performance. Finally, a simple linear regression analysis was done between the final time and the block time for each sex and platform. The men had shorter starting block times than the women in both events and from both platforms. For 50-m event, medalists had shorter block times than semi- finalists with the old starting platforms. Block times were directly related to performance with the old starting platforms. With the new starting platforms, however, the relationship was inverse, notably in the women’s 50-m event. The block time was related for final performance in the men’s 50- m event with the old starting platform, but with the new platform it was critical only for the women’s 50-m event. Key Points The men had shorter block times than the women in both events and with both platforms. For both distances, the swimmers had shorter block times in their starts from the new starting platform with a back plate than with the old platform. For the 50-m event with the old starting platform, the medalists had shorter block times than the semi-finalists. The new starting platform block time was only determinant in the women’s 50-m event. In order to improve performance, specific training with the new platform with a back plate should be considered. PMID:24421729

Start Position Strongly Influences Fixation Patterns during Face Processing: Difficulties with Eye Movements as a Measure of Information Use

PubMed Central

Arizpe, Joseph; Kravitz, Dwight J.; Yovel, Galit; Baker, Chris I.

2012-01-01

Fixation patterns are thought to reflect cognitive processing and, thus, index the most informative stimulus features for task performance. During face recognition, initial fixations to the center of the nose have been taken to indicate this location is optimal for information extraction. However, the use of fixations as a marker for information use rests on the assumption that fixation patterns are predominantly determined by stimulus and task, despite the fact that fixations are also influenced by visuo-motor factors. Here, we tested the effect of starting position on fixation patterns during a face recognition task with upright and inverted faces. While we observed differences in fixations between upright and inverted faces, likely reflecting differences in cognitive processing, there was also a strong effect of start position. Over the first five saccades, fixation patterns across start positions were only coarsely similar, with most fixations around the eyes. Importantly, however, the precise fixation pattern was highly dependent on start position with a strong tendency toward facial features furthest from the start position. For example, the often-reported tendency toward the left over right eye was reversed for the left starting position. Further, delayed initial saccades for central versus peripheral start positions suggest greater information processing prior to the initial saccade, highlighting the experimental bias introduced by the commonly used center start position. Finally, the precise effect of face inversion on fixation patterns was also dependent on start position. These results demonstrate the importance of a non-stimulus, non-task factor in determining fixation patterns. The patterns observed likely reflect a complex combination of visuo-motor effects and simple sampling strategies as well as cognitive factors. These different factors are very difficult to tease apart and therefore great caution must be applied when interpreting absolute fixation locations as indicative of information use, particularly at a fine spatial scale. PMID:22319606

The rewritable effects of bonded magnet for large starting torque and high efficiency in the small power single-phase written pole motor

NASA Astrophysics Data System (ADS)

Choi, Jae-Hak; Lee, Sung-Ho

2009-04-01

This paper presents a single-phase written pole motor using a bonded ring magnet for the small power home application. The motor has an exciter pole structure inside the stator and hybrid characteristics of an induction motor and permanent magnet motor. The design parameters and operating characteristics of the hybrid concept motor are investigated to increase starting torque and efficiency, which is most important for the small power home application. Larger starting torque and higher efficiency than those of the conventional induction motor could be obtained by using the rewritable characteristics of bonded magnet on the starting and running conditions.

Treatment of a Textile Effluent from Dyeing with Cochineal Extracts Using Trametes versicolor Fungus

PubMed Central

Arroyo-Figueroa, Gabriela; Ruiz-Aguilar, Graciela M. L.; López-Martínez, Leticia; González-Sánchez, Guillermo; Cuevas-Rodríguez, Germán; Rodríguez-Vázquez, Refugio

2011-01-01

Trametes versicolor (Tv) fungus can degrade synthetic dyes that contain azo groups, anthraquinone, triphenylmethane polymers, and heterocyclic groups. However, no references have been found related to the degradation of natural dyes, such as the carminic acid that is contained in the cochineal extract. Experiments to determine the decolorization of the effluent used in the cotton dyeing process with cochineal extract by means of Tv fungus were done. Treatments to determine decolorization in the presence or absence of Kirk's medium, glucose, and fungus, with an addition of 50% (v v-1) of nonsterilized effluent were performed. Physicochemical characterization was performed at the start and end of the treatment. Degradation kinetics were determined. A direct relationship was found between the dry weight of fungi, pH, and the decolorization system, with higher decolorization at lower pH levels (pH ~4.3). High decolorization (81% ± 0.09; 88% ± 0.17; and 99% ± 0.04) for three of the eight treatments (Kirk's medium without glucose, Kirk's medium with glucose, and without medium with glucose, respectively) was found. Toxicity tests determined an increase in the initial effluent toxicity (7.33 TU) compared with the final treatment (47.73 TU) in a period of 11 days. For this system, a degradation sequence of the carminic acid structure present in the effluent by the Tv fungus is suggested, in which it is seen that metabolites still containing aromatic structures are generated. PMID:21552764

Treatment of a textile effluent from dyeing with cochineal extracts using Trametes versicolor fungus.

PubMed

Arroyo-Figueroa, Gabriela; Ruiz-Aguilar, Graciela M L; López-Martínez, Leticia; González-Sánchez, Guillermo; Cuevas-Rodríguez, Germán; Rodríguez-Vázquez, Refugio

2011-05-05

Trametes versicolor (Tv) fungus can degrade synthetic dyes that contain azo groups, anthraquinone, triphenylmethane polymers, and heterocyclic groups. However, no references have been found related to the degradation of natural dyes, such as the carminic acid that is contained in the cochineal extract. Experiments to determine the decolorization of the effluent used in the cotton dyeing process with cochineal extract by means of Tv fungus were done. Treatments to determine decolorization in the presence or absence of Kirk's medium, glucose, and fungus, with an addition of 50% (v v-1) of nonsterilized effluent were performed. Physicochemical characterization was performed at the start and end of the treatment. Degradation kinetics were determined. A direct relationship was found between the dry weight of fungi, pH, and the decolorization system, with higher decolorization at lower pH levels (pH ~4.3). High decolorization (81% ± 0.09; 88% ± 0.17; and 99% ± 0.04) for three of the eight treatments (Kirk's medium without glucose, Kirk's medium with glucose, and without medium with glucose, respectively) was found. Toxicity tests determined an increase in the initial effluent toxicity (7.33 TU) compared with the final treatment (47.73 TU) in a period of 11 days. For this system, a degradation sequence of the carminic acid structure present in the effluent by the Tv fungus is suggested, in which it is seen that metabolites still containing aromatic structures are generated.

HCV IRES domain IIb affects the configuration of coding RNA in the 40S subunit's decoding groove

PubMed Central

Filbin, Megan E.; Kieft, Jeffrey S.

2011-01-01

Hepatitis C virus (HCV) uses a structured internal ribosome entry site (IRES) RNA to recruit the translation machinery to the viral RNA and begin protein synthesis without the ribosomal scanning process required for canonical translation initiation. Different IRES structural domains are used in this process, which begins with direct binding of the 40S ribosomal subunit to the IRES RNA and involves specific manipulation of the translational machinery. We have found that upon initial 40S subunit binding, the stem–loop domain of the IRES that contains the start codon unwinds and adopts a stable configuration within the subunit's decoding groove. This configuration depends on the sequence and structure of a different stem–loop domain (domain IIb) located far from the start codon in sequence, but spatially proximal in the IRES•40S complex. Mutation of domain IIb results in misconfiguration of the HCV RNA in the decoding groove that includes changes in the placement of the AUG start codon, and a substantial decrease in the ability of the IRES to initiate translation. Our results show that two distal regions of the IRES are structurally communicating at the initial step of 40S subunit binding and suggest that this is an important step in driving protein synthesis. PMID:21606179

HCV IRES domain IIb affects the configuration of coding RNA in the 40S subunit's decoding groove.

PubMed

Filbin, Megan E; Kieft, Jeffrey S

2011-07-01

Hepatitis C virus (HCV) uses a structured internal ribosome entry site (IRES) RNA to recruit the translation machinery to the viral RNA and begin protein synthesis without the ribosomal scanning process required for canonical translation initiation. Different IRES structural domains are used in this process, which begins with direct binding of the 40S ribosomal subunit to the IRES RNA and involves specific manipulation of the translational machinery. We have found that upon initial 40S subunit binding, the stem-loop domain of the IRES that contains the start codon unwinds and adopts a stable configuration within the subunit's decoding groove. This configuration depends on the sequence and structure of a different stem-loop domain (domain IIb) located far from the start codon in sequence, but spatially proximal in the IRES•40S complex. Mutation of domain IIb results in misconfiguration of the HCV RNA in the decoding groove that includes changes in the placement of the AUG start codon, and a substantial decrease in the ability of the IRES to initiate translation. Our results show that two distal regions of the IRES are structurally communicating at the initial step of 40S subunit binding and suggest that this is an important step in driving protein synthesis.

Discrete Film Cooling in a Rocket with Curved Walls

DTIC Science & Technology

2009-12-01

insight to be gained by observing the process of effusion cooling in its most basic elements. In rocket applications, the first desired condition is...ηspan. Convergence was determined by doubling the number of cells, mostly in the region near the hole, until less than a 1 % change was observed in the...method was required to determine the absolute start time for the transient process . To find the time error, start again with TS − Ti Taw − Ti = 1 − exp

Multi-cluster processor operating only select number of clusters during each phase based on program statistic monitored at predetermined intervals

DOEpatents

Balasubramonian, Rajeev [Sandy, UT; Dwarkadas, Sandhya [Rochester, NY; Albonesi, David [Ithaca, NY

2009-02-10

In a processor having multiple clusters which operate in parallel, the number of clusters in use can be varied dynamically. At the start of each program phase, the configuration option for an interval is run to determine the optimal configuration, which is used until the next phase change is detected. The optimum instruction interval is determined by starting with a minimum interval and doubling it until a low stability factor is reached.

Head Start Administrator and Teacher Perceptions of Parental Influence on Preschool Children's Nutrition Education

ERIC Educational Resources Information Center

Stage, Virginia C.; Wilkerson, Kristi; Hegde, Archana; Lisson, Sarah; Babatunde, Oyinlola Toyin; Goodell, L. Suzanne

2018-01-01

Parents play a significant role in molding their children's nutrition knowledge and behavior. The purpose of the present study was to explore parental influence on preschooler's nutrition education from the perspectives of North Carolina-based Head Start coordinators and teachers. Investigators conducted 63 in-depth, structured interviews with…

State Administration of the Even Start Family Literacy Program: Structure, Process and Practices. Doc # 2003-14

ERIC Educational Resources Information Center

Tao, Fumiyo; Ricciuti, Anne; St.Pierre, Robert

2003-01-01

The Even Start Family Literacy Program addresses the basic educational needs of parents and children from birth through age seven from low-income families. The program provides unified, multi-component services consisting of (1) interactive literacy activities between parents and their children; (2) training for parents to be the primary teachers…

The Role of Previous Mother-Child Scaffolding in Head Start Children's Structuring of Problem-Solving Tasks with a Peer

ERIC Educational Resources Information Center

Hustedt, Jason T.

2015-01-01

This study further extends scaffolding research to mother-child dyads (N = 51) in poverty, examining relationships between maternal scaffolding and 4-year-old Head Start children's own later scaffolding behaviors. At Time 1, experimental group children received maternal scaffolding during problem-solving tasks, whereas control group children…

JICST Factual Database(1)

NASA Astrophysics Data System (ADS)

Kurosawa, Shinji

The outline of JICST factual database (JOIS-F), which JICST has started from January, 1988, and its online service are described in this paper. First, the author mentions the circumstances from 1973, when its planning was started, to the present, and its relation to "Project by Special Coordination Founds for Promoting Science and Technology". Secondly, databases, which are now under development aiming to start its services from fiscal 1988 or fiscal 1989, of DNA, metallic material intensity, crystal structure, chemical substance regulations, and so forth, are described. Lastly, its online service is briefly explained.

Preliminary results of local earthquake tomography around Bali, Lombok, and Sumbawa regions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nugraha, Andri Dian, E-mail: nugraha@gf.itb.ac.id; Puspito, Nanang T; Yudistira, Tedi

Bali, Sumbawa, and Lombok regions are located in active tectonic influence by Indo-Australia plate subducts beneath Sunda plate in southern part and local back-arc thrust in northern part the region. Some active volcanoes also lie from eastern part of Java, Bali, Lombok and Sumbawa regions. Previous studies have conducted subsurface seismic velocity imaging using regional and global earthquake data around the region. In this study, we used P-arrival time from local earthquake networks compiled by MCGA, Indonesia within time periods of 2009 up to 2013 to determine seismic velocity structure and simultaneously hypocenter adjustment by applying seismic tomography inversion method.more » For the tomographic inversion procedure, we started from 1-D initial velocity structure. We evaluated the resolution of tomography inversion results through checkerboard test and calculating derivative weigh sum. The preliminary results of tomography inversion show fairly clearly high seismic velocity subducting Indo-Australian and low velocity anomaly around volcano regions. The relocated hypocenters seem to cluster around the local fault system such as back-arc thrust fault in northern part of the region and around local fault in Sumbawa regions. Our local earthquake tomography results demonstrated consistent with previous studies and improved the resolution. For future works, we will determine S-wave velocity structure using S-wave arrival time to enhance our understanding of geological processes and for much better interpretation.« less

Preliminary results of local earthquake tomography around Bali, Lombok, and Sumbawa regions

NASA Astrophysics Data System (ADS)

Nugraha, Andri Dian; Kusnandar, Ridwan; Puspito, Nanang T.; Sakti, Artadi Pria; Yudistira, Tedi

2015-04-01

Bali, Sumbawa, and Lombok regions are located in active tectonic influence by Indo-Australia plate subducts beneath Sunda plate in southern part and local back-arc thrust in northern part the region. Some active volcanoes also lie from eastern part of Java, Bali, Lombok and Sumbawa regions. Previous studies have conducted subsurface seismic velocity imaging using regional and global earthquake data around the region. In this study, we used P-arrival time from local earthquake networks compiled by MCGA, Indonesia within time periods of 2009 up to 2013 to determine seismic velocity structure and simultaneously hypocenter adjustment by applying seismic tomography inversion method. For the tomographic inversion procedure, we started from 1-D initial velocity structure. We evaluated the resolution of tomography inversion results through checkerboard test and calculating derivative weigh sum. The preliminary results of tomography inversion show fairly clearly high seismic velocity subducting Indo-Australian and low velocity anomaly around volcano regions. The relocated hypocenters seem to cluster around the local fault system such as back-arc thrust fault in northern part of the region and around local fault in Sumbawa regions. Our local earthquake tomography results demonstrated consistent with previous studies and improved the resolution. For future works, we will determine S-wave velocity structure using S-wave arrival time to enhance our understanding of geological processes and for much better interpretation.

Centaur propellant acquisition system study

NASA Technical Reports Server (NTRS)

Blatt, M. H.; Walter, M. D.

1975-01-01

A study was performed to determine the desirability of replacing the hydrogen peroxide settling system on the Centaur D-1S with a capillary acquisition system. A comprehensive screening was performed to select the most promising capillary device fluid acquisition, thermal conditioning, and fabrication techniques. Refillable start baskets and bypass feed start tanks were selected for detailed design. Critical analysis areas were settling and refilling, start sequence development with an initially dry boost pump, and cooling the fluid delivered to the boost pump in order to provide necessary net position suction head (NPSH). Design drawings were prepared for the start basket and start tank concepts for both LO2 and LH2 tanks. System comparisons indicated that the start baskets using wicking for thermal conditioning, and thermal subcooling for boost pump NPSH, are the most desirable systems for future development.

Protein structure refinement using a quantum mechanics-based chemical shielding predictor† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc04344e Click here for additional data file.

PubMed Central

2017-01-01

The accurate prediction of protein chemical shifts using a quantum mechanics (QM)-based method has been the subject of intense research for more than 20 years but so far empirical methods for chemical shift prediction have proven more accurate. In this paper we show that a QM-based predictor of a protein backbone and CB chemical shifts (ProCS15, PeerJ, 2016, 3, e1344) is of comparable accuracy to empirical chemical shift predictors after chemical shift-based structural refinement that removes small structural errors. We present a method by which quantum chemistry based predictions of isotropic chemical shielding values (ProCS15) can be used to refine protein structures using Markov Chain Monte Carlo (MCMC) simulations, relating the chemical shielding values to the experimental chemical shifts probabilistically. Two kinds of MCMC structural refinement simulations were performed using force field geometry optimized X-ray structures as starting points: simulated annealing of the starting structure and constant temperature MCMC simulation followed by simulated annealing of a representative ensemble structure. Annealing of the CHARMM structure changes the CA-RMSD by an average of 0.4 Å but lowers the chemical shift RMSD by 1.0 and 0.7 ppm for CA and N. Conformational averaging has a relatively small effect (0.1–0.2 ppm) on the overall agreement with carbon chemical shifts but lowers the error for nitrogen chemical shifts by 0.4 ppm. If an amino acid specific offset is included the ProCS15 predicted chemical shifts have RMSD values relative to experiments that are comparable to popular empirical chemical shift predictors. The annealed representative ensemble structures differ in CA-RMSD relative to the initial structures by an average of 2.0 Å, with >2.0 Å difference for six proteins. In four of the cases, the largest structural differences arise in structurally flexible regions of the protein as determined by NMR, and in the remaining two cases, the large structural change may be due to force field deficiencies. The overall accuracy of the empirical methods are slightly improved by annealing the CHARMM structure with ProCS15, which may suggest that the minor structural changes introduced by ProCS15-based annealing improves the accuracy of the protein structures. Having established that QM-based chemical shift prediction can deliver the same accuracy as empirical shift predictors we hope this can help increase the accuracy of related approaches such as QM/MM or linear scaling approaches or interpreting protein structural dynamics from QM-derived chemical shift. PMID:28451325

A Model Structure for the Heterodimer apoA-IMilano–apoA-II Supports Its Peculiar Susceptibility to Proteolysis

PubMed Central

Rocco, Alessandro Guerini; Mollica, Luca; Gianazza, Elisabetta; Calabresi, Laura; Franceschini, Guido; Sirtori, Cesare R.; Eberini, Ivano

2006-01-01

In this study, we propose a structure for the heterodimer between apolipoprotein A-IMilano and apolipoprotein A-II (apoA-IM–apoA-II) in a synthetic high-density lipoprotein (HDL) containing L-α-palmitoyloleoyl phosphatidylcholine. We applied bioinformatics/computational tools and procedures, such as molecular docking, molecular and essential dynamics, starting from published crystal structures for apolipoprotein A-I and apolipoprotein A-II. Structural and energetic analyses onto the simulated system showed that the molecular dynamics produced a stabilized synthetic HDL. The essential dynamic analysis showed a deviation from the starting belt structure. Our structural results were validated by limited proteolysis experiments on HDL from apoA-IM carriers in comparison with control HDL. The high sensitivity of apoA-IM–apoA-II to proteases was in agreement with the high root mean-square fluctuation values and the reduction in secondary structure content from molecular dynamics data. Circular dichroism on synthetic HDL containing apoA-IM–apoA-II was consistent with the α-helix content computed on the proposed model. PMID:16891368

The complete mitogenome sequence of the Japanese oak silkmoth, Antheraea yamamai (Lepidoptera: Saturniidae).

PubMed

Kim, Seong Ryeol; Kim, Man Il; Hong, Mee Yeon; Kim, Kee Young; Kang, Pil Don; Hwang, Jae Sam; Han, Yeon Soo; Jin, Byung Rae; Kim, Iksoo

2009-09-01

The 15,338-bp long complete mitochondrial genome (mitogenome) of the Japanese oak silkmoth, Antheraea yamamai (Lepidoptera: Saturniidae) was determined. This genome has a gene arrangement identical to those of all other sequenced lepidopteran insects, but differs from the most common type, as the result of the movement of tRNA(Met) to a position 5'-upstream of tRNA(Ile). No typical start codon of the A. yamamai COI gene is available. Instead, a tetranucleotide, TTAG, which is found at the beginning context of all sequenced lepidopteran insects was tentatively designated as the start codon for A. yamamai COI gene. Three of the 13 protein-coding genes (PCGs) harbor the incomplete termination codon, T or TA. All tRNAs formed stable stem-and-loop structures, with the exception of tRNA(Ser)(AGN), the DHU arm of which formed a simple loop as has been observed in many other metazoan mt tRNA(Ser)(AGN). The 334-bp long A + T-rich region is noteworthy in that it harbors tRNA-like structures, as has also been seen in the A + T-rich regions of other insect mitogenomes. Phylogenetic analyses of the available species of Bombycoidea, Pyraloidea, and Tortricidea bolstered the current morphology-based hypothesis that Bombycoidea and Pyraloidea are monophyletic (Obtectomera). As has been previously suggested, Bombycidae (Bombyx mori and B. mandarina) and Saturniidae (A. yamamai and Caligula boisduvalii) formed a reciprocal monophyletic group.

High-frequency response and the possibilities of frequency-tunable narrow-band terahertz amplification in resonant tunneling nanostructures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kapaev, V. V., E-mail: kapaev@sci.lebedev.ru; Kopaev, Yu. V.; Savinov, S. A.

2013-03-15

The characteristics of the high-frequency response of single- and double-well resonant tunneling structures in a dc electric field are investigated on the basis of the numerical solution of a time-dependent Schroedinger equation with open boundary conditions. The frequency dependence of the real part of high frequency conductivity (high-frequency response) in In{sub 0.53}Ga{sub 0.47}As/AlAs/InP structures is analyzed in detail for various values of the dc voltage V{sub dc} in the negative differential resistance (NDR) region. It is shown that double-well three-barrier structures are promising for the design of terahertz-band oscillators. The presence of two resonant states with close energies in suchmore » structures leads to a resonant (in frequency) response whose frequency is determined by the energy difference between these levels and can be controlled by varying the parameters of the structure. It is shown that, in principle, such structures admit narrow-band amplification, tuning of the amplification frequency, and a fine control of the amplification (oscillation) frequency in a wide range of terahertz frequencies by varying a dc electric voltage applied to the structure. Starting from a certain width of the central intermediate barrier in double-well structures, one can observe a collapse of resonances, where the structure behaves like a single-well system. This phenomenon imposes a lower limit on the oscillation frequency in three-barrier resonant tunneling structures.« less

A single center analysis of factors influencing study start-up timeline in clinical trials.

PubMed

Krafcik, Brianna M; Doros, Gheorghe; Malikova, Marina A

2017-11-01

Efficient start-up phase in clinical trials is crucial to execution. The goal was to determine factors contributing to delays. The start-up milestones were assessed for 38 studies and analyzed. Total start-up time was shorter for following studies: device trials, no outsourcing, fewer ancillary services used and in interventional versus observational designs. The use of a centralized Institutional Review Board (IRB) versus a local IRB reduced time to approval. Studies that never enrolled took longer on average to finalize their budget/contract, and obtain IRB than ones that did enroll. Different features of clinical trials can affect timeline of start-up process. An understanding of the impact of each feature allows for optimization.

State-of-the-art of the Space Shuttle External Tank

NASA Astrophysics Data System (ADS)

Ronquillo, L.

The designation, structure and environment of the External Tank (ET) of the Space Shuttle as well as plans for increasing the facilities and tooling to meet the required production rate capability of 40 or more ETs per year in 1992 are described. Special attention is given to the weight reduction of ET, since 1.0 lb of weight saved on the empty structure translates into about 0.9 lb of additional payload. To determine the potentiality of the weight reduction, structural tests were conducted. It was found that the tank could function properly with interior support structures reduced, and selected stringers eliminated. It is reported that an alternate sprayable polyisocyanurate foam capable of replacing a foam insulation over ablator bilayer thermoprotective composite on the aft-dome of the tank was developed: a commercially available material was modified to adhere to the -423 F aluminum substrate in the 2000 F engine-plume radiant-heat environment. It is mentioned that the weight savings program which started in Oct. 1975 saved 6000 lb by Jan. 1979. To reduce weld testing time and gain 100 times the accuracy, an electromechanical check system was developed. Problems of using robots are discussed.

Engine System Loads Analysis Compared to Hot-Fire Data

NASA Technical Reports Server (NTRS)

Frady, Gregory P.; Jennings, John M.; Mims, Katherine; Brunty, Joseph; Christensen, Eric R.; McConnaughey, Paul R. (Technical Monitor)

2002-01-01

Early implementation of structural dynamics finite element analyses for calculation of design loads is considered common design practice for high volume manufacturing industries such as automotive and aeronautical industries. However with the rarity of rocket engine development programs starts, these tools are relatively new to the design of rocket engines. In the NASA MC-1 engine program, the focus was to reduce the cost-to-weight ratio. The techniques for structural dynamics analysis practices, were tailored in this program to meet both production and structural design goals. Perturbation of rocket engine design parameters resulted in a number of MC-1 load cycles necessary to characterize the impact due to mass and stiffness changes. Evolution of loads and load extraction methodologies, parametric considerations and a discussion of load path sensitivities are important during the design and integration of a new engine system. During the final stages of development, it is important to verify the results of an engine system model to determine the validity of the results. During the final stages of the MC-1 program, hot-fire test results were obtained and compared to the structural design loads calculated by the engine system model. These comparisons are presented in this paper.

Engineered stabilization and structural analysis of the autoinhibited conformation of PDE4

DOE PAGES

Cedervall, Peder; Aulabaugh, Ann; Geoghegan, Kieran F.; ...

2015-03-09

Phosphodiesterase 4 (PDE4) is an essential contributor to intracellular signaling and an important drug target. The four members of this enzyme family (PDE4A to -D) are functional dimers in which each subunit contains two upstream conserved regions (UCR), UCR1 and -2, which precede the C-terminal catalytic domain. Alternative promoters, transcriptional start sites, and mRNA splicing lead to the existence of over 25 variants of PDE4, broadly classified as long, short, and supershort forms. We report the X-ray crystal structure of long form PDE4B containing UCR1, UCR2, and the catalytic domain, crystallized as a dimer in which a disulfide bond cross-linksmore » cysteines engineered into UCR2 and the catalytic domain. Biochemical and mass spectrometric analyses showed that the UCR2-catalytic domain interaction occurs in trans, and established that this interaction regulates the catalytic activity of PDE4. By elucidating the key structural determinants of dimerization, we show that only long forms of PDE4 can be regulated by this mechanism. The results also provide a structural basis for the long-standing observation of high- and low-affinity binding sites for the prototypic inhibitor rolipram.« less

Mental Health and Head Start: Teaching Adaptive Skills.

ERIC Educational Resources Information Center

Forness, Steven R.; Serna, Loretta A.; Kavale, Kenneth A.; Nielsen, Elizabeth

1998-01-01

Describes the use of a self-determination curriculum for mental-health intervention and primary prevention for Head Start children. The curriculum addresses critical adaptive-skills domains, including social skills, self-evaluation, self-direction, networking or friendship, collaboration or support seeking, problem solving and decision making, and…

34 CFR 200.16 - Starting points.

Code of Federal Regulations, 2010 CFR

2010-07-01

...) Using data from the 2001-2002 school year, each State must establish starting points in reading/language... of proficient students in the school that represents 20 percent of the State's total enrollment among all schools ranked by the percentage of students at the proficient level. The State must determine...

Inorganic SnIP-Type Double Helices in Main-Group Chemistry.

PubMed

Baumgartner, Maximilian; Weihrich, Richard; Nilges, Tom

2017-05-05

Inspired by the synthesis of the first atomic-scale double-helix semiconductor SnIP, this study deals with the question of whether more atomistic, inorganic double-helix compounds are accessible. With the aid of quantum chemical calculations, we have identified 31 candidates by a homoatomic substitution in MXPn, varying the Group 14 M-element from Si to Pb, the Group 17 X-element from F to I and replacing the pnictide (Pn) phosphorus by arsenic. The double-helical structure of SnIP has been used as the starting model for all candidates and the electronic structure and vibrational spectra were determined within the framework of density functional theory (DFT). Varying the outer MX or the inner Pn helix led to the conclusion that iodide- and bromide-containing MXPn compounds show similar structures to SnIP. Here, the calculations indicate interesting effects for electronic band-gap tuning. For the highly polarized fluorides, a segregation of the helices to more complex MX substructures is predicted. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

SPR-based fragment screening with neurotensin receptor 1 generates novel small molecule ligands

PubMed Central

Huber, Sylwia; Casagrande, Fabio; Hug, Melanie N.; Wang, Lisha; Heine, Philipp; Kummer, Lutz; Plückthun, Andreas; Hennig, Michael

2017-01-01

The neurotensin receptor 1 represents an important drug target involved in various diseases of the central nervous system. So far, the full exploitation of potential therapeutic activities has been compromised by the lack of compounds with favorable physicochemical and pharmacokinetic properties which efficiently penetrate the blood-brain barrier. Recent progress in the generation of stabilized variants of solubilized neurotensin receptor 1 and its subsequent purification and successful structure determination presents a solid starting point to apply the approach of fragment-based screening to extend the chemical space of known neurotensin receptor 1 ligands. In this report, surface plasmon resonance was used as primary method to screen 6369 compounds. Thereby 44 hits were identified and confirmed in competition as well as dose-response experiments. Furthermore, 4 out of 8 selected hits were validated using nuclear magnetic resonance spectroscopy as orthogonal biophysical method. Computational analysis of the compound structures, taking the known crystal structure of the endogenous peptide agonist into consideration, gave insight into the potential fragment-binding location and interactions and inspires chemistry efforts for further exploration of the fragments. PMID:28510609

Synthesis and structure of novel lithium-ion conductor Li7Ge3PS12

NASA Astrophysics Data System (ADS)

Inoue, Yuki; Suzuki, Kota; Matsui, Naoki; Hirayama, Masaaki; Kanno, Ryoji

2017-02-01

The novel lithium-ion conductor Li7Ge3PS12 was synthesized by slow cooling from the ternary Li2S-GeS2-P2S5 system, and was shown to exhibit a cubic argyrodite-type structure. The phase composition was determined by varying the ratio of starting materials; the observed monophasic properties were close to those for the Li7Ge3PS12 composition. The lattice parameter (a =9.80192(3) Å) of Li7Ge3PS12 was slightly smaller than that of Li7PS6 (a =9.993 Å), indicating that substitution of a Li cation by the smaller Ge cation contracted the cubic lattice. In addition, the novel structure consisted of a framework composed of four isolated (Ge/P)S4 tetrahedra. Li+ ions occupied tetrahedral sites within the framework, forming a three-dimensional conduction pathway. Finally, Li7Ge3PS12 exhibited a high ionic conductivity of 1.1×10-4 S cm-1 at 25 °C and an activation energy of 25 kJ mol-1.

First-line managers' descriptions and reflections regarding their staff's access to empowering structures.

PubMed

Skytt, Bernice; Hagerman, Heidi; Strömberg, Annika; Engström, Maria

2015-11-01

To elucidate first-line managers' descriptions and reflections regarding their staff's access to empowering structures using Kanter's theory of structural empowerment. Good structural conditions within workplaces are essential to employees' wellbeing, and their ability to access empowerment structures is largely dependent on the management. Twenty-eight first-line managers in elderly care were interviewed. Deductive qualitative content analysis was used to analyse data. Managers perceived that staff had varying degrees of access to the empowering structures described in Kanter's theory - and that they possessed formal power in their roles as contact persons and representatives. The descriptions mostly started from the managers' own actions, although some started from the needs of staff members. All managers described their staff's access to the empowering structures in Kanter's theory as important, yet it seemed as though this was not always reflected on and discussed as a strategic issue. Managers could make use of performance and appraisal dialogues to keep up to date on staff's access to empowering structures. Recurrent discussions in the management group based on such current information could promote staff's access to power through empowering structures and make job definitions a strategic issue in the organisation. © 2014 John Wiley & Sons Ltd.

Crystal structure of triosephosphate isomerase from Trypanosoma cruzi in hexane

PubMed Central

Gao, Xiu-Gong; Maldonado, Ernesto; Pérez-Montfort, Ruy; Garza-Ramos, Georgina; de Gómez-Puyou, Marietta Tuena; Gómez-Puyou, Armando; Rodríguez-Romero, Adela

1999-01-01

To gain insight into the mechanisms of enzyme catalysis in organic solvents, the x-ray structure of some monomeric enzymes in organic solvents was determined. However, it remained to be explored whether the structure of oligomeric proteins is also amenable to such analysis. The field acquired new perspectives when it was proposed that the x-ray structure of enzymes in nonaqueous media could reveal binding sites for organic solvents that in principle could represent the starting point for drug design. Here, a crystal of the dimeric enzyme triosephosphate isomerase from the pathogenic parasite Trypanosoma cruzi was soaked and diffracted in hexane and its structure solved at 2-Å resolution. Its overall structure and the dimer interface were not altered by hexane. However, there were differences in the orientation of the side chains of several amino acids, including that of the catalytic Glu-168 in one of the monomers. No hexane molecules were detected in the active site or in the dimer interface. However, three hexane molecules were identified on the surface of the protein at sites, which in the native crystal did not have water molecules. The number of water molecules in the hexane structure was higher than in the native crystal. Two hexanes localized at <4 Å from residues that form the dimer interface; they were in close proximity to a site that has been considered a potential target for drug design. PMID:10468562

Crystal structure of triosephosphate isomerase from Trypanosoma cruzi in hexane.

PubMed

Gao, X G; Maldonado, E; Pérez-Montfort, R; Garza-Ramos, G; de Gómez-Puyou, M T; Gómez-Puyou, A; Rodríguez-Romero, A

1999-08-31

To gain insight into the mechanisms of enzyme catalysis in organic solvents, the x-ray structure of some monomeric enzymes in organic solvents was determined. However, it remained to be explored whether the structure of oligomeric proteins is also amenable to such analysis. The field acquired new perspectives when it was proposed that the x-ray structure of enzymes in nonaqueous media could reveal binding sites for organic solvents that in principle could represent the starting point for drug design. Here, a crystal of the dimeric enzyme triosephosphate isomerase from the pathogenic parasite Trypanosoma cruzi was soaked and diffracted in hexane and its structure solved at 2-A resolution. Its overall structure and the dimer interface were not altered by hexane. However, there were differences in the orientation of the side chains of several amino acids, including that of the catalytic Glu-168 in one of the monomers. No hexane molecules were detected in the active site or in the dimer interface. However, three hexane molecules were identified on the surface of the protein at sites, which in the native crystal did not have water molecules. The number of water molecules in the hexane structure was higher than in the native crystal. Two hexanes localized at <4 A from residues that form the dimer interface; they were in close proximity to a site that has been considered a potential target for drug design.

Thyroid hormone determines the start of the sensitive period of imprinting and primes later learning.

PubMed

Yamaguchi, Shinji; Aoki, Naoya; Kitajima, Takaaki; Iikubo, Eiji; Katagiri, Sachiko; Matsushima, Toshiya; Homma, Koichi J

2012-01-01

Filial imprinting in precocial birds is the process of forming a social attachment during a sensitive or critical period, restricted to the first few days after hatching. Imprinting is considered to be part of early learning to aid the survival of juveniles by securing maternal care. Here we show that the thyroid hormone 3,5,3'-triiodothyronine (T(3)) determines the start of the sensitive period. Imprinting training in chicks causes rapid inflow of T(3), converted from circulating plasma thyroxine by Dio2, type 2 iodothyronine deiodinase, in brain vascular endothelial cells. The T(3) thus initiates and extends the sensitive period to last more than 1 week via non-genomic mechanisms and primes subsequent learning. Even in non-imprinted chicks whose sensitive period has ended, exogenous T(3) enables imprinting. Our findings indicate that T(3) determines the start of the sensitive period for imprinting and has a critical role in later learning.

Thyroid hormone determines the start of the sensitive period of imprinting and primes later learning

PubMed Central

Yamaguchi, Shinji; Aoki, Naoya; Kitajima, Takaaki; Iikubo, Eiji; Katagiri, Sachiko; Matsushima, Toshiya; Homma, Koichi J.

2012-01-01

Filial imprinting in precocial birds is the process of forming a social attachment during a sensitive or critical period, restricted to the first few days after hatching. Imprinting is considered to be part of early learning to aid the survival of juveniles by securing maternal care. Here we show that the thyroid hormone 3,5,3′-triiodothyronine (T3) determines the start of the sensitive period. Imprinting training in chicks causes rapid inflow of T3, converted from circulating plasma thyroxine by Dio2, type 2 iodothyronine deiodinase, in brain vascular endothelial cells. The T3 thus initiates and extends the sensitive period to last more than 1 week via non-genomic mechanisms and primes subsequent learning. Even in non-imprinted chicks whose sensitive period has ended, exogenous T3 enables imprinting. Our findings indicate that T3 determines the start of the sensitive period for imprinting and has a critical role in later learning. PMID:23011135

Structure of the human gene encoding the protein repair L-isoaspartyl (D-aspartyl) O-methyltransferase.

PubMed

DeVry, C G; Tsai, W; Clarke, S

1996-11-15

The protein L-isoaspartyl/D-aspartyl O-methyltransferase (EC 2.1.1.77) catalyzes the first step in the repair of proteins damaged in the aging process by isomerization or racemization reactions at aspartyl and asparaginyl residues. A single gene has been localized to human chromosome 6 and multiple transcripts arising through alternative splicing have been identified. Restriction enzyme mapping, subcloning, and DNA sequence analysis of three overlapping clones from a human genomic library in bacteriophage P1 indicate that the gene spans approximately 60 kb and is composed of 8 exons interrupted by 7 introns. Analysis of intron/exon splice junctions reveals that all of the donor and acceptor splice sites are in agreement with the mammalian consensus splicing sequence. Determination of transcription initiation sites by primer extension analysis of poly(A)+ mRNA from human brain identifies multiple start sites, with a major site 159 nucleotides upstream from the ATG start codon. Sequence analysis of the 5'-untranslated region demonstrates several potential cis-acting DNA elements including SP1, ETF, AP1, AP2, ARE, XRE, CREB, MED-1, and half-palindromic ERE motifs. The promoter of this methyltransferase gene lacks an identifiable TATA box but is characterized by a CpG island which begins approximately 723 nucleotides upstream of the major transcriptional start site and extends through exon 1 and into the first intron. These features are characteristic of housekeeping genes and are consistent with the wide tissue distribution observed for this methyltransferase activity.

Optimization of Passive Voltage Multipliers for Fast Start-up and Multi-voltage Power Supplies in Electromagnetic Energy Harvesting Systems

NASA Astrophysics Data System (ADS)

Yang, G.; Stark, B. H.; Burrow, S. G.; Hollis, S. J.

2014-11-01

This paper demonstrates the use of passive voltage multipliers for rapid start-up of sub-milliwatt electromagnetic energy harvesting systems. The work describes circuit optimization to make as short as possible the transition from completely depleted energy storage to the first powering-up of an actively controlled switched-mode converter. The dependency of the start-up time on component parameters and topologies is derived by simulation and experimentation. The resulting optimized multiplier design reduces the start-up time from several minutes to 1 second. An additional improvement uses the inherent cascade structure of the voltage multiplier to power sub-systems at different voltages. This multi-rail start-up is shown to reduce the circuit losses of the active converter by 72% with respect to the optimized single-rail system. The experimental results provide insight into the multiplier's transient behaviour, including circuit interactions, in a complete harvesting system, and offer important information to optimize voltage multipliers for rapid start-up.

A Tailored Approach to Launch Community Coalitions Focused on Achieving Structural Changes: Lessons Learned from a HIV Prevention Mobilization Study

PubMed Central

Chutuape, Kate S.; Willard, Nancy; Walker, Bendu C.; Boyer, Cherrie B.; Ellen, Jonathan

2014-01-01

Public health HIV prevention efforts have begun to focus on addressing social and structural factors contributing to HIV risk, such as unstable housing, unemployment and access to healthcare. With a limited body of evidence-based structural interventions for HIV, communities tasked with developing structural changes need a defined process to clarify their purpose and goals. This paper describes the adaptations made to a coalition development model with the purpose of improving the start-up phase for a second group of coalitions. Modifications focused on preparing coalitions to more efficiently apply structural change concepts to their strategic planning activities, create more objectives that met study goals, and enhance coalition procedures, such as building distributed coalition leadership, to better support the mobilization process. We report on primary modifications to the process, findings for the coalitions and recommendations for public health practitioners that are seeking to start a similar coalition. PMID:26785397

Effects of lead and cadmium nitrate on biomass and substrate utilization pattern of soil microbial communities.

PubMed

Muhammad, Akmal; Xu, Jianming; Li, Zhaojun; Wang, Haizhen; Yao, Huaiying

2005-07-01

A study was conducted to evaluate the effects of different concentrations of lead (Pb) and cadmium (Cd) applied as their nitrates on soil microbial biomass carbon (C(mic)) and nitrogen (N(mic)), and substrate utilization pattern of soil microbial communities. The C(mic) and N(mic) contents were determined at 0, 14, 28, 42 and 56 days after heavy metal application (DAA). The results showed a significant decline in the C(mic) for all Pb and Cd amended soils from the start to 28 DAA. From 28 to 56 DAA, C(mic) contents changed non-significantly for all other treatments except for 600 mgkg(-1) Pb and 100 mgkg(-1) Cd in which it declined significantly from 42 to 56 DAA. The N(mic) contents also decreased significantly from start to 28 DAA for all other Pb and Cd treatments except for 200 mgkg(-1) Pb which did not show significant difference from the control. Control and 200 mgkg(-1) Pb had significantly lower soil microbial biomass C:N ratio as compared with other Pb treatments from 14 to 42 DAA, however at 56 DAA, only 1000 mgkg(-1) Pb showed significantly higher C:N ratio compared with other treatments. No significant difference in C:N ratio for all Cd treated soils was seen from start to 28 DAA, however from 42 to 56 DAA, 100 mgkg(-1) Pb showed significantly higher C:N ratio compared with other treatments. On 56 DAA, substrate utilization pattern of soil microbial communities was determined by inoculating Biolog ECO plates. The results indicated that Pb and Cd addition inhibited the functional activity of soil microbial communities as indicated by the intensity of average well color development (AWCD) during 168 h of incubation. Multivariate analysis of sole carbon source utilization pattern demonstrated that higher levels of heavy metal application had significantly affected soil microbial community structure.

Hydrothermal synthesis, crystal structure, and magnetic properties of a new inorganic vanadium(III) phosphate with a chain structure.

PubMed

Ferdov, Stanislav; Reis, Mario S; Lin, Zhi; Ferreira, Rute A Sá

2008-11-03

A new vanadium(III) phosphate, Na3V(OH)(HPO4)(PO4), has been synthesized by using mild hydrothermal conditions under autogeneous pressure. This material represents a very rare example of sodium vanadium(III) phosphate with a chain structure. The crystal structure has been determined by refinement of powder X-ray diffraction data, starting from the atomic coordinates of an isotypic compound, Na3Al(OH)(HPO4)(PO4), which was obtained under high temperature and high pressure. The phase crystallizes in monoclinic space group C2/m (No. 12) with lattice parameters a = 15.423(9) A, b = 7.280(0) A, c = 7.070(9) A, beta = 96.79(7) degrees, V = 788.3(9) A(3), and Z = 4. The structure consists of one-dimensional chains composed of corner-sharing VO5(OH) octahedra running along the b direction. They are decorated by isolated PO4 and HPO4 tetrahedra sharing two of their corners with the ones of the vanadium octahedra. The interconnection between the chains is assured by three crystallographically distinct Na(+) cations. Magnetic investigation confirms the 3+ oxidation state of the vanadium ions and reveals an antiferromagnetic arrangement between those ions through the chain.

Modeling Soak-Time Distribution of Trips for Mobile Source Emissions Forecasting: Techniques and Applications

DOT National Transportation Integrated Search

2000-08-01

The soak-time of vehicle trip starts is defined as the duration of time in which the vehicle's engine is not operating and that precedes a successful vehicle start. The temporal distribution of the soak-time in an area is an important determinant of ...

40 CFR 792.113 - Mixtures of substances with carriers.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 31 2010-07-01 2010-07-01 true Mixtures of substances with carriers... facility or the sponsor before the experimental start date. (3) To determine the stability of the test, control or reference substance in the mixture before the experimental start date or concomitantly...

Vision Screening For Head Starters.

ERIC Educational Resources Information Center

Foley, Celia

To determine which children in the Head Start program may have vision problems, Head Start teachers and staff do vision "screening." This booklet demonstrates how to do the screening using the Snellen "E Chart." Trouble signs that the test administrator should be aware of are listed, and vision scores are explained simply.…

Entrepreneurial Checklist Tool for Beginning Farm and Home-Based Businesses

ERIC Educational Resources Information Center

Rafie, A. R.; Nartea, Theresa

2012-01-01

Extension educators entertain frequent questions on beginning a farm or starting a home-based business. Retired, unemployed, and displaced workers consider starting a small farm or home-based business. Determining educational needs or individual business aptitude is time consuming. Lengthy and comprehensive skill-based checklists exist for…

Resource partitioning to male and female flowers of Spinacia oleracea L. in relation to whole-plant monocarpic senescence

PubMed Central

Sklensky, Diane E.; Davies, Peter J.

2011-01-01

Male plants of spinach (Spinacea oleracea L.) senesce following flowering. It has been suggested that nutrient drain by male flowers is insufficient to trigger senescence. The partitioning of radiolabelled photosynthate between vegetative and reproductive tissue was compared in male (staminate) versus female (pistillate) plants. After the start of flowering staminate plants senesce 3 weeks earlier than pistillate plants. Soon after the start of flowering, staminate plants allocated several times as much photosynthate to flowering structures as did pistillate plants. The buds of staminate flowers with developing pollen had the greatest draw of photosynthate. When the staminate plants begin to show senescence 68% of fixed C was allocated to the staminate reproductive structures. In the pistillate plants, export to the developing fruits and young flowers remained near 10% until mid-reproductive development, when it increased to 40%, declining to 27% as the plants started to senesce. These differences were also present on a sink-mass corrected basis. Flowers on staminate spinach plants develop faster than pistillate flowers and have a greater draw of photosynthate than do pistillate flowers and fruits, although for a shorter period. Pistillate plants also produce more leaf area within the inflorescence to sustain the developing fruits. The 14C in the staminate flowers declined due to respiration, especially during pollen maturation; no such loss occurred in pistillate reproductive structures. The partitioning to the reproductive structures correlates with the greater production of floral versus vegetative tissue in staminate plants and their more rapid senescence. As at senescence the leaves still had adequate carbohydrate, the resources are clearly phloem-transported compounds other than carbohydrates. The extent of the resource redistribution to reproductive structures and away from the development of new vegetative sinks, starting very early in the reproductive phase, is sufficient to account for the triggering of senescence in the rest of the plant. PMID:21565983

RNA 3D Structure Modeling by Combination of Template-Based Method ModeRNA, Template-Free Folding with SimRNA, and Refinement with QRNAS.

PubMed

Piatkowski, Pawel; Kasprzak, Joanna M; Kumar, Deepak; Magnus, Marcin; Chojnowski, Grzegorz; Bujnicki, Janusz M

2016-01-01

RNA encompasses an essential part of all known forms of life. The functions of many RNA molecules are dependent on their ability to form complex three-dimensional (3D) structures. However, experimental determination of RNA 3D structures is laborious and challenging, and therefore, the majority of known RNAs remain structurally uncharacterized. To address this problem, computational structure prediction methods were developed that either utilize information derived from known structures of other RNA molecules (by way of template-based modeling) or attempt to simulate the physical process of RNA structure formation (by way of template-free modeling). All computational methods suffer from various limitations that make theoretical models less reliable than high-resolution experimentally determined structures. This chapter provides a protocol for computational modeling of RNA 3D structure that overcomes major limitations by combining two complementary approaches: template-based modeling that is capable of predicting global architectures based on similarity to other molecules but often fails to predict local unique features, and template-free modeling that can predict the local folding, but is limited to modeling the structure of relatively small molecules. Here, we combine the use of a template-based method ModeRNA with a template-free method SimRNA. ModeRNA requires a sequence alignment of the target RNA sequence to be modeled with a template of the known structure; it generates a model that predicts the structure of a conserved core and provides a starting point for modeling of variable regions. SimRNA can be used to fold small RNAs (<80 nt) without any additional structural information, and to refold parts of models for larger RNAs that have a correctly modeled core. ModeRNA can be either downloaded, compiled and run locally or run through a web interface at http://genesilico.pl/modernaserver/ . SimRNA is currently available to download for local use as a precompiled software package at http://genesilico.pl/software/stand-alone/simrna and as a web server at http://genesilico.pl/SimRNAweb . For model optimization we use QRNAS, available at http://genesilico.pl/qrnas .

Potential energy surface, dipole moment surface and the intensity calculations for the 10 μm, 5 μm and 3 μm bands of ozone

NASA Astrophysics Data System (ADS)

Polyansky, Oleg L.; Zobov, Nikolai F.; Mizus, Irina I.; Kyuberis, Aleksandra A.; Lodi, Lorenzo; Tennyson, Jonathan

2018-05-01

Monitoring ozone concentrations in the Earth's atmosphere using spectroscopic methods is a major activity which undertaken both from the ground and from space. However there are long-running issues of consistency between measurements made at infrared (IR) and ultraviolet (UV) wavelengths. In addition, key O3 IR bands at 10 μm, 5 μm and 3 μm also yield results which differ by a few percent when used for retrievals. These problems stem from the underlying laboratory measurements of the line intensities. Here we use quantum chemical techniques, first principles electronic structure and variational nuclear-motion calculations, to address this problem. A new high-accuracy ab initio dipole moment surface (DMS) is computed. Several spectroscopically-determined potential energy surfaces (PESs) are constructed by fitting to empirical energy levels in the region below 7000 cm-1 starting from an ab initio PES. Nuclear motion calculations using these new surfaces allow the unambiguous determination of the intensities of 10 μm band transitions, and the computation of the intensities of 10 μm and 5 μm bands within their experimental error. A decrease in intensities within the 3 μm is predicted which appears consistent with atmospheric retrievals. The PES and DMS form a suitable starting point both for the computation of comprehensive ozone line lists and for future calculations of electronic transition intensities.

Overview of the TREC 2009 Chemical IR Track

DTIC Science & Technology

2009-11-01

several classes have been identified. 3 methods for controlling molecular weight of polyhydroxyalkanoate organic, high molecular weight We are a group of...researchers in an university/company. We want to start a project and, before starting, we want more informations about polyhydroxyalkanoate and about...methods for controlling molecular weight of polyhydroxyalkanoate constituted of units containing residue of phenyl-, thienyl-, or cyclohexyl-structure

Relations between Behavior Problems in Classroom Social and Learning Situations and Peer Social Competence in Head Start and Kindergarten

ERIC Educational Resources Information Center

Bulotsky-Shearer, Rebecca J.; Dominguez, Ximena; Bell, Elizabeth R.; Rouse, Heather L.; Fantuzzo, John W.

2010-01-01

The relations between early emotional and behavioral problems in classroom situations and peer social competence were examined for a representative sample of urban Head Start children. Behavior problems were assessed within the context of routine peer, teacher, and structured learning classroom situations early in the preschool year. Two path…

Unmanned Aerial Vehicles (UAVs): a new tool in counterterrorism operations?

NASA Astrophysics Data System (ADS)

Dörtbudak, Mehmet F.

2015-05-01

Terrorism is not a new phenomenon to the world, yet it remains difficult to define and counter. Countering terrorism requires several measures that must be taken simultaneously; however, counterterrorism strategies of many countries mostly depend on military measures. In the aftermath of the 2001 terrorist attack on the Twin Towers of the World Trade Center, the United States (U.S.) has started and led the campaign of Global War on Terrorism. They have invaded Afghanistan and Iraq and have encountered insurgencies run by terrorist organizations, such as al-Qaeda and its affiliates. The U.S. made the utilization of Air and Space Power very intensively during these operations. In order to implement operations; Intelligence, Surveillance, and Reconnaissance (ISR) assets were used to collect the necessary information. Before the successful insertion of a small number of U.S. Special Operation Force (SOF) teams into Afghanistan, the U.S. Air Force attacked al-Qaeda and Taliban's targets such as infrastructure, airfields, ground forces, command-control facilities etc. As soon as the U.S. troops got on the ground and started to marshal to Kabul, the Air Force supported them by attacking jointly determined targets. The Air Force continued to carry out the missions and played a significant role to achieve the objective of operation during all the time. This is not the only example of utilization of Air and Space Power in counterterrorism and counterinsurgency operations. All around the world, many countries have also made the utilization of Air Power in different missions ranging from ISR to attacking. Thinking that terrorism has a psychological dimension and losing a pilot during operations may result in decreasing the population support to operations, Unmanned Aerial Vehicles (UAVs) started to be used by practitioners and took priority over other assets. Although UAVs have been on the theatre for a long time used for ISR mission in conventional conflicts, with the advent of drones, UAVs have also started to be used for attack missions in counterterrorism operations. In this study, it is aimed to determine whether UAVs are appropriate assets that can be used in counterterrorism operations. The study starts by examining the term terrorism and counterterrorism and discusses the role of the Air and Space Power in counterterrorism operations. After proposing that UAVs are appropriate assets for counterterrorism operations, it continues by explaining types and common usage concepts of UAVs. The advantages and disadvantages of UAVs are put forward from the counterterrorism operations' perspectives. It finally examines the utilization of UAVs in counterterrorism operations. In this context, as much as obtained from open sources, countries' roadmaps, usage concepts, experience, and current structure are examined to determine whether UAVs are appropriate assets in counterterrorism operations. When the advantages of UAVs and the disadvantages of manned systems are analyzed, other findings of our survey will show us that UAVs will be increasingly used in counterterrorism operations

Gas-injection-start and shutdown characteristics of a 2-kilowatt to 15-kilowatt Brayton power system

NASA Technical Reports Server (NTRS)

Cantoni, D. A.

1972-01-01

Two methods of starting the Brayton power system have been considered: (1) using the alternator as a motor to spin the Brayton rotating unit (BRU), and (2) spinning the BRU by forced gas injection. The first method requires the use of an auxiliary electrical power source. An alternating voltage is applied to the terminals of the alternator to drive it as an induction motor. Only gas-injection starts are discussed in this report. The gas-injection starting method requires high-pressure gas storage and valves to route the gas flow to provide correct BRU rotation. An analog computer simulation was used to size hardware and to determine safe start and shutdown procedures. The simulation was also used to define the range of conditions for successful startups. Experimental data were also obtained under various test conditions. These data verify the validity of the start and shutdown procedures.

Reliability and Validity of Digital Imagery Methodology for Measuring Starting Portions and Plate Waste from School Salad Bars.

PubMed

Bean, Melanie K; Raynor, Hollie A; Thornton, Laura M; Sova, Alexandra; Dunne Stewart, Mary; Mazzeo, Suzanne E

2018-04-12

Scientifically sound methods for investigating dietary consumption patterns from self-serve salad bars are needed to inform school policies and programs. To examine the reliability and validity of digital imagery for determining starting portions and plate waste of self-serve salad bar vegetables (which have variable starting portions) compared with manual weights. In a laboratory setting, 30 mock salads with 73 vegetables were made, and consumption was simulated. Each component (initial and removed portion) was weighed; photographs of weighed reference portions and pre- and post-consumption mock salads were taken. Seven trained independent raters visually assessed images to estimate starting portions to the nearest ¼ cup and percentage consumed in 20% increments. These values were converted to grams for comparison with weighed values. Intraclass correlations between weighed and digital imagery-assessed portions and plate waste were used to assess interrater reliability and validity. Pearson's correlations between weights and digital imagery assessments were also examined. Paired samples t tests were used to evaluate mean differences (in grams) between digital imagery-assessed portions and measured weights. Interrater reliabilities were excellent for starting portions and plate waste with digital imagery. For accuracy, intraclass correlations were moderate, with lower accuracy for determining starting portions of leafy greens compared with other vegetables. However, accuracy of digital imagery-assessed plate waste was excellent. Digital imagery assessments were not significantly different from measured weights for estimating overall vegetable starting portions or waste; however, digital imagery assessments slightly underestimated starting portions (by 3.5 g) and waste (by 2.1 g) of leafy greens. This investigation provides preliminary support for use of digital imagery in estimating starting portions and plate waste from school salad bars. Results might inform methods used in empirical investigations of dietary intake in schools with self-serve salad bars. Copyright © 2018 Academy of Nutrition and Dietetics. Published by Elsevier Inc. All rights reserved.

Structural and Optical Properties of Cd 1- x Se x Thin Films Deposited by Electron Beam Evaporation Technique

NASA Astrophysics Data System (ADS)

Tripathi, Ravishankar Nath; Verma, Aneet Kumar; Rahul, Vishwakarma, S. R.

2011-10-01

Cadmium selenide (CdSe) thin films deposited by means of electron beam evaporation technique under high vacuum ˜10 -5 torr on ultrasonically cleaned glass substrate. Using stating materials of various compositions of cadmium and selenium using formula Cd 1- x Se x where x is orbitory constant having value 0.20≤ x ≤0.40 here we take less value of x for the creation of anion vacancy in thin films. In present work the structural properties have been studies using XRD technique and found that starting materials and thin films both are polycrystalline in nature having hexagonal structure. Here we study the effect of composition ratio Cd/Se in starting material and its prepared thin films on its grain size and lattice parameter. From the analysis of X-Ray diffractogram found that lattice parameter and grain size both are decreases with increasing Cd/Se ratio in thin films as well as in starting material the preferred orientation in thin films along (100) plane. The surface morphology was studied using SEM characterization and found that films are smooth and homogeneous. The films have been analysed for optical band gap and absorbed a direct band gap.

Chemical Structure and Properties: A Modified Atoms-First, One-Semester Introductory Chemistry Course

ERIC Educational Resources Information Center

Schaller, Chris P.; Graham, Kate J.; Johnson, Brian J.; Jakubowski, Henry V.; McKenna, Anna G.; McIntee, Edward J.; Jones, T. Nicholas; Fazal, M. A.; Peterson, Alicia A.

2015-01-01

A one-semester, introductory chemistry course is described that develops a primarily qualitative understanding of structure-property relationships. Starting from an atoms-first approach, the course examines the properties and three-dimensional structure of metallic and ionic solids before expanding into a thorough investigation of molecules. In…

CLAS N* Excitation Results from Pion and Kaon Electroproduction

DOE PAGES

Carman, Daniel S.

2018-05-24

The study of the structure of excited nucleonmore » $N^*$ states employing the electroproduction of exclusive reactions is an important avenue for exploring the nature of the non-perturbative strong interaction. The electrocouplings of $N^*$ states in the mass range below $W$=1.8~GeV have been determined from analyses of CLAS $$\\pi N$$, $$\\eta N$$, and $$\\pi \\pi N$$ data at four-momentum transfers $Q^2$ up to 5~GeV$^2$. The work has made it clear that consistent results from independent analyses of several exclusive channels with different couplings and non-resonant backgrounds but the same $N^*$ electroexcitation amplitudes, is essential to have confidence in the extracted results. In terms of hadronic couplings, many high-lying $N^*$ states preferentially decay through the $$\\pi \\pi N$$ channel, while couplings to $$\\pi N$$ final states become rather small. The resonance parameters determined from $$\\pi N$$ and $$\\pi \\pi N$$ electroproduction can be checked in independent studies of the $KY$ ($$Y = \\Lambda, \\Sigma^0$$) channels. Therefore, data from the $KY$ channels already measured with CLAS will play an important role in $N^*$ structure studies. These comparisons await the development of suitable reaction models. Starting in 2018, a program to study the structure of $N^*$ states in various exclusive electroproduction channels using the new CLAS12 spectrometer will get underway. These studies will probe the structure of $N^*$ states in the mass range up to $W$=3~GeV and $Q^2$ up to 12~GeV$^2$, thus providing a means to access $N^*$ structure information spanning a broad regime encompassing both low- and high-energy degrees of freedom.« less

CLAS N* Excitation Results from Pion and Kaon Electroproduction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carman, Daniel S.

The study of the structure of excited nucleonmore » $N^*$ states employing the electroproduction of exclusive reactions is an important avenue for exploring the nature of the non-perturbative strong interaction. The electrocouplings of $N^*$ states in the mass range below $W$=1.8~GeV have been determined from analyses of CLAS $$\\pi N$$, $$\\eta N$$, and $$\\pi \\pi N$$ data at four-momentum transfers $Q^2$ up to 5~GeV$^2$. The work has made it clear that consistent results from independent analyses of several exclusive channels with different couplings and non-resonant backgrounds but the same $N^*$ electroexcitation amplitudes, is essential to have confidence in the extracted results. In terms of hadronic couplings, many high-lying $N^*$ states preferentially decay through the $$\\pi \\pi N$$ channel, while couplings to $$\\pi N$$ final states become rather small. The resonance parameters determined from $$\\pi N$$ and $$\\pi \\pi N$$ electroproduction can be checked in independent studies of the $KY$ ($$Y = \\Lambda, \\Sigma^0$$) channels. Therefore, data from the $KY$ channels already measured with CLAS will play an important role in $N^*$ structure studies. These comparisons await the development of suitable reaction models. Starting in 2018, a program to study the structure of $N^*$ states in various exclusive electroproduction channels using the new CLAS12 spectrometer will get underway. These studies will probe the structure of $N^*$ states in the mass range up to $W$=3~GeV and $Q^2$ up to 12~GeV$^2$, thus providing a means to access $N^*$ structure information spanning a broad regime encompassing both low- and high-energy degrees of freedom.« less

Genetic population structure and relatedness in the narrow-striped mongoose (Mungotictis decemlineata), a social Malagasy carnivore with sexual segregation.

PubMed

Schneider, Tilman C; Kappeler, Peter M; Pozzi, Luca

2016-06-01

Information on the genetic structure of animal populations can allow inferences about mechanisms shaping their social organization, dispersal, and mating system. The mongooses (Herpestidae) include some of the best-studied mammalian systems in this respect, but much less is known about their closest relatives, the Malagasy carnivores (Eupleridae), even though some of them exhibit unusual association patterns. We investigated the genetic structure of the Malagasy narrow-striped mongoose ( Mungotictis decemlineata ), a small forest-dwelling gregarious carnivore exhibiting sexual segregation. Based on mtDNA and microsatellite analyses, we determined population-wide haplotype structure and sex-specific and within-group relatedness. Furthermore, we analyzed parentage and sibship relationships and the level of reproductive skew. We found a matrilinear population structure, with several neighboring female units sharing identical haplotypes. Within-group female relatedness was significantly higher than expected by chance in the majority of units. Haplotype diversity of males was significantly higher than in females, indicating male-biased dispersal. Relatedness within the majority of male associations did not differ from random, not proving any kin-directed benefits of male sociality in this case. We found indications for a mildly promiscuous mating system without monopolization of females by males, and low levels of reproductive skew in both sexes based on parentages of emergent young. Low relatedness within breeding pairs confirmed immigration by males and suggested similarities with patterns in social mongooses, providing a starting point for further investigations of mate choice and female control of reproduction and the connected behavioral mechanisms. Our study contributes to the understanding of the determinants of male sociality in carnivores as well as the mechanisms of female competition in species with small social units.

Studies on questions of design and construction of chain scraper conveyors. [mining operations

NASA Technical Reports Server (NTRS)

Guder, H.

1980-01-01

The basic behavior of mining crushed goods in chain scraper conveyors was examined using a special test stand. The characteristics resistance lines of the upper end-piece were determined for conveyor idle as a function of the determinative crushed good characteristics (granular structure, moisture content, type of goods) on the size of the conveyor load, on the conveyor construction and on the stopped time of the conveyor. Crushed goods with a narrow granular profile and sphere-like grains caused about 35% greater resistance than fine coal and raw coal with broad granular profile. For goods containing water more than 10% by weight, the solids friction retreated in favor of flow friction. The coefficient of resistance decreased considerably in the range of lower speeds and then increased with increasing conveyor speed. The conveyance of sandstone ore required about 280% greater specific drive than the conveyance of raw coal. Resistance coefficients for coal and raw coal showed no dependence on the design of the conveyor. Start-up of loaded conveyors after longer stop times was simulated and the specific break-loose force was determined.

Teaching and learning about chronic conditions management for undergraduate medical students: utilizing the patient-as-teacher approach.

PubMed

McKinlay, E; McBain, L; Gray, B

2009-09-01

This study was undertaken to evaluate the impact on medical student learning of a revised chronic conditions teaching programme based on the chronic care model utilizing patients-as-teachers. A qualitative questionnaire was completed by students at the start of a primary healthcare rotation to determine existing impressions/understandings about chronic conditions. Following the revised teaching programme, a reflective essay about a home-visit to a person with chronic conditions was completed by students at the end of the rotation. Analysis of the questionnaire at the start of the rotation showed students have some knowledge of the differences between acute and chronic care, have rather negative impressions of what it means to have chronic conditions and know little of overall patient management including the work of an interdisciplinary team. Analysis of the reflective essays completed by students at the end of the rotation showed an increased understanding of chronic conditions, what it means to have a chronic condition and who supports management. A structured chronic conditions teaching programme including patient-as-teacher is an effective way of building knowledge and changing students' impressions of what it means to have a chronic condition.

Susceptibility (risk and protective) factors for in-patient violence and self-harm: prospective study of structured professional judgement instruments START and SAPROF, DUNDRUM-3 and DUNDRUM-4 in forensic mental health services

PubMed Central

2013-01-01

Background The START and SAPROF are newly developed fourth generation structured professional judgement instruments assessing strengths and protective factors. The DUNDRUM-3 and DUNDRUM-4 also measure positive factors, programme completion and recovery in forensic settings. Methods We compared these instruments with other validated risk instruments (HCR-20, S-RAMM), a measure of psychopathology (PANSS) and global function (GAF). We prospectively tested whether any of these instruments predict violence or self harm in a secure hospital setting (n = 98) and whether they had true protective effects, interacting with and off-setting risk measures. Results SAPROF and START-strengths had strong inverse (negative) correlations with the HCR-20 and S-RAMM. SAPROF correlated strongly with GAF (r = 0.745). In the prospective in-patient study, SAPROF predicted absence of violence, AUC = 0.847 and absence of self-harm AUC = 0.766. START-strengths predicted absence of violence AUC = 0.776, but did not predict absence of self-harm AUC = 0.644. The DUNDRUM-3 programme completion and DUNDRUM-4 recovery scales also predicted in-patient violence (AUC 0.832 and 0.728 respectively), and both predicted in-patient self-harm (AUC 0.750 and 0.713 respectively). When adjusted for the HCR-20 total score however, SAPROF, START-S, DUNDRUM-3 and DUNDRUM-4 scores were not significantly different for those who were violent or for those who self harmed. The SAPROF had a significant interactive effect with the HCR-dynamic score. Item to outcome studies often showed a range of strengths of association with outcomes, which may be specific to the in-patient setting and patient group studied. Conclusions The START and SAPROF, DUNDRUM-3 and DUNDRUM-4 can be used to assess both reduced and increased risk of violence and self-harm in mentally ill in-patients in a secure setting. They were not consistently better than the GAF, HCR-20, S-RAMM, or PANSS when predicting adverse events. Only the SAPROF had an interactive effect with the HCR-20 risk assessment indicating a true protective effect but as structured professional judgement instruments all have additional content (items) complementary to existing risk assessments, useful for planning treatment and risk management. PMID:23890106

Signal processing techniques for damage detection with piezoelectric wafer active sensors and embedded ultrasonic structural radar

NASA Astrophysics Data System (ADS)

Yu, Lingyu; Bao, Jingjing; Giurgiutiu, Victor

2004-07-01

Embedded ultrasonic structural radar (EUSR) algorithm is developed for using piezoelectric wafer active sensor (PWAS) array to detect defects within a large area of a thin-plate specimen. Signal processing techniques are used to extract the time of flight of the wave packages, and thereby to determine the location of the defects with the EUSR algorithm. In our research, the transient tone-burst wave propagation signals are generated and collected by the embedded PWAS. Then, with signal processing, the frequency contents of the signals and the time of flight of individual frequencies are determined. This paper starts with an introduction of embedded ultrasonic structural radar algorithm. Then we will describe the signal processing methods used to extract the time of flight of the wave packages. The signal processing methods being used include the wavelet denoising, the cross correlation, and Hilbert transform. Though hardware device can provide averaging function to eliminate the noise coming from the signal collection process, wavelet denoising is included to ensure better signal quality for the application in real severe environment. For better recognition of time of flight, cross correlation method is used. Hilbert transform is applied to the signals after cross correlation in order to extract the envelope of the signals. Signal processing and EUSR are both implemented by developing a graphical user-friendly interface program in LabView. We conclude with a description of our vision for applying EUSR signal analysis to structural health monitoring and embedded nondestructive evaluation. To this end, we envisage an automatic damage detection application utilizing embedded PWAS, EUSR, and advanced signal processing.

Global health governance: commission on social determinants of health and the imperative for change.

PubMed

Bell, Ruth; Taylor, Sebastian; Marmot, Michael

2010-01-01

In May 2009 the World Health Assembly passed a resolution on reducing health inequities through action on the social determinants of health, based on the work of the global Commission on Social Determinants of Health, 2005-2008. The Commission's genesis and findings raise some important questions for global health governance. We draw out some of the essential elements, themes, and mechanisms that shaped the Commission. We start by examining the evolving nature of global health and the Commission's foundational inspiration--the universal pattern of health inequity and the imperative, driven by a sense of social justice, to make better and more equal health a global goal. We look at how the Commission was established, how it was structured internally, and how it developed external relationships--with the World Health Organization, with global networks of academics and practitioners, with country governments eager to spearhead action on health equity, and with civil society. We outline the Commission's recommendations as they relate to the architecture of global health governance. Finally, we look at how the Commission is catalyzing a movement to bring social determinants of health to the forefront of international and national policy discourse. © 2010 American Society of Law, Medicine & Ethics, Inc.

A computational proposal for designing structured RNA pools for in vitro selection of RNAs.

PubMed

Kim, Namhee; Gan, Hin Hark; Schlick, Tamar

2007-04-01

Although in vitro selection technology is a versatile experimental tool for discovering novel synthetic RNA molecules, finding complex RNA molecules is difficult because most RNAs identified from random sequence pools are simple motifs, consistent with recent computational analysis of such sequence pools. Thus, enriching in vitro selection pools with complex structures could increase the probability of discovering novel RNAs. Here we develop an approach for engineering sequence pools that links RNA sequence space regions with corresponding structural distributions via a "mixing matrix" approach combined with a graph theory analysis. We define five classes of mixing matrices motivated by covariance mutations in RNA; these constructs define nucleotide transition rates and are applied to chosen starting sequences to yield specific nonrandom pools. We examine the coverage of sequence space as a function of the mixing matrix and starting sequence via clustering analysis. We show that, in contrast to random sequences, which are associated only with a local region of sequence space, our designed pools, including a structured pool for GTP aptamers, can target specific motifs. It follows that experimental synthesis of designed pools can benefit from using optimized starting sequences, mixing matrices, and pool fractions associated with each of our constructed pools as a guide. Automation of our approach could provide practical tools for pool design applications for in vitro selection of RNAs and related problems.

Uncovering the influence of social skills and psychosociological factors on pain sensitivity using structural equation modeling.

PubMed

Tanaka, Yoichi; Nishi, Yuki; Nishi, Yuki; Osumi, Michihiro; Morioka, Shu

2017-01-01

Pain is a subjective emotional experience that is influenced by psychosociological factors such as social skills, which are defined as problem-solving abilities in social interactions. This study aimed to reveal the relationships among pain, social skills, and other psychosociological factors by using structural equation modeling. A total of 101 healthy volunteers (41 men and 60 women; mean age: 36.6±12.7 years) participated in this study. To evoke participants' sense of inner pain, we showed them images of painful scenes on a PC screen and asked them to evaluate the pain intensity by using the visual analog scale (VAS). We examined the correlation between social skills and VAS, constructed a hypothetical model based on results from previous studies and the current correlational analysis results, and verified the model's fit using structural equation modeling. We found significant positive correlations between VAS and total social skills values, as well as between VAS and the "start of relationships" subscales. Structural equation modeling revealed that the values for "start of relationships" had a direct effect on VAS values (path coefficient =0.32, p <0.01). In addition, the "start of relationships" had both a direct and an indirect effect on psychological factors via social support. The results indicated that extroverted people are more sensitive to inner pain and tend to get more social support and maintain a better psychological condition.

Molecular modeling of class I and II alleles of the major histocompatibility complex in Salmo salar.

PubMed

Cárdenas, Constanza; Bidon-Chanal, Axel; Conejeros, Pablo; Arenas, Gloria; Marshall, Sergio; Luque, F Javier

2010-12-01

Knowledge of the 3D structure of the binding groove of major histocompatibility (MHC) molecules, which play a central role in the immune response, is crucial to shed light into the details of peptide recognition and polymorphism. This work reports molecular modeling studies aimed at providing 3D models for two class I and two class II MHC alleles from Salmo salar (Sasa), as the lack of experimental structures of fish MHC molecules represents a serious limitation to understand the specific preferences for peptide binding. The reliability of the structural models built up using bioinformatic tools was explored by means of molecular dynamics simulations of their complexes with representative peptides, and the energetics of the MHC-peptide interaction was determined by combining molecular mechanics interaction energies and implicit continuum solvation calculations. The structural models revealed the occurrence of notable differences in the nature of residues at specific positions in the binding groove not only between human and Sasa MHC proteins, but also between different Sasa alleles. Those differences lead to distinct trends in the structural features that mediate the binding of peptides to both class I and II MHC molecules, which are qualitatively reflected in the relative binding affinities. Overall, the structural models presented here are a valuable starting point to explore the interactions between MHC receptors and pathogen-specific interactions and to design vaccines against viral pathogens.

A scoring function based on solvation thermodynamics for protein structure prediction

PubMed Central

Du, Shiqiao; Harano, Yuichi; Kinoshita, Masahiro; Sakurai, Minoru

2012-01-01

We predict protein structure using our recently developed free energy function for describing protein stability, which is focused on solvation thermodynamics. The function is combined with the current most reliable sampling methods, i.e., fragment assembly (FA) and comparative modeling (CM). The prediction is tested using 11 small proteins for which high-resolution crystal structures are available. For 8 of these proteins, sequence similarities are found in the database, and the prediction is performed with CM. Fairly accurate models with average Cα root mean square deviation (RMSD) ∼ 2.0 Å are successfully obtained for all cases. For the rest of the target proteins, we perform the prediction following FA protocols. For 2 cases, we obtain predicted models with an RMSD ∼ 3.0 Å as the best-scored structures. For the other case, the RMSD remains larger than 7 Å. For all the 11 target proteins, our scoring function identifies the experimentally determined native structure as the best structure. Starting from the predicted structure, replica exchange molecular dynamics is performed to further refine the structures. However, we are unable to improve its RMSD toward the experimental structure. The exhaustive sampling by coarse-grained normal mode analysis around the native structures reveals that our function has a linear correlation with RMSDs < 3.0 Å. These results suggest that the function is quite reliable for the protein structure prediction while the sampling method remains one of the major limiting factors in it. The aspects through which the methodology could further be improved are discussed. PMID:27493529

Attitudes of Suburban Chicago Teachers Toward Applied Biological and Agricultural Occupations Programs.

ERIC Educational Resources Information Center

Thomas, Hollie B.; Jackson, Franklin D. R.

The attitudes of teachers in a metropolitan area toward starting programs in applied biological and agricultural occupations and other vocational areas were studied in order to establish a base line of attitudes with which program implementation must start. Specific objectives were to: (1) determine the attitude of teachers toward offering such…

Visually Disabled Athletes' Reasons of Starting Sport and Their Expectations in Turkey

ERIC Educational Resources Information Center

Gürkan, Alper Cenk

2016-01-01

The purpose of this study is to determine visually disabled athletes' reasons of starting sport, and their expectations from sport in Turkey. Totally 100 athletes with visual disability in Turkey (26 individual sport, 74 team sports) participated in the research. Athletes with visual disability answered the questionnaire which was prepared by…

Performance of the CareStart Glucose-6-Phosphate Dehydrogenase (G6PD) Rapid Diagnostic Test in Gressier, Haiti

PubMed Central

von Fricken, Michael E.; Weppelmann, Thomas A.; Eaton, Will T.; Masse, Roseline; Beau de Rochars, Madsen V. E.; Okech, Bernard A.

2014-01-01

Administering primaquine (PQ) to treat malaria patients with glucose-6-phosphate dehydrogenase (G6PD) deficiency can pose a serious risk of drug-induced hemolysis (DIH). New easy to use point-of-care rapid diagnostic tests are being developed as an alternative to labor-intensive spectrophotometric methods, but they require field testing before they can be used at scale. This study screened 456 participants in Gressier, Haiti using the Access Bio CareStart qualitative G6PD rapid detection test compared with the laboratory-based Trinity Biotech quantitative spectrophotometric assay. Findings suggest that the CareStart test was 90% sensitive for detecting individuals with severe deficiency and 84.8% sensitive for detecting individuals with moderate and severe deficiency compared with the Trinity Biotech assay. A high negative predictive value of 98.2% indicates excellent performance in determining those patients able to take PQ safely. The CareStart G6PD test holds much value for screening malaria patients to determine eligibility for PQ therapy. PMID:24778197

Performance of the CareStart glucose-6-phosphate dehydrogenase (G6PD) rapid diagnostic test in Gressier, Haiti.

PubMed

von Fricken, Michael E; Weppelmann, Thomas A; Eaton, Will T; Masse, Roseline; Beau de Rochars, Madsen V E; Okech, Bernard A

2014-07-01

Administering primaquine (PQ) to treat malaria patients with glucose-6-phosphate dehydrogenase (G6PD) deficiency can pose a serious risk of drug-induced hemolysis (DIH). New easy to use point-of-care rapid diagnostic tests are being developed as an alternative to labor-intensive spectrophotometric methods, but they require field testing before they can be used at scale. This study screened 456 participants in Gressier, Haiti using the Access Bio CareStart qualitative G6PD rapid detection test compared with the laboratory-based Trinity Biotech quantitative spectrophotometric assay. Findings suggest that the CareStart test was 90% sensitive for detecting individuals with severe deficiency and 84.8% sensitive for detecting individuals with moderate and severe deficiency compared with the Trinity Biotech assay. A high negative predictive value of 98.2% indicates excellent performance in determining those patients able to take PQ safely. The CareStart G6PD test holds much value for screening malaria patients to determine eligibility for PQ therapy. © The American Society of Tropical Medicine and Hygiene.

Textile-reinforced concrete using composite binder based on new types of mineral raw materials

NASA Astrophysics Data System (ADS)

Lesovik, V. S.; Glagolev, E. S.; Popov, D. Y.; Lesovik, G. A.; Ageeva, M. S.

2018-03-01

To determine the level of development of science, it is necessary to start with a particular stage in the development of society. At present, the purpose of building materials science is to create composites, which ensure safety of buildings and structures, including their protection against certain natural and man-made impacts. A new stage in construction materials science envisages the development of a technology for creating composites comfortable for a particular person. To implement this, a new paradigm for designing and synthesizing building materials with a new raw material base is needed. The optimization of the “human-material-habitat” system is a complex task, for the solution of which transdisciplinary approaches are required.

Plasmon Mapping in Au@Ag Nanocube Assemblies

PubMed Central

2014-01-01

Surface plasmon modes in metallic nanostructures largely determine their optoelectronic properties. Such plasmon modes can be manipulated by changing the morphology of the nanoparticles or by bringing plasmonic nanoparticle building blocks close to each other within organized assemblies. We report the EELS mapping of such plasmon modes in pure Ag nanocubes, Au@Ag core–shell nanocubes, and arrays of Au@Ag nanocubes. We show that these arrays enable the creation of interesting plasmonic structures starting from elementary building blocks. Special attention will be dedicated to the plasmon modes in a triangular array formed by three nanocubes. Because of hybridization, a combination of such nanotriangles is shown to provide an antenna effect, resulting in strong electrical field enhancement at the narrow gap between the nanotriangles. PMID:25067991

Health economics and outcomes research within drug development: challenges and opportunities for reimbursement and market access within biopharma research.

PubMed

van Nooten, Floortje; Holmstrom, Stefan; Green, Julia; Wiklund, Ingela; Odeyemi, Isaac A O; Wilcox, Teresa K

2012-06-01

Healthcare decision makers who determine funding for new medical technologies depend on manufacturers to provide evidence of the technology's efficacy, safety and cost-effectiveness. Constrained budgets and increasing reliance on formal health technology assessment (HTA) have created an abundance of external hurdles that manufacturers must navigate to ensure successful product commercialization. These demands have pushed pharmaceutical companies to adjust their internal structures to coordinate generation of appropriate evidence. In this article we summarize internal and external opportunities for manufacturers to establish a foundation of evidence for successful market access, starting in Phase I of development and continuing throughout the post-approval product lifecycle. Copyright © 2012 Elsevier Ltd. All rights reserved.

Monitoring start of season in Alaska with GLOBE, AVHRR, and MODIS data

NASA Astrophysics Data System (ADS)

Robin, Jessica; Dubayah, Ralph; Sparrow, Elena; Levine, Elissa

2008-03-01

This work evaluates whether continuity between Advanced Very High Resolution Radiometer (AVHRR) and Moderate Resolution Imaging Spectroradiometer (MODIS) normalized difference vegetation index (NDVI) is achievable for monitoring phenological changes in Alaska. This work also evaluates whether NDVI can detect changes in start of the growing season (SOS) in this region. Six quadratic regression models with NDVI as a function of accumulated growing degree days (AGDD) were developed from 2001 through 2004 AVHRR and MODIS NDVI data sets for urban, mixed, and forested land covers. Model parameters determined NDVI values for start of the observational period as well as peak and length of the growing season. NDVI values for start of the growing season were determined from the model equations and field observations of SOS made by GLOBE students and researchers at University of Alaska Fairbanks. AGDD was computed from daily air temperature. AVHRR and MODIS models were significantly different from one another with differences in the start of the observational season as well as start, peak, and length of the growing season. Furthermore, AGDD for SOS was significantly lower during the 1990s than the 1980s. NDVI values at SOS did not detect this change. There are limitations with using NDVI to monitor phenological changes in these regions because of snow, the large extent of conifers, and clouds, which restrict the composite period. In addition, differing processing and spectral characteristics restrict continuity between AVHRR and MODIS NDVI data sets.

Using Dynamic Risk and Protective Factors to Predict Inpatient Aggression: Reliability and Validity of START Assessments

ERIC Educational Resources Information Center

Desmarais, Sarah L.; Nicholls, Tonia L.; Wilson, Catherine M.; Brink, Johann

2012-01-01

The Short-Term Assessment of Risk and Treatability (START; C. D. Webster, M. L. Martin, J. Brink, T. L. Nicholls, & S. L. Desmarais, 2009; C. D. Webster, M. L. Martin, J. Brink, T. L. Nicholls, & C. Middleton, 2004) is a relatively new structured professional judgment guide for the assessment and management of short-term risks associated…

A multicentre randomized controlled trial of an empowerment-inspired intervention for adolescents starting continuous subcutaneous insulin infusion--a study protocol.

PubMed

Brorsson, Anna Lena; Leksell, Janeth; Viklund, Gunnel; Lindholm Olinder, Anna

2013-12-20

Continuous subcutaneous insulin infusion (CSII) treatment among children with type 1 diabetes is increasing in Sweden. However, studies evaluating glycaemic control in children using CSII show inconsistent results. The distribution of responsibility for diabetes self-management between children and parents is often unclear and needs clarification. There is much published support for continued parental involvement and shared diabetes management during adolescence. Guided Self-Determination (GSD) is an empowerment-based, person-centred, reflection and problem solving method intended to guide the patient to become self-sufficient and develop life skills for managing difficulties in diabetes self-management. This method has been adapted for adolescents and parents as Guided Self-Determination-Young (GSD-Y). This study aims to evaluate the effect of an intervention with GSD-Y in groups of adolescents starting on insulin pumps and their parents on diabetes-related family conflicts, perceived health and quality of life (QoL), and metabolic control. Here, we describe the protocol and plans for study enrollment. This study is designed as a randomized, controlled, prospective, multicentre study. Eighty patients between 12-18 years of age who are planning to start CSII will be included. All adolescents and their parents will receive standard insulin pump training. The education intervention will be conducted when CSII is to be started and at four appointments in the first 4 months after starting CSII. The primary outcome is haemoglobin A1c levels. Secondary outcomes are perceived health and QoL, frequency of blood glucose self-monitoring and bolus doses, and usage of carbohydrate counting. The following instruments will be used: Disabkids, 'Check your health', the Diabetes Family Conflict Scale and the Swedish Diabetes Empowerment Scale. Outcomes will be evaluated within and between groups by comparing data at baseline, and at 6 and 12 months after starting treatment. In this study, we will assess the effect of starting an CSII together with the model of GSD to determine whether this approach leads to retention of improved glycaemic control, QoL, responsibility distribution and reduced diabetes-related conflicts in the family.

The Building Blocks of Materials: Gathering Knowledge at the Molecular Level

NASA Technical Reports Server (NTRS)

2003-01-01

Two start-up positions were created within SD46 to pursue developments in the rapidly expanding areas of biomineralization and nano-technology. As envisioned by Dr. Sandor Lehoczy, the new laboratories to be developed must have the capacity to investigate not only processes associated with the self-assembly of molecules but also the examination of self-assembled structures. For these purposes, laboratories capable of performing the intended function, particularly light scattering spectroscopy and atomic force microscopy were created. What follows then are recent advances arising from the development of these new laboratories. With the implementation of the Atomic Force Microscopy Facility, examples of investigations that determine a correlation between the molecular structure of materials and their macroscopic physical properties are provided. In addition, examples of investigations with particular emphasis on the physical properties of protein crystals, at the molecular level, and subsequent macroscopic characteristics are as provided. Finally, progress in fabrication of technology at the nano-scale levels at the developmental stage is also presented.

Generalized probability theories: what determines the structure of quantum theory?

NASA Astrophysics Data System (ADS)

Janotta, Peter; Hinrichsen, Haye

2014-08-01

The framework of generalized probabilistic theories is a powerful tool for studying the foundations of quantum physics. It provides the basis for a variety of recent findings that significantly improve our understanding of the rich physical structure of quantum theory. This review paper tries to present the framework and recent results to a broader readership in an accessible manner. To achieve this, we follow a constructive approach. Starting from a few basic physically motivated assumptions we show how a given set of observations can be manifested in an operational theory. Furthermore, we characterize consistency conditions limiting the range of possible extensions. In this framework classical and quantum theory appear as special cases, and the aim is to understand what distinguishes quantum mechanics as the fundamental theory realized in nature. It turns out that non-classical features of single systems can equivalently result from higher-dimensional classical theories that have been restricted. Entanglement and non-locality, however, are shown to be genuine non-classical features.

OCT Amplitude and Speckle Statistics of Discrete Random Media.

PubMed

Almasian, Mitra; van Leeuwen, Ton G; Faber, Dirk J

2017-11-01

Speckle, amplitude fluctuations in optical coherence tomography (OCT) images, contains information on sub-resolution structural properties of the imaged sample. Speckle statistics could therefore be utilized in the characterization of biological tissues. However, a rigorous theoretical framework relating OCT speckle statistics to structural tissue properties has yet to be developed. As a first step, we present a theoretical description of OCT speckle, relating the OCT amplitude variance to size and organization for samples of discrete random media (DRM). Starting the calculations from the size and organization of the scattering particles, we analytically find expressions for the OCT amplitude mean, amplitude variance, the backscattering coefficient and the scattering coefficient. We assume fully developed speckle and verify the validity of this assumption by experiments on controlled samples of silica microspheres suspended in water. We show that the OCT amplitude variance is sensitive to sub-resolution changes in size and organization of the scattering particles. Experimentally determined and theoretically calculated optical properties are compared and in good agreement.

A simple and efficient alternative to implementing systematic random sampling in stereological designs without a motorized microscope stage.

PubMed

Melvin, Neal R; Poda, Daniel; Sutherland, Robert J

2007-10-01

When properly applied, stereology is a very robust and efficient method to quantify a variety of parameters from biological material. A common sampling strategy in stereology is systematic random sampling, which involves choosing a random sampling [corrected] start point outside the structure of interest, and sampling relevant objects at [corrected] sites that are placed at pre-determined, equidistant intervals. This has proven to be a very efficient sampling strategy, and is used widely in stereological designs. At the microscopic level, this is most often achieved through the use of a motorized stage that facilitates the systematic random stepping across the structure of interest. Here, we report a simple, precise and cost-effective software-based alternative to accomplishing systematic random sampling under the microscope. We believe that this approach will facilitate the use of stereological designs that employ systematic random sampling in laboratories that lack the resources to acquire costly, fully automated systems.

Bathymetric, Velocity, Streamflow, and Dissolved Oxygen Data on the Pee Dee River near Bostick Boat Landing, Florence County, South Carolina, May-August 2007

USGS Publications Warehouse

Shelton, John M.

2009-01-01

Santee Cooper is planning to construct an electricity generating station in southeastern Florence County near the Kingsburg community. As part of this project, a water-intake structure will be constructed on the Pee Dee River near the Bostick Boat Landing, which is located east of the intersection of State secondary roads S-21-57 and S-21-66. Velocity, bathymetric, and dissolved oxygen data are needed to help determine the location for the water-intake structure. The U.S. Geological Survey (USGS), in cooperation with Santee Cooper, collected these data at three different flow regimes during the period of May through August 2007. Data were collected along 15 transects located at 50-foot intervals starting 400 feet upstream from the boat landing and continuing to 300 feet downstream from the boat landing. All data were geographically referenced using a differentially corrected global positioning system (GPS).

Determination of Trophic Structure in Selected Freshwater Ecosystems by using Stable Isotope Analysis

PubMed Central

Zainordin, ‘Amila Faqhira; Ab Hamid, Suhaila

2017-01-01

Stable isotope analysis has been used extensively to establish trophic relationships in many ecosystems. Present study utilised stable isotope signatures of carbon and nitrogen to identify trophic structure of aquatic food web in river and rice field ecosystems in Perak, northern peninsular Malaysia. The mean δ13C values of all producers ranged from −35.29 ± 0.21 to −26.00 ± 0.050‰. The greatest δ15N values noted was in zenarchopterid fish with 9.68 ± 0.020‰. The δ15N values of aquatic insects ranged between 2.59 ± 0.107 in Elmidae (Coleoptera) and 8.11 ± 0.022‰ in Nepidae (Hemiptera). Correspondingly, with all the δ13C and δ15N values recorded, it can be deduced that there are four trophic levels existed in the freshwater ecosystems which started with the producer (plants), followed by primary consumer (aquatic insects and non-predatory fish), secondary consumer (invertebrate predators) and lastly tertiary consumer (vertebrate predators). PMID:28890758

Structurally stable, thin silicon solar cells

NASA Technical Reports Server (NTRS)

Arndt, R. A.; Meulenberg, A.

1984-01-01

A fabrication process for structurally stable thin solar cell wafers that produce good power output after irradiation is described. The fabrication process is as follows. A 6 mil, circular wafer is oxidized on both sides. One side is then patterned with a rectangular array of holes in the oxide that are nominally 75 mils square and separated by 2 mil spacings. Wells are then etched into the silicon with KOH to a depth of 4 mils, leaving a 2 mil, unetched thickness. Two areas on the surface are left unetched to provide pads for bonding or testing. All oxide is then removed and the rest of the processing is normal; the unetched face is used as the illuminated face. When all other processing is complete, a 2 X 2 cm cell is sawed from the starting wafer leaving a border that is approximately 10 mils wide. The effective thickness, determined by weighing an unmetallized sample, of such a cell is about 2.4 mil.

Prediction of heart disease using apache spark analysing decision trees and gradient boosting algorithm

NASA Astrophysics Data System (ADS)

Chugh, Saryu; Arivu Selvan, K.; Nadesh, RK

2017-11-01

Numerous destructive things influence the working arrangement of human body as hypertension, smoking, obesity, inappropriate medication taking which causes many contrasting diseases as diabetes, thyroid, strokes and coronary diseases. The impermanence and horribleness of the environment situation is also the reason for the coronary disease. The structure of Apache start relies on the evolution which requires gathering of the data. To break down the significance of use programming focused on data structure the Apache stop ought to be utilized and it gives various central focuses as it is fast in light as it uses memory worked in preparing. Apache Spark continues running on dispersed environment and chops down the data in bunches giving a high profitability rate. Utilizing mining procedure as a part of the determination of coronary disease has been exhaustively examined indicating worthy levels of precision. Decision trees, Neural Network, Gradient Boosting Algorithm are the various apache spark proficiencies which help in collecting the information.

The microstructural evolution, crystallography, and thermal processing of ultrahigh carbon Fe-1.85 pct C melt-spun ribbon

NASA Technical Reports Server (NTRS)

Spanos, G.; Ayers, J. D.; Vold, C. L.; Locci, I. E.

1993-01-01

A study is presented to determine if fine microstructures could be achieved using rapid solidification to produce a fine-grained fully austenitic starting structure and then using thermal processing cycles to produce an even finer ferrite-cementite structure. The evolution, mechanisms of grain refinement, and crystallography of the resultant microstructures were examined by TEM. A thermal processing cycle consisted of quenching the ribbon in liquid nitrogen, tempering at 600 C for 10 sec, 'upquenching' to 750 C for 10 sec, and subsequently quenching again in liquid nitrogen. The heat-treatment resulted in martensite grains with sizes of about 1 micron or less in both length and thickness and cementite particles of 0.4 micron or less. It is concluded that these microstructures could be used for producing fine-grained ultrahigh carbon steels of very high strength without the brittleness associated with the formation of coarse carbide particles of the loss of strength due to graphite formation.

Lie-Hamilton systems on the plane: Properties, classification and applications

NASA Astrophysics Data System (ADS)

Ballesteros, A.; Blasco, A.; Herranz, F. J.; de Lucas, J.; Sardón, C.

2015-04-01

We study Lie-Hamilton systems on the plane, i.e. systems of first-order differential equations describing the integral curves of a t-dependent vector field taking values in a finite-dimensional real Lie algebra of planar Hamiltonian vector fields with respect to a Poisson structure. We start with the local classification of finite-dimensional real Lie algebras of vector fields on the plane obtained in González-López, Kamran, and Olver (1992) [23] and we interpret their results as a local classification of Lie systems. By determining which of these real Lie algebras consist of Hamiltonian vector fields relative to a Poisson structure, we provide the complete local classification of Lie-Hamilton systems on the plane. We present and study through our results new Lie-Hamilton systems of interest which are used to investigate relevant non-autonomous differential equations, e.g. we get explicit local diffeomorphisms between such systems. We also analyse biomathematical models, the Milne-Pinney equations, second-order Kummer-Schwarz equations, complex Riccati equations and Buchdahl equations.

The normative structure of mathematization in systematic biology.

PubMed

Sterner, Beckett; Lidgard, Scott

2014-06-01

We argue that the mathematization of science should be understood as a normative activity of advocating for a particular methodology with its own criteria for evaluating good research. As a case study, we examine the mathematization of taxonomic classification in systematic biology. We show how mathematization is a normative activity by contrasting its distinctive features in numerical taxonomy in the 1960s with an earlier reform advocated by Ernst Mayr starting in the 1940s. Both Mayr and the numerical taxonomists sought to formalize the work of classification, but Mayr introduced a qualitative formalism based on human judgment for determining the taxonomic rank of populations, while the numerical taxonomists introduced a quantitative formalism based on automated procedures for computing classifications. The key contrast between Mayr and the numerical taxonomists is how they conceptualized the temporal structure of the workflow of classification, specifically where they allowed meta-level discourse about difficulties in producing the classification. Copyright © 2014. Published by Elsevier Ltd.

Transcriptome analysis of thermophilic methylotrophic Bacillus methanolicus MGA3 using RNA-sequencing provides detailed insights into its previously uncharted transcriptional landscape.

PubMed

Irla, Marta; Neshat, Armin; Brautaset, Trygve; Rückert, Christian; Kalinowski, Jörn; Wendisch, Volker F

2015-02-14

Bacillus methanolicus MGA3 is a thermophilic, facultative ribulose monophosphate (RuMP) cycle methylotroph. Together with its ability to produce high yields of amino acids, the relevance of this microorganism as a promising candidate for biotechnological applications is evident. The B. methanolicus MGA3 genome consists of a 3,337,035 nucleotides (nt) circular chromosome, the 19,174 nt plasmid pBM19 and the 68,999 nt plasmid pBM69. 3,218 protein-coding regions were annotated on the chromosome, 22 on pBM19 and 82 on pBM69. In the present study, the RNA-seq approach was used to comprehensively investigate the transcriptome of B. methanolicus MGA3 in order to improve the genome annotation, identify novel transcripts, analyze conserved sequence motifs involved in gene expression and reveal operon structures. For this aim, two different cDNA library preparation methods were applied: one which allows characterization of the whole transcriptome and another which includes enrichment of primary transcript 5'-ends. Analysis of the primary transcriptome data enabled the detection of 2,167 putative transcription start sites (TSSs) which were categorized into 1,642 TSSs located in the upstream region (5'-UTR) of known protein-coding genes and 525 TSSs of novel antisense, intragenic, or intergenic transcripts. Firstly, 14 wrongly annotated translation start sites (TLSs) were corrected based on primary transcriptome data. Further investigation of the identified 5'-UTRs resulted in the detailed characterization of their length distribution and the detection of 75 hitherto unknown cis-regulatory RNA elements. Moreover, the exact TSSs positions were utilized to define conserved sequence motifs for translation start sites, ribosome binding sites and promoters in B. methanolicus MGA3. Based on the whole transcriptome data set, novel transcripts, operon structures and mRNA abundances were determined. The analysis of the operon structures revealed that almost half of the genes are transcribed monocistronically (940), whereas 1,164 genes are organized in 381 operons. Several of the genes related to methylotrophy had highly abundant transcripts. The extensive insights into the transcriptional landscape of B. methanolicus MGA3, gained in this study, represent a valuable foundation for further comparative quantitative transcriptome analyses and possibly also for the development of molecular biology tools which at present are very limited for this organism.

Effect of Starting As-cast Structure on the Microstructure-Texture Evolution During Subsequent Processing and Finally Ridging Behavior of Ferritic Stainless Steel

NASA Astrophysics Data System (ADS)

Modak, Pranabananda; Patra, Sudipta; Mitra, Rahul; Chakrabarti, Debalay

2018-03-01

Effect of the initial as-cast structure on the microstructure-texture evolution during thermomechanical processing of 409L grade ferritic stainless steel was studied. Samples from the regions of cast slab having `columnar,' `equiaxed,' and a mixture of `columnar' and `equiaxed' grains were subjected to two different processing schedules: one with intermediate hot-band annealing before cold-rolling followed by final annealing, and another without any hot-band annealing. EBSD study reveals that large columnar crystals with cube orientation are very difficult to deform and recrystallize uniformly. Resultant variations in ferrite grain structure and retention of cube-textured band in cold-rolled and annealed sheet contribute to ridging behavior during stretch forming. Initial equiaxed grain structure is certainly beneficial to reduce or even eliminate ridging defect by producing uniform ferrite grain structure, free from any texture banding. Application of hot-band annealing treatment is also advantageous as it can maximize the evolution of beneficial gamma-fiber texture and eliminate the ridging defect in case of completely `equiaxed' starting structure. Such treatment reduces the severity of ridging even if the initial structure contains typically mixed `columnar-equiaxed' grains.

Effect of Starting As-cast Structure on the Microstructure-Texture Evolution During Subsequent Processing and Finally Ridging Behavior of Ferritic Stainless Steel

NASA Astrophysics Data System (ADS)

Modak, Pranabananda; Patra, Sudipta; Mitra, Rahul; Chakrabarti, Debalay

2018-06-01

Effect of the initial as-cast structure on the microstructure-texture evolution during thermomechanical processing of 409L grade ferritic stainless steel was studied. Samples from the regions of cast slab having `columnar,' `equiaxed,' and a mixture of `columnar' and `equiaxed' grains were subjected to two different processing schedules: one with intermediate hot-band annealing before cold-rolling followed by final annealing, and another without any hot-band annealing. EBSD study reveals that large columnar crystals with cube orientation are very difficult to deform and recrystallize uniformly. Resultant variations in ferrite grain structure and retention of cube-textured band in cold-rolled and annealed sheet contribute to ridging behavior during stretch forming. Initial equiaxed grain structure is certainly beneficial to reduce or even eliminate ridging defect by producing uniform ferrite grain structure, free from any texture banding. Application of hot-band annealing treatment is also advantageous as it can maximize the evolution of beneficial gamma-fiber texture and eliminate the ridging defect in case of completely `equiaxed' starting structure. Such treatment reduces the severity of ridging even if the initial structure contains typically mixed `columnar-equiaxed' grains.

Starting of rocket engine at conditions of simulated altitude using crude monoethylaniline and other fuels with mixed acid

NASA Technical Reports Server (NTRS)

Ladanyi, Dezso J; Sloop, John L; Humphrey, Jack C; Morrell, Gerald

1950-01-01

Experiments were conducted at sea level and pressure altitude of about 55,000 feet at various temperatures to determine starting characteristics of a commercial rocket engine using crude monoethylaniline and other fuels with mixed acid. With crude monoethylaniline, ignition difficulties were encountered at temperatures below about 20 degrees F. With mixed butyl mercaptans, water-white turpentine, and x-pinene, no starting difficulties were experienced at temperatures as low as minus 74 degrees F. Turpentine and x-pinene, however, sometimes left deposits on the injector face. With blends containing furfuryl alcohol and with other blends, difficulties were experienced either from appreciable deposits or from starting.

Understanding protein evolution: from protein physics to Darwinian selection.

PubMed

Zeldovich, Konstantin B; Shakhnovich, Eugene I

2008-01-01

Efforts in whole-genome sequencing and structural proteomics start to provide a global view of the protein universe, the set of existing protein structures and sequences. However, approaches based on the selection of individual sequences have not been entirely successful at the quantitative description of the distribution of structures and sequences in the protein universe because evolutionary pressure acts on the entire organism, rather than on a particular molecule. In parallel to this line of study, studies in population genetics and phenomenological molecular evolution established a mathematical framework to describe the changes in genome sequences in populations of organisms over time. Here, we review both microscopic (physics-based) and macroscopic (organism-level) models of protein-sequence evolution and demonstrate that bridging the two scales provides the most complete description of the protein universe starting from clearly defined, testable, and physiologically relevant assumptions.

Protein-protein structure prediction by scoring molecular dynamics trajectories of putative poses.

PubMed

Sarti, Edoardo; Gladich, Ivan; Zamuner, Stefano; Correia, Bruno E; Laio, Alessandro

2016-09-01

The prediction of protein-protein interactions and their structural configuration remains a largely unsolved problem. Most of the algorithms aimed at finding the native conformation of a protein complex starting from the structure of its monomers are based on searching the structure corresponding to the global minimum of a suitable scoring function. However, protein complexes are often highly flexible, with mobile side chains and transient contacts due to thermal fluctuations. Flexibility can be neglected if one aims at finding quickly the approximate structure of the native complex, but may play a role in structure refinement, and in discriminating solutions characterized by similar scores. We here benchmark the capability of some state-of-the-art scoring functions (BACH-SixthSense, PIE/PISA and Rosetta) in discriminating finite-temperature ensembles of structures corresponding to the native state and to non-native configurations. We produce the ensembles by running thousands of molecular dynamics simulations in explicit solvent starting from poses generated by rigid docking and optimized in vacuum. We find that while Rosetta outperformed the other two scoring functions in scoring the structures in vacuum, BACH-SixthSense and PIE/PISA perform better in distinguishing near-native ensembles of structures generated by molecular dynamics in explicit solvent. Proteins 2016; 84:1312-1320. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Assessing the impact of a targeted plyometric training on changes in selected kinematic parameters of the swimming start.

PubMed

Rejman, Marek; Bilewski, Marek; Szczepan, Stefan; Klarowicz, Andrzej; Rudnik, Daria; Maćkała, Krzysztof

2017-01-01

The aim of this study was to analyse changes taking place within selected kinematic parameters of the swimming start, after completing a six-week plyometric training, assuming that the take-off power training improves its effectiveness. The experiment included nine male swimmers. In the pre-test the swimmers performed three starts focusing on the best performance. Next, a plyometric training programme, adapted from sprint running, was introduced in order to increase a power of the lower extremities. The programme entailed 75 minute sessions conducted twice a week. Afterwards, a post-test was performed, analogous to the pre-test. Spatio-temporal structure data of the swimming start were gathered from video recordings of the swimmer above and under water. Impulses triggered by the plyometric training contributed to a shorter start time (the main measure of start effectiveness) and glide time as well as increasing average take-off, flight and glide velocities including take-off, entry and glide instantaneous velocities. The glide angle decreased. The changes in selected parameters of the swimming start and its confirmed diagnostic values, showed the areas to be susceptible to plyometric training and suggested that applied plyometric training programme aimed at increasing take-off power enhances the effectiveness of the swimming start.

Analysis of key microbial community during the start-up of anaerobic ammonium oxidation process with paddy soil as inoculated sludge.

PubMed

Xu, Xianglong; Liu, Guohua; Wang, Yuanyuan; Zhang, Yuankai; Wang, Hao; Qi, Lu; Wang, Hongchen

2018-02-01

A sequencing batch reactor (SBR)-anaerobic ammonium oxidation (anammox) system was started up with the paddy soil as inoculated sludge. The key microbial community structure in the system along with the enrichment time was investigated by using molecular biology methods (e.g., high-throughput 16S rRNA gene sequencing and quantitative PCR). Meanwhile, the influent and effluent water quality was continuously monitored during the whole start-up stage. The results showed that the microbial diversity decreased as the operation time initially and increased afterwards, and the microbial niches in the system were redistributed. The anammox bacterial community structure in the SBR-anammox system shifted during the enrichment, the most dominant anammox bacteria were CandidatusJettenia. The maximum biomass of anammox bacteria achieved 1.68×10 9 copies/g dry sludge during the enrichment period, and the highest removal rate of TN achieved around 75%. Copyright © 2017. Published by Elsevier B.V.

Determinants with orthogonal polynomial entries

NASA Astrophysics Data System (ADS)

Ismail, Mourad E. H.

2005-06-01

We use moment representations of orthogonal polynomials to evaluate the corresponding Hankel determinants formed by the orthogonal polynomials. We also study the Hankel determinants which start with pn on the top left-hand corner. As examples we evaluate the Hankel determinants whose entries are q-ultraspherical or Al-Salam-Chihara polynomials.

Non-AUG translation: a new start for protein synthesis in eukaryotes

PubMed Central

Kearse, Michael G.; Wilusz, Jeremy E.

2017-01-01

Although it was long thought that eukaryotic translation almost always initiates at an AUG start codon, recent advancements in ribosome footprint mapping have revealed that non-AUG start codons are used at an astonishing frequency. These non-AUG initiation events are not simply errors but instead are used to generate or regulate proteins with key cellular functions; for example, during development or stress. Misregulation of non-AUG initiation events contributes to multiple human diseases, including cancer and neurodegeneration, and modulation of non-AUG usage may represent a novel therapeutic strategy. It is thus becoming increasingly clear that start codon selection is regulated by many trans-acting initiation factors as well as sequence/structural elements within messenger RNAs and that non-AUG translation has a profound impact on cellular states. PMID:28982758

Pilot Implementation and Preliminary Evaluation of START:AV Assessments in Secure Juvenile Correctional Facilities

PubMed Central

Sellers, Brian G; Viljoen, Jodi L.; Cruise, Keith R.; Nicholls, Tonia L.; Dvoskin, Joel A.

2012-01-01

The Short-Term Assessment of Risk and Treatability: Adolescent Version (START:AV) is a new structured professional judgment guide for assessing short-term risks in adolescents. The scheme may be distinguished from other youth risk assessment and treatment planning instruments by its inclusion of 23 dynamic factors that are each rated for both vulnerability and strength. In addition, START:AV is also unique in that it focuses on multiple adverse outcomes—namely, violence, self-harm, suicide, unauthorized leave, substance abuse, self-neglect, victimization, and general offending—over the short-term (i.e., weeks to months) rather than long-term (i.e., years). This paper describes a pilot implementation and preliminary evaluation of START:AV in three secure juvenile correctional facilities in the southern United States. Specifically, we examined the descriptive characteristics and psychometric properties of START:AV assessments completed by 21 case managers on 291 adolescent offenders (250 boys and 41 girls) at the time of admission. Results provide preliminary support for the feasibility of completing START:AV assessments as part of routine practice. Findings also highlight differences in the characteristics of START:AV assessments for boys and girls and differential associations between the eight START:AV risk domains. Though results are promising, further research is needed to establish the reliability and validity of START:AV assessments completed in the field. PMID:23316116

Effects of various presale radiographic findings for yearling Thoroughbreds on 2-year-old racing performance.

PubMed

Preston, Stephanie A; Brown, Murray P; Trumble, Troy N; Chmielewski, Terese L; Zimmel, Dana N; Hernandez, Jorge A

2012-12-01

To determine the effects of various presale radiographic findings for Thoroughbreds sold at a yearling sale on 2-year-old racing performance of those horses. 397 Thoroughbreds. Cohort study. Thoroughbreds offered for sale at a Thoroughbred sales facility in Kentucky were selected via a randomization procedure. Effects of various presale radiographic findings on the following measures of 2-year-old racing performance were determined: having started a race and having placed (ie, finished in first, second, or third place) in a race at least once, total amount of money earned, and amount of money earned per start. Of the 397 horses, 192 (48%) started in at least 1 race during the 2-year-old racing year. The odds of failure to start a race as a 2-year-old were 1.78 times as great for horses with forelimb proximal sesamoid bone osteophytes or enthesophytes as for horses without this finding (95% confidence interval, 1.01 to 3.16). The odds of failure to start a race as a 2-year-old were 2.02 times as great for horses with hind limb proximal phalanx osteochondral fragments as for horses without this finding (95% confidence interval, 0.95 to 4.31), although this result was not significant. Radiographic findings did not have an effect on total amount of money earned, amount of money earned per start, or whether horses placed in a race. Presale radiographic detection of forelimb proximal sesamoid bone osteophytes or enthesophytes or hind limb proximal phalanx osteochondral fragments in yearlings were associated with failure to start a race during the 2-year-old racing year in study horses.

Rectangular Array Model Supporting Students' Spatial Structuring in Learning Multiplication

ERIC Educational Resources Information Center

Shanty, Nenden Octavarulia; Wijaya, Surya

2012-01-01

We examine how rectangular array model can support students' spatial structuring in learning multiplication. To begin, we define what we mean by spatial structuring as the mental operation of constructing an organization or form for an object or set of objects. For that reason, the eggs problem was chosen as the starting point in which the…

Changes in vegetation phenology on the Mongolian Plateau and their climatic determinants.

PubMed

Miao, Lijuan; Müller, Daniel; Cui, Xuefeng; Ma, Meihong

2017-01-01

Climate change affects the timing of phenological events, such as the start, end, and length of the growing season of vegetation. A better understanding of how the phenology responded to climatic determinants is important in order to better anticipate future climate-ecosystem interactions. We examined the changes of three phenological events for the Mongolian Plateau and their climatic determinants. To do so, we derived three phenological metrics from remotely sensed vegetation indices and associated these with climate data for the period of 1982 to 2011. The results suggested that the start of the growing season advanced by 0.10 days yr-1, the end was delayed by 0.11 days yr-1, and the length of the growing season expanded by 6.3 days during the period from 1982 to 2011. The delayed end and extended length of the growing season were observed consistently in grassland, forest, and shrubland, while the earlier start was only observed in grassland. Partial correlation analysis between the phenological events and the climate variables revealed that higher temperature was associated with an earlier start of the growing season, and both temperature and precipitation contributed to the later ending. Overall, our findings suggest that climate change will substantially alter the vegetation phenology in the grasslands of the Mongolian Plateau, and likely also in biomes with similar environmental conditions, such as other semi-arid steppe regions.

A Magic-Angle Spinning NMR Method for the Site-Specific Measurement of Proton Chemical-Shift Anisotropy in Biological and Organic Solids.

PubMed

Hou, Guangjin; Gupta, Rupal; Polenova, Tatyana; Vega, Alexander J

2014-02-01

Proton chemical shifts are a rich probe of structure and hydrogen bonding environments in organic and biological molecules. Until recently, measurements of 1 H chemical shift tensors have been restricted to either solid systems with sparse proton sites or were based on the indirect determination of anisotropic tensor components from cross-relaxation and liquid-crystal experiments. We have introduced an MAS approach that permits site-resolved determination of CSA tensors of protons forming chemical bonds with labeled spin-1/2 nuclei in fully protonated solids with multiple sites, including organic molecules and proteins. This approach, originally introduced for the measurements of chemical shift tensors of amide protons, is based on three RN -symmetry based experiments, from which the principal components of the 1 H CS tensor can be reliably extracted by simultaneous triple fit of the data. In this article, we expand our approach to a much more challenging system involving aliphatic and aromatic protons. We start with a review of the prior work on experimental-NMR and computational-quantum-chemical approaches for the measurements of 1 H chemical shift tensors and for relating these to the electronic structures. We then present our experimental results on U- 13 C, 15 N-labeled histdine demonstrating that 1 H chemical shift tensors can be reliably determined for the 1 H 15 N and 1 H 13 C spin pairs in cationic and neutral forms of histidine. Finally, we demonstrate that the experimental 1 H(C) and 1 H(N) chemical shift tensors are in agreement with Density Functional Theory calculations, therefore establishing the usefulness of our method for characterization of structure and hydrogen bonding environment in organic and biological solids.

Structural analysis, optical and dielectric function of [Ba{sub 0.9}Ca{sub 0.1}](Ti{sub 0.9}Zr{sub 0.1})O{sub 3} nanocrystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Herrera-Pérez, G., E-mail: guillermo.herrera@cimav.edu.mx, E-mail: damasio.morales@cimav.edu.mx; Physics of Materials Department, Centro de Investigación en Materiales Avanzados; Morales, D., E-mail: guillermo.herrera@cimav.edu.mx, E-mail: damasio.morales@cimav.edu.mx

2016-09-07

This work presents the identification of inter-band transitions in the imaginary part of the dielectric function (ε{sub 2}) derived from the Kramers–Kronig analysis for [Ba{sub 0.9}Ca{sub 0.1}](Ti{sub 0.9}Zr{sub 0.1})O{sub 3} (BCZT) nanocrystals synthesized by the modified Pechini method. The analysis started with the chemical identification of the atoms that conform BCZT in the valence loss energy region of a high energy-resolution of electron energy loss spectroscopy. The indirect band energy (E{sub g}) was determined in the dielectric response function. This result is in agreement with the UV-Vis technique, and it obtained an optical band gap of 3.16 eV. The surface andmore » volume plasmon peaks were observed at 13.1 eV and 26.2 eV, respectively. The X-ray diffraction pattern and the Rietveld refinement data of powders heat treated at 700 °C for 1 h suggest a tetragonal structure with a space group (P4 mm) with the average crystal size of 35 nm. The average particle size was determined by transmission electron microscopy.« less

Localization and identification of structural nonlinearities using cascaded optimization and neural networks

NASA Astrophysics Data System (ADS)

Koyuncu, A.; Cigeroglu, E.; Özgüven, H. N.

2017-10-01

In this study, a new approach is proposed for identification of structural nonlinearities by employing cascaded optimization and neural networks. Linear finite element model of the system and frequency response functions measured at arbitrary locations of the system are used in this approach. Using the finite element model, a training data set is created, which appropriately spans the possible nonlinear configurations space of the system. A classification neural network trained on these data sets then localizes and determines the types of all nonlinearities associated with the nonlinear degrees of freedom in the system. A new training data set spanning the parametric space associated with the determined nonlinearities is created to facilitate parametric identification. Utilizing this data set, initially, a feed forward regression neural network is trained, which parametrically identifies the classified nonlinearities. Then, the results obtained are further improved by carrying out an optimization which uses network identified values as starting points. Unlike identification methods available in literature, the proposed approach does not require data collection from the degrees of freedoms where nonlinear elements are attached, and furthermore, it is sufficiently accurate even in the presence of measurement noise. The application of the proposed approach is demonstrated on an example system with nonlinear elements and on a real life experimental setup with a local nonlinearity.

Functional Role of the Front and Back Legs During a Track Start with Special Reference to an Inverted Pendulum Model in College Swimmers.

PubMed

Ikeda, Yusuke; Ichikawa, Hiroshi; Nara, Rio; Baba, Yasuhiro; Shimoyama, Yoshimitsu; Kubo, Yasuyuki

2016-10-01

This study investigated factors that determine the velocity of the center of mass (CM) and flight distance from a track start to devise effective technical and physical training methods. Nine male and 5 female competitive swimmers participated in this study. Kinematics and ground reaction forces of the front and back legs were recorded using a video camera and force plates. The track start was modeled as an inverted pendulum system including a compliant leg, connecting the CM and front edge of the starting block. The increase in the horizontal velocity of the CM immediately after the start signal was closely correlated with the rotational component of the inverted pendulum. This rotational component at hands-off was significantly correlated with the average vertical force of the back plate from the start signal to hands-off (r = .967, P < .001). The flight distance / height was significantly correlated with the average vertical force of the front plate from the back foot-off to front foot-off (r = .783, P < .01). The results indicate that the legs on the starting block in the track start play a different role in the behavior of the inverted pendulum.

User's Manual and Final Report for Hot-SMAC GUI Development

NASA Technical Reports Server (NTRS)

Yarrington, Phil

2001-01-01

A new software package called Higher Order Theory-Structural/Micro Analysis Code (HOT-SMAC) has been developed as an effective alternative to the finite element approach for Functionally Graded Material (FGM) modeling. HOT-SMAC is a self-contained package including pre- and post-processing through an intuitive graphical user interface, along with the well-established Higher Order Theory for Functionally Graded Materials (HOTFGM) thermomechanical analysis engine. This document represents a Getting Started/User's Manual for HOT-SMAC and a final report for its development. First, the features of the software are presented in a simple step-by-step example where a HOT-SMAC model representing a functionally graded material is created, mechanical and thermal boundary conditions are applied, the model is analyzed and results are reviewed. In a second step-by-step example, a HOT-SMAC model of an actively cooled metallic channel with ceramic thermal barrier coating is built and analyzed. HOT-SMAC results from this model are compared to recently published results (NASA/TM-2001-210702) for two grid densities. Finally, a prototype integration of HOTSMAC with the commercially available HyperSizer(R) structural analysis and sizing software is presented. In this integration, local strain results from HyperSizer's structural analysis are fed to a detailed HOT-SMAC model of the flange-to-facesheet bond region of a stiffened panel. HOT-SMAC is then used to determine the peak shear and peel (normal) stresses between the facesheet and bonded flange of the panel and determine the "free edge" effects.

The mechanism of RNA 5' capping with NAD +, NADH and desphospho-CoA

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bird, Jeremy G.; Zhang, Yu; Tian, Yuan

The chemical nature of the 5' end of RNA is a key determinant of RNA stability, processing, localization and translation efficiency and has been proposed to provide a layer of ‘epitranscriptomic’ gene regulation. Recently it has been shown that some bacterial RNA species carry a 5'-end structure reminiscent of the 5' 7-methylguanylate ‘cap’ in eukaryotic RNA. In particular, RNA species containing a 5'-end nicotinamide adenine dinucleotide (NAD+) or 3'-desphospho-coenzyme A (dpCoA) have been identified in both Gram-negative and Gram-positive bacteria. It has been proposed that NAD+, reduced NAD+ (NADH) and dpCoA caps are added to RNA after transcription initiation, inmore » a manner analogous to the addition of 7-methylguanylate caps. Here we show instead that NAD+, NADH and dpCoA are incorporated into RNA during transcription initiation, by serving as non-canonical initiating nucleotides (NCINs) for de novo transcription initiation by cellular RNA polymerase (RNAP). We further show that both bacterial RNAP and eukaryotic RNAP II incorporate NCIN caps, that promoter DNA sequences at and upstream of the transcription start site determine the efficiency of NCIN capping, that NCIN capping occurs in vivo, and that NCIN capping has functional consequences. We report crystal structures of transcription initiation complexes containing NCIN-capped RNA products. Our results define the mechanism and structural basis of NCIN capping, and suggest that NCIN-mediated ‘ab initio capping’ may occur in all organisms.« less

First-principles calculations of the indigo encapsulation and adsorption by MgO nanotubes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sánchez-Ochoa, F., E-mail: fsanchez@ifuap.buap.mx; Cocoletzi, Gregorio H.; Canto, Gabriel I.

2014-06-07

We have performed ab-initio calculations to investigate the structural and electronic properties of (m,m) chiral magnesium oxide nanotubes, (m,m)MgONTs, to explore the encapsulation, inclusion, and adsorption of dyes (organic molecules) such as Indigo (IND). Studies start by determining the structural parameters of the MgO nanotubes with different diameters and the IND. The indigo encapsulation into the MgONT is studied considering four (m,m) chiralities which yield 4 different NT diameters. In the endohedral functionalization, the indigo is within the NT at a tilt angle as in previous theoretical studies of organic molecules inside carbon and boron-nitride nanotubes. Results show that themore » encapsulation is a strong exothermic process with the m = 6 case exhibiting the largest encapsulation energy. It is also explored the indigo adsorption on the NT surface in the parallel and perpendicular configurations. The perpendicular configuration of the IND adsorption on the (8,8)MgONT exhibits the largest energy. The indigo inclusion within the NTs meets a potential barrier when m < 6, however this barrier diminishes as the index increases. Additionally, we have determined the total density of states (DOS), partial DOS, electron charge redistributions, and the highest occupied molecular orbital–lowest unoccupied molecular orbital levels for the NTs with m = 6. Very strong binding energies and electron charge transfer from the IND to NTs is present in the atomic structures.« less

Optimal Analysis of Left Atrial Strain by Speckle Tracking Echocardiography: P-wave versus R-wave Trigger.

PubMed

Hayashi, Shuji; Yamada, Hirotsugu; Bando, Mika; Saijo, Yoshihito; Nishio, Susumu; Hirata, Yukina; Klein, Allan L; Sata, Masataka

2015-08-01

Left atrial (LA) strain analysis using speckle tracking echocardiography is useful for assessing LA function. However, there is no established procedure for this method. Most investigators have determined the electrocardiographic R-wave peak as the starting point for LA strain analysis. To test our hypothesis that P-wave onset should be used as the starting point, we measured LA strain using 2 different starting points and compared the strain values with the corresponding LA volume indices obtained by three-dimensional (3D) echocardiography. We enrolled 78 subjects (61 ± 17 years, 25 males) with and without various cardiac diseases in this study and assessed global longitudinal LA strain by two-dimensional speckle tracking strain echocardiography using EchoPac software. We used either R-wave peak or P-wave onset as the starting point for determining LA strains during the reservoir (Rres, Pres), conduit (Rcon, Pcon), and booster pump (Rpump, Ppump) phases. We determined the maximum, minimum, and preatrial contraction LA volumes, and calculated the LA total, passive, and active emptying fractions using 3D echocardiography. The correlation between Pres and LA total emptying fraction was better than the correlation between Rres and LA total emptying fraction (r = 0.458 vs. 0.308, P = 0.026). Pcon and Ppump exhibited better correlation with the corresponding 3D echocardiographic parameters than Rcon (r = 0.560 vs. 0.479, P = 0.133) and Rpump (r = 0.577 vs. 0.345, P = 0.003), respectively. LA strain in any phase should be analyzed using P-wave onset as the starting point rather than R-wave peak. © 2014, Wiley Periodicals, Inc.

ASHI: An All Sky Heliospheric Imager for Viewing Thomson-Scattered Light

NASA Astrophysics Data System (ADS)

Buffington, A.; Jackson, B. V.; Yu, H. S.; Hick, P. P.; Bisi, M. M.

2017-12-01

We have developed, and are now making a detailed design for an All-Sky Heliospheric Imager (ASHI), to fly on future deep-space missions. ASHI's principal long-term objective is acquisition of a precision photometric map of the inner heliosphere as viewed from deep space. Photometers on the twin Helios spacecraft, the Solar Mass Ejection Imager (SMEI) upon the Coriolis satellite, and the Heliospheric Imagers (HIs) upon the Solar-TErrestrial RElations Observatory (STEREO) twin spacecraft, all indicate an optimum instrument design for visible-light Thomson-scattering observations. This design views a hemisphere of sky starting a few degrees from the Sun. Two imagers can cover almost all of the whole sky. A key photometric specification for ASHI is 0.1% differential photometry: this enables the three dimensional reconstruction of density starting from near the Sun and extending outward. SMEI analyses have demonstrated the success of this technique: when employed by ASHI, this will provide an order of magnitude better resolution in 3-D density over time. We augment this analysis to include velocity, and these imagers deployed in deep space can thus provide high-resolution comparisons both of direct in-situ density and velocity measurements to remote observations of solar wind structures. In practice we find that the 3-D velocity determinations provide the best tomographic timing depiction of heliospheric structures. We discuss the simple concept behind this, and present recent progress in the instrument design, and its expected performance specifications. A preliminary balloon flight of an ASHI prototype is planned to take place next Summer.

Match your sales force structure to your business life cycle.

PubMed

Zoltners, Andris A; Sinha, Prabhakant; Lorimer, Sally E

2006-01-01

Although companies devote considerable time and money to managing their sales forces, few focus much thought on how the structure of the sales force needs to change over the life cycle of a product or a business. However, the organization and goals of a sales operation have to evolve as businesses start up, grow, mature, and decline if a company wants to keep winning the race for customers. Specifically, firms must consider and alter four factors over time: the differing roles that internal salespeople and external selling partners should play, the size of the sales force, its degree of specialization, and how salespeople apportion their efforts among different customers, products, and activities. These variables are critical because they determine how quickly sales forces respond to market opportunities, they influence sales reps' performance, and they affect companies' revenues, costs, and profitability. In this article, the authors use timeseries data and cases to explain how, at each stage, firms can best tackle the relevant issues and get the most out of their sales forces. During start-up, smart companies focus on how big their sales staff should be and on whether they can depend upon selling partners. In the growth phase, they concentrate on getting the sales force's degree of specialization and size right. When businesses hit maturity, companies should better allocate existing resources and hire more general-purpose salespeople. Finally, as organizations go into decline, wise sales leaders reduce sales force size and use partners to keep the business afloat for as long as possible.

STARD4 Membrane Interactions and Sterol Binding

PubMed Central

2016-01-01

The steroidogenic acute regulatory protein-related lipid transfer (START) domain family is defined by a conserved 210-amino acid sequence that folds into an α/β helix-grip structure. Members of this protein family bind a variety of ligands, including cholesterol, phospholipids, sphingolipids, and bile acids, with putative roles in nonvesicular lipid transport, metabolism, and cell signaling. Among the soluble START proteins, STARD4 is expressed in most tissues and has previously been shown to transfer sterol, but the molecular mechanisms of membrane interaction and sterol binding remain unclear. In this work, we use biochemical techniques to characterize regions of STARD4 and determine their role in membrane interaction and sterol binding. Our results show that STARD4 interacts with anionic membranes through a surface-exposed basic patch and that introducing a mutation (L124D) into the Omega-1 (Ω1) loop, which covers the sterol binding pocket, attenuates sterol transfer activity. To gain insight into the attenuating mechanism of the L124D mutation, we conducted structural and biophysical studies of wild-type and L124D STARD4. These studies show that the L124D mutation reduces the conformational flexibility of the protein, resulting in a diminished level of membrane interaction and sterol transfer. These studies also reveal that the C-terminal α-helix, and not the Ω1 loop, partitions into the membrane bilayer. On the basis of these observations, we propose a model of STARD4 membrane interaction and sterol binding and release that requires dynamic movement of both the Ω1 loop and membrane insertion of the C-terminal α-helix. PMID:26168008

In situ grazing incidence small-angle X-ray scattering investigation of polystyrene nanoparticle spray deposition onto silicon.

PubMed

Herzog, Gerd; Benecke, Gunthard; Buffet, Adeline; Heidmann, Berit; Perlich, Jan; Risch, Johannes F H; Santoro, Gonzalo; Schwartzkopf, Matthias; Yu, Shun; Wurth, Wilfried; Roth, Stephan V

2013-09-10

We investigated the spray deposition and subsequent self-assembly during drying of a polystyrene nanoparticle dispersion with in situ grazing incidence small-angle X-ray scattering at high time resolution. During the fast deposition of the dispersion and the subsequent evaporation of the solvent, different transient stages of nanoparticle assembly can be identified. In the first stage, the solvent starts to evaporate without ordering of the nanoparticles. During the second stage, large-scale structures imposed by the breakup of the liquid film are observable. In this stage, the solvent evaporates further and nanoparticle ordering starts. In the late third drying stage, the nanoparticles self-assemble into the final layer structure.

Mechanics of the fast-start: muscle function and the role of intramuscular pressure in the escape behavior of amia calva and polypterus palmas

PubMed

Westneat; Hale; Mchenry; Long

1998-11-01

The fast-start escape response is a rapid, powerful body motion used to generate high accelerations of the body in virtually all fishes. Although the neurobiology and behavior of the fast-start are often studied, the patterns of muscle activity and muscle force production during escape are less well understood. We studied the fast-starts of two basal actinopterygian fishes (Amia calva and Polypterus palmas) to investigate the functional morphology of the fast-start and the role of intramuscular pressure (IMP) in escape behavior. Our goals were to determine whether IMP increases during fast starts, to look for associations between muscle activity and elevated IMP, and to determine the functional role of IMP in the mechanics of the escape response. We simultaneously recorded the kinematics, muscle activity patterns and IMP of four A. calva and three P. palmas during the escape response. Both species generated high IMPs of up to 90 kPa (nearly 1 atmosphere) above ambient during the fast-start. The two species showed similar pressure magnitudes but had significantly different motor patterns and escape performance. Stage 1 of the fast-start was generated by simultaneous contraction of locomotor muscle on both sides of the body, although electromyogram amplitudes on the contralateral (convex) side of the fish were significantly lower than on the ipsilateral (concave) side. Simultaneous recordings of IMP, escape motion and muscle activity suggest that pressure change is caused by the contraction and radial swelling of cone-shaped myomeres. We develop a model of IMP production that incorporates myomere geometry, the concept of constant-volume muscular hydrostats, the relationship between fiber angle and muscle force, and the forces that muscle fibers produce. The timing profile of pressure change, behavior and muscle action indicates that elevated muscle pressure is a mechanism of stiffening the body and functions in force transmission during the escape response.

Cross-Cultural Study on the Effect of Space and Teacher Controlling Behavior.

ERIC Educational Resources Information Center

Perry, Gail

The purpose of this study was to determine the effect classroom space had on teacher behavior. It was hypothesized that Head Start teachers in classrooms with inadequate space (less than 30 square feet per child) would exhibit more controlling behavior toward children than would Head Start teachers in classrooms with an adequate amount of space…

Production of nitrogen oxides in air pulse-periodic discharge with apokamp

NASA Astrophysics Data System (ADS)

Panarin, Victor A.; Skakun, Victor S.; Sosnin, Eduard A.; Tarasenko, Victor F.

2018-05-01

The decomposition products of pulse-periodic discharge atmospheric pressure plasma in apokamp, diffuse and corona modes were determined by optical and chemical methods. It is shown that apokamp discharge formation starts at a critical value of dissipation power in a discharge channel. Simultaneously, due to the thermochemical reactions, plasma starts to efficiently produce nitrogen oxides.

Entrepreneurship Education: Enhancing or Discouraging Graduate Start-Up at the University of Pretoria

ERIC Educational Resources Information Center

Botha, Melodi; Ras, Rochelle

2016-01-01

In-depth interviews were conducted with a sample of BCom Entrepreneurship graduates, as well as a control group to determine whether the exposure to entrepreneurship education can enhance actual business start-up. Information was collected on how they experienced the learning approaches, and the value which they had derived from the degree. This…

Efficient Agent-Based Models for Non-Genomic Evolution

NASA Technical Reports Server (NTRS)

Gupta, Nachi; Agogino, Adrian; Tumer, Kagan

2006-01-01

Modeling dynamical systems composed of aggregations of primitive proteins is critical to the field of astrobiological science involving early evolutionary structures and the origins of life. Unfortunately traditional non-multi-agent methods either require oversimplified models or are slow to converge to adequate solutions. This paper shows how to address these deficiencies by modeling the protein aggregations through a utility based multi-agent system. In this method each agent controls the properties of a set of proteins assigned to that agent. Some of these properties determine the dynamics of the system, such as the ability for some proteins to join or split other proteins, while additional properties determine the aggregation s fitness as a viable primitive cell. We show that over a wide range of starting conditions, there are mechanisins that allow protein aggregations to achieve high values of overall fitness. In addition through the use of agent-specific utilities that remain aligned with the overall global utility, we are able to reach these conclusions with 50 times fewer learning steps.

Hanle Effect Diagnostics of the Coronal Magnetic Field: A Test Using Realistic Magnetic Field Configurations

NASA Astrophysics Data System (ADS)

Raouafi, N.-E.; Solanki, S. K.; Wiegelmann, T.

2009-06-01

Our understanding of coronal phenomena, such as coronal plasma thermodynamics, faces a major handicap caused by missing coronal magnetic field measurements. Several lines in the UV wavelength range present suitable sensitivity to determine the coronal magnetic field via the Hanle effect. The latter is a largely unexplored diagnostic of coronal magnetic fields with a very high potential. Here we study the magnitude of the Hanle-effect signal to be expected outside the solar limb due to the Hanle effect in polarized radiation from the H I Lyα and β lines, which are among the brightest lines in the off-limb coronal FUV spectrum. For this purpose we use a magnetic field structure obtained by extrapolating the magnetic field starting from photospheric magnetograms. The diagnostic potential of these lines for determining the coronal magnetic field, as well as their limitations are studied. We show that these lines, in particular H I Lyβ, are useful for such measurements.

Proteome Speciation by Mass Spectrometry: Characterization of Composite Protein Mixtures in Milk Replacers.

PubMed

Gaspari, Marco; Chiesa, Luca; Nicastri, Annalisa; Gabriele, Caterina; Harper, Valeria; Britti, Domenico; Cuda, Giovanni; Procopio, Antonio

2016-12-06

The ability of tandem mass spectrometry to determine the primary structure of proteolytic peptides can be exploited to trace back the organisms from which the corresponding proteins were extracted. This information can be important when food products, such as protein powders, can be supplemented with lower-quality starting materials. In order to dissect the origin of proteinaceous material composing a given unknown mixture, a two-step database search strategy for bottom-up nanoscale liquid chromatography-tandem mass spectrometry (nanoLC-MS/MS) data was implemented. A single nanoLC-MS/MS analysis was sufficient not only to determine the qualitative composition of the mixtures under examination, but also to assess the relative percent composition of the various proteomes, if dedicated calibration curves were previously generated. The approach of two-step database search for qualitative analysis and proteome total ion current (pTIC) calculation for quantitative analysis was applied to several binary and ternary mixtures which mimic the composition of milk replacers typically used in calf feeding.

[Possibility to use the lyophilization for the prolongation of the stability of biological compounds used in cosmetic production].

PubMed

Górska, Czesława; Mendrycka, Mariola

2006-01-01

The investigations were conducted with using aquatic hydrolysate of protein 5%, 10%, 20% and 50%. Starting product to prepare solutions with different concentrations, exposed on lyophilisation was pork gelatin (Polonaise, Belgium). The aim of investigations was to determine on effect of lyophilization process on the microbiological and physico-chemistral stability of protein hydrolisate. Physical parameters of lyophilization of protein hydrolysate solutions of different concentrations and physical properties of the lyophilized hydrolysates were determined. Microbiological analysis demonstrated that lyophilization protected the hydrolysates stored at 4 degrees C and 22 degrees C for 60 or 100 days against bacterial contamination. On the other hand, the inhibition of the bacterial multiplication in nonlyophilized hydrolysates was obtained only during storage at -20 degrees C. A proper structure and good dissolubility of the lyophilizated of preparation were obtained for 5%, 10% and 20% hydrolisate and for of the maximum kinematical viscosity 2923 mm2/s.

Absorption spectra analysis of hydrated uranium(III) complex chlorides

NASA Astrophysics Data System (ADS)

Karbowiak, M.; Gajek, Z.; Drożdżyński, J.

2000-11-01

Absorption spectra of powdered samples of hydrated uranium(III) complex chlorides of the formulas NH 4UCl 4 · 4H 2O and CsUCl 4 · 3H 2O have been recorded at 4.2 K in the 4000-26 000 cm -1 range. The analysis of the spectra enabled the determination of crystal-field parameters and assignment of 83 and 77 crystal-field levels for the tetrahydrate and trihydrate, respectively. The energies of the levels were computed by applying a simplified angular overlap model as well as a semiempirical Hamiltonian representing the combined atomic and crystal-field interactions. Ab initio calculations have enabled the application of a simplified parameterization and the determination of the starting values of the AOM parameters. The received results have proved that the AOM approach can quite well predict both the structure of the ground multiplet and the positions of the crystal-field levels in the 17 000-25 000 cm -1 range, usually obscured by strong f-d bands.

Synthesis and evaluation of anticonvulsant activities of some new arylhexahydropyrimidine-2,4-diones.

PubMed

Caliş, U; Köksal, M

2001-01-01

In this study, some new 3-alkyl-6-arylhexahydropyrimidine-2,4-dione derivatives were synthesized as anticonvulsant agents. 6-Arylhexahydropyrimidine-2,4-diones which were used as starting materials in the synthesis of the compounds were prepared in acidic media by the cyclization of potassium cyanate and the appropriate ureido acids that were gained by the reaction of beta-aminoacids, malonic acid and ammonium acetate. The structures of the synthesized compounds were confirmed by UV, IR, 1H-NMR and elementary analysis. Their anticonvulsant activities were determined by maximal electroshock (MES), subcutaneous metrazol (scMet) and rotorod toxicity tests for neurological deficits. According to the activity studies, 3-arylalkyl-6-(p-chlorophenyl) derivatives were found to be protective against scMet, whereas 6-phenyl derivatives were not. 6-Phenyl-3-(2-morpholinoethyl)hexahydropyrimidine-2,4-dione was the only compound determined to be active against MES at 300 mg/kg dose at half an hour.

New antimuscarinic agents for improved treatment of poisoning by cholinesterase inhibitors. Annual report, 1 November 1983-1 August 1984

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stubbins, J.F.

The object of this project is to find a more effective antimuscarinic agent than atropine for use as an antidote for poisoning by organophosphate cholinesterase inhibitors. To start this search, 30 structurally diverse antimuscarinic agents have been selected for initial testing. These compounds are to be evaluated for peripheral and central antimuscarinic activity in a variety of in vitro and in vivo tests in addition to determining their effectiveness as antidotes (in combination with an oxime reactivator) for poisoning by soman. Twenty-two of the compounds have now been evaluated for their ability to block acetylcholine-induced contractions in guinea pig intestinalmore » smooth muscle when compared to atropine. Ability to displace radiolabeled quinuclidinyl benzilate from muscarinic receptors of mouse brain homogenate has been determined for atropine, hyoscine and 26 of the compounds. Only triflupromazine appeared to have a distinctly greater affinity for brain receptors than muscle receptors to atropine. Intestinal smooth muscle blockade; oxotremorine tremor inhibition; muscarinic receptor subtypes.« less

Molecular cloning and expression of a gene for a factor which stabilizes formation of inhibitor-mitochondrial ATPase complex from Saccharomyces cerevisiae.

PubMed

Akashi, A; Yoshida, Y; Nakagoshi, H; Kuroki, K; Hashimoto, T; Tagawa, K; Imamoto, F

1988-10-01

Stabilizing factor, a 9 kDa protein, stabilizes and facilitates formation of the complex between mitochondrial ATP synthase and its intrinsic inhibitor protein. A clone containing the gene encoding the 9 kDa protein was selected from a yeast genomic library to determine the structure of its precursor protein. As deduced from the nucleotide sequence, the precursor of the yeast 9 kDa stabilizing factor contains 86 amino acid residues and has a molecular weight of 10,062. From the predicted sequence we infer that the stabilizing factor precursor contains a presequence of 23 amino acid residues at its amino terminus. We also used S1 mapping to determine the initiation site of transcription under glucose-repressed or derepressed conditions. These experiments suggest that transcription of this gene starts at three different sites and that only one of them is not affected by the presence of glucose.

Synthesis and crystal structure determination of yttrium ultraphosphate YP 5O 14

NASA Astrophysics Data System (ADS)

Mbarek, A.; Graia, M.; Chadeyron, G.; Zambon, D.; Bouaziz, J.; Fourati, M.

2009-03-01

The crystal structure of monoclinic YP 5O 14 (space group C2/ c, a=12.919(2) Å, b=12.796(4) Å, c=12.457(2) Å, β=91.30(1)°, Z=8) has been refined from single-crystal X-ray diffraction data. Full-matrix least-squares refinement on F2 using 2249 independent reflections for 183 refinable parameters results in a final R value of 0.027 ( ωR=0.069). The structure is isotypic with HoP 5O 14. This structure is built up from infinite layers of PO 4 tetrahedra linked through isolated YO 8 polyhedra. The three-dimensional cohesion of the framework results from Y-O-P bridges. This crystal structure refinement leads to the calculated X-ray diffraction powder pattern of this monoclinic polymorph, which has been the starting point of a thorough study of the solid-state synthesis of this ultraphosphate. This investigation further leads to a better outstanding of features observed during the synthesis of powdered samples. The thermal behavior of this ultraphosphate has been studied by DTA and TGA analyses. The infrared and Raman spectroscopic characterizations have been carried out on polycrystalline samples. The luminescence properties of the Eu 3+ ion incorporated in the monoclinic C2/ c polymorph of YP 5O 14 as local structural probe show that in YP 5O 14: 5% Eu 3+ sample, the Eu 3+ ions are distributed over the two Y 3+ crystallographic sites of C 2 symmetry of this structure.

High-resolution structures of adenylate kinase from yeast ligated with inhibitor Ap5A, showing the pathway of phosphoryl transfer.

PubMed Central

Abele, U.; Schulz, G. E.

1995-01-01

The structure of adenylate kinase from yeast ligated with the two-substrate-mimicking inhibitor Ap5A and Mg2+ has been refined to 1.96 A resolution. In addition, the refined structure of the same complex with a bound imidazole molecule replacing Mg2+ has been determined at 1.63 A. These structures indicate that replacing Mg2+ by imidazole disturbs the water structure and thus the complex. A comparison with the G-proteins shows that Mg2+ is exactly at the same position with respect to the phosphates. However, although the Mg2+ ligand sphere of the G-proteins is a regular octahedron containing peptide ligands, the reported adenylate kinase has no such ligands and an open octahedron leaving space for the Mg2+ to accompany the transferred phosphoryl group. A superposition of the known crystalline and therefore perturbed phosphoryl transfer geometries in the adenylate kinases demonstrates that all of them are close to the start of the forward reaction with bound ATP and AMP. Averaging all observed perturbed structures gives rise to a close approximation of the transition state, indicating in general how to establish an elusive transition state geometry. The average shows that the in-line phosphoryl transfer is associative, because there is no space for a dissociative metaphosphate intermediate. As a side result, the secondary dipole interaction in the alpha-helices of both protein structures has been quantified. PMID:7670369

Free energy landscapes for initiation and branching of protein aggregation.

PubMed

Zheng, Weihua; Schafer, Nicholas P; Wolynes, Peter G

2013-12-17

Experiments on artificial multidomain protein constructs have probed the early stages of aggregation processes, but structural details of the species that initiate aggregation remain elusive. Using the associative-memory, water-mediated, structure and energy model known as AWSEM, a transferable coarse-grained protein model, we performed simulations of fused constructs composed of up to four copies of the Titin I27 domain or its mutant I27* (I59E). Free energy calculations enable us to quantify the conditions under which such multidomain constructs will spontaneously misfold. Consistent with experimental results, the dimer of I27 is found to be the smallest spontaneously misfolding construct. Our results show how structurally distinct misfolded states can be stabilized under different thermodynamic conditions, and this result provides a plausible link between the single-molecule misfolding experiments under native conditions and aggregation experiments under denaturing conditions. The conditions for spontaneous misfolding are determined by the interplay among temperature, effective local protein concentration, and the strength of the interdomain interactions. Above the folding temperature, fusing additional domains to the monomer destabilizes the native state, and the entropically stabilized amyloid-like state is favored. Because it is primarily energetically stabilized, the domain-swapped state is more likely to be important under native conditions. Both protofibril-like and branching structures are found in annealing simulations starting from extended structures, and these structures suggest a possible connection between the existence of multiple amyloidogenic segments in each domain and the formation of branched, amorphous aggregates as opposed to linear fibrillar structures.

Disadvantaged Children and Their First School Experiences: ETS-Head Start Longitudinal Study: Structure and Development of Cognitive Competencies and Styles Prior to School Entry.

ERIC Educational Resources Information Center

Shipman, Virginia C.; And Others

In a continuing description of a Head Start longitudinal study, analyses are presented of the interrelationships among individual measures of the child's performances prior to school entry, accompanied by brief descriptions of the tasks and the scores used. Despite the size and extensiveness of the data base, the findings are considered tentative…

Optical timing receiver for the NASA laser ranging system. Part 2: High precision time interval digitizer

NASA Technical Reports Server (NTRS)

Leskovar, B.; Turko, B.

1977-01-01

The development of a high precision time interval digitizer is described. The time digitizer is a 10 psec resolution stop watch covering a range of up to 340 msec. The measured time interval is determined as a separation between leading edges of a pair of pulses applied externally to the start input and the stop input of the digitizer. Employing an interpolation techniques and a 50 MHz high precision master oscillator, the equivalent of a 100 GHz clock frequency standard is achieved. Absolute accuracy and stability of the digitizer are determined by the external 50 MHz master oscillator, which serves as a standard time marker. The start and stop pulses are fast 1 nsec rise time signals, according to the Nuclear Instrument means of tunnel diode discriminators. Firing level of the discriminator define start and stop points between which the time interval is digitized.

Relative solvation free energies calculated using an ab initio QM/MM-based free energy perturbation method: dependence of results on simulation length.

PubMed

Reddy, M Rami; Erion, Mark D

2009-12-01

Molecular dynamics (MD) simulations in conjunction with thermodynamic perturbation approach was used to calculate relative solvation free energies of five pairs of small molecules, namely; (1) methanol to ethane, (2) acetone to acetamide, (3) phenol to benzene, (4) 1,1,1 trichloroethane to ethane, and (5) phenylalanine to isoleucine. Two studies were performed to evaluate the dependence of the convergence of these calculations on MD simulation length and starting configuration. In the first study, each transformation started from the same well-equilibrated configuration and the simulation length was varied from 230 to 2,540 ps. The results indicated that for transformations involving small structural changes, a simulation length of 860 ps is sufficient to obtain satisfactory convergence. In contrast, transformations involving relatively large structural changes, such as phenylalanine to isoleucine, require a significantly longer simulation length (>2,540 ps) to obtain satisfactory convergence. In the second study, the transformation was completed starting from three different configurations and using in each case 860 ps of MD simulation. The results from this study suggest that performing one long simulation may be better than averaging results from three different simulations using a shorter simulation length and three different starting configurations.

Breakout Reconnection Observed by the TESIS EUV Telescope

NASA Astrophysics Data System (ADS)

Reva, A. A.; Ulyanov, A. S.; Shestov, S. V.; Kuzin, S. V.

2016-01-01

We present experimental evidence of the coronal mass ejection (CME) breakout reconnection, observed by the TESIS EUV telescope. The telescope could observe solar corona up to 2 R⊙ from the Sun center in the Fe 171 Å line. Starting from 2009 April 8, TESIS observed an active region (AR) that had a quadrupolar structure with an X-point 0.5 R⊙ above photosphere. A magnetic field reconstructed from the Michelson Doppler Imager data also has a multipolar structure with an X-point above the AR. At 21:45 UT on April 9, the loops near the X-point started to move away from each other with a velocity of ≈7 km s-1. At 01:15 UT on April 10, a bright stripe appeared between the loops, and the flux in the GOES 0.5-4 Å channel increased. We interpret the loops’ sideways motion and the bright stripe as evidence of the breakout reconnection. At 01:45 UT, the loops below the X-point started to slowly move up. At 15:10 UT, the CME started to accelerate impulsively, while at the same time a flare arcade formed below the CME. After 15:50 UT, the CME moved with constant velocity. The CME evolution precisely followed the breakout model scenario.

Effect of different annealing condition on the structural and magnetic properties of Mn2NiGa Heusler alloys

NASA Astrophysics Data System (ADS)

Vagadia, Megha; Hester, James; Nigam, A. K.

2018-04-01

We studied the effect of different annealing conditions on structural and magnetic properties of Mn2NiGa Heusler alloys. Reitveld refinement of neutron diffraction pattern at RT confirms the tetragonal structure with cubic phase for I-W quenched alloy whereas Le Bail fitting trials performed on neutron diffraction pattern collected for other three alloys confirm 7M monoclinic structure with cubic phase. It is found that starting and finish temperatures associated with martensite and austenite phase transformation depends strongly on the cooling rate corresponding to different cooling techniques. Slow furnace cooled sample possesses the highest martensite start temperature above room temperature ˜ 326K which decreases to ˜ 198K for ice -water quenched sample. Variation in the drop in the magnetization around MS obtained upon warming from martensite to austenite phase under ZFC cycle suggests that change in the cooling condition strongly affects the magnetization in the low temperature martensite phase. Present results suggest that by varying the cooling rate, martensite transformation as well as the martensite structure can be tuned.

Improving the accuracy of macromolecular structure refinement at 7 Å resolution.

PubMed

Brunger, Axel T; Adams, Paul D; Fromme, Petra; Fromme, Raimund; Levitt, Michael; Schröder, Gunnar F

2012-06-06

In X-ray crystallography, molecular replacement and subsequent refinement is challenging at low resolution. We compared refinement methods using synchrotron diffraction data of photosystem I at 7.4 Å resolution, starting from different initial models with increasing deviations from the known high-resolution structure. Standard refinement spoiled the initial models, moving them further away from the true structure and leading to high R(free)-values. In contrast, DEN refinement improved even the most distant starting model as judged by R(free), atomic root-mean-square differences to the true structure, significance of features not included in the initial model, and connectivity of electron density. The best protocol was DEN refinement with initial segmented rigid-body refinement. For the most distant initial model, the fraction of atoms within 2 Å of the true structure improved from 24% to 60%. We also found a significant correlation between R(free) values and the accuracy of the model, suggesting that R(free) is useful even at low resolution. Copyright © 2012 Elsevier Ltd. All rights reserved.

10 CFR 603.570 - Determining milestone payment amounts.

Code of Federal Regulations, 2010 CFR

2010-01-01

... Pre-Award Business Evaluation Accounting, Payments, and Recovery of Funds § 603.570 Determining... share for early milestones if a project involves a start-up company with limited resources. (c) For an...

QCD studies in ep collisions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smith, W.H.

1997-06-01

These lectures describe QCD physics studies over the period 1992--1996 from data taken with collisions of 27 GeV electrons and positrons with 820 GeV protons at the HERA collider at DESY by the two general-purpose detectors H1 and ZEUS. The focus of these lectures is on structure functions and jet production in deep inelastic scattering, photoproduction, and diffraction. The topics covered start with a general introduction to HERA and ep scattering. Structure functions are discussed. This includes the parton model, scaling violation, and the extraction of F{sub 2}, which is used to determine the gluon momentum distribution. Both low andmore » high Q{sup 2} regimes are discussed. The low Q{sup 2} transition from perturbative QCD to soft hadronic physics is examined. Jet production in deep inelastic scattering to measure {alpha}{sub s}, and in photoproduction to study resolved and direct photoproduction, is also presented. This is followed by a discussion of diffraction that begins with a general introduction to diffraction in hadronic collisions and its relation to ep collisions, and moves on to deep inelastic scattering, where the structure of diffractive exchange is studied, and in photoproduction, where dijet production provides insights into the structure of the Pomeron. 95 refs., 39 figs.« less

First-principles study of the structural and elastic properties of AuxV1-x and AuxNb1-x alloys

NASA Astrophysics Data System (ADS)

Al-Zoubi, N.

2018-04-01

Ab initio total energy calculations, based on the Exact Muffin-Tin Orbitals (EMTO) method in combination with the coherent potential approximation (CPA), are used to calculate the total energy of AuxV1-x and AuxNb1-x random alloys along the Bain path that connects the body-centred cubic (bcc) and face-centred cubic (fcc) structures as a function of composition x (0 ≤ x ≤ 1). The equilibrium Wigner-Seitz radius and the elastic properties of both systems are determined as a function of composition. Our theoretical prediction in case of pure elements (x = 0 or x = 1) are in good agreement with the available experimental data. For the Au-V system, the equilibrium Wigner-Seitz radius increase as x increases, while for the Au-Nb system, the equilibrium Wigner-Seitz radius is almost constant. The bulk modulus B and C44 for both alloys exhibit nearly parabolic trend. On the other hand, the tetragonal shear elastic constant C‧ decreases as x increases and correlates reasonably well with the structural energy difference between fcc and bcc structures. Our results offer a consistent starting point for further theoretical and experimental studies of the elastic and micromechanical properties of Au-V and Au-Nb systems.

Microstructure evolution and tensile properties of Zr-2.5wt%Nb pressure tubes processed from billets with different microstructures

NASA Astrophysics Data System (ADS)

Kapoor, K.; Saratchandran, N.; Muralidharan, K.

1999-02-01

Starting with identical ingots, billets having different microstructures were obtained by three different processing methods for fabrication of Zr-2.5wt%Nb pressure tubes. The billets were further processed by hot extrusion and cold Pilger tube reducing to the finished product. Microstructural characterization was done at each stage of processing. The effects of the initial billet microstructure on the intermediate and final microstructure and mechanical property results were determined. It was found that the structure at each stage and the final mechanical properties depend strongly on the initial billet microstructure. The structure at the final stage consists of elongated alpha zirconium grains with a network of metastable beta zirconium phase. Some of this metastable phase transforms into stable beta niobium during thermomechanical processing. Billets with quenched structure resulted in less beta niobium at the final stage. The air cooled billets resulted in a large amount of beta niobium. The tensile properties, especially the percentage elongation, were found to vary for the different methods. Higher percentage elongation was observed for billets having quenched structure. Extrusion and forging did not produce any characteristic differences in the properties. The results were used to select a process flow sheet which yields the desired mechanical properties with suitable microstructure in the final product.