Development and Validation of a Collectivist Coping Styles Inventory

ERIC Educational Resources Information Center

Heppner, P. Paul; Heppner, Mary J.; Lee, Dong-gwi; Wang, Yu-Wei; Park, Hyun-joo; Wang, Li-fei

2006-01-01

This research consisted of 3 studies, with a sample of over 3,000 Taiwanese college students, aimed at developing and validating a situation-specific Collectivist Coping Styles (CCS) inventory from an Asian perspective. The results from the exploratory and confirmatory factor analyses supported a stable 5-factor structure of the CCS: (a)…

Exploring Individual and Structural Factors Associated with Employment Among Young Transgender Women of Color Using a No-Cost Transgender Legal Resource Center

PubMed Central

Hill, Brandon J.; Rosentel, Kris; Bak, Trevor; Silverman, Michael; Crosby, Richard; Salazar, Laura; Kipke, Michele

2017-01-01

Abstract Purpose: The purpose of this study was to explore individual and structural factors associated with employment among young transgender women (TW) of color. Methods: Sixty-five trans women of color were recruited from the Transgender Legal Defense and Education Fund to complete a 30-min interviewer-assisted survey assessing sociodemographics, housing, workplace discrimination, job-seeking self-efficacy, self-esteem, perceived public passability, and transactional sex work. Results: Logistic regression models revealed that stable housing (structural factor) and job-seeking self-efficacy (individual factor) were significantly associated with currently being employed. Conclusion: Our findings underscore the need for multilevel approaches to assist TW of color gain employment. PMID:28795154

The Validation of the Interpersonal Reactivity Index for Chinese Teachers from Primary and Middle Schools

ERIC Educational Resources Information Center

Huang, Xiaozhong; Li, Weijian; Sun, Binghai; Chen, Haide; Davis, Mark H.

2012-01-01

Psychometric properties of the Chinese version of Interpersonal Reactivity Index (C-IRI) were examined in a sample of 930 teachers in China. The subscales of the C-IRI demonstrated acceptable to good internal consistency and test-retest reliability. Exploratory and confirmatory factor analyses revealed a stable four-factor structure across three…

Structural transformations in Ge{sub 2}Sb{sub 2}Te{sub 5} under high pressure and temperature

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

Mio, A. M.; Privitera, S., E-mail: stefania.privitera@imm.cnr.it; D'Arrigo, G.

2015-08-14

The structural transformations occurring in Ge{sub 2}Sb{sub 2}Te{sub 5} films heated at temperature up to 400 °C, and under hydrostatic pressure up to 12 GPa, have been investigated through in-situ X ray diffraction measurements. The adopted experimental conditions are close to those experienced by the phase change material during the SET (crystallization)/RESET (amorphization) processes in a nonvolatile memory device. The compression enhances the thermal stability of the amorphous phase, which remains stable up to 180 °C at 8 GPa and to 230 °C at 12 GPa. The structure of the crystalline phases is also modified, with the formation of a CsCl-type structure instead of rock-salt andmore » of a GeS-type structure at the temperature at which usually the trigonal stable phase is formed. Overall, the stability of the stable phase appears to be more affected by the compression. We argue that the presence of weak bonds associated to the van der Waals gaps is a determining factor for the observed reduced stability.« less

Factor structure of the Korean version of illness intrusiveness rating scale: cross-cultural implications.

PubMed

Kim, Daeho; Kim, Kwang-iel; Lee, Haewon; Choi, Joonho; Park, Yong-Chon

2005-04-01

The Illness Intrusiveness Rating Scale (IIRS) measures illness-induced disruptions to 13 domains of lifestyles, activities, and interests. A stable three-factor structure has been well documented; however, the cross-cultural validity of this scale needs to be tested. This study investigated the factor structure of the Korean version of IIRS in 712 outpatients at a university medical center. A predominant diagnosis of the patients was rheumatoid arthritis (47%). The Center for Epidemiological Studies-Depression Scale (CES-D), and Health Assessment Questionnaire (HAQ) were also administered. Exploratory Principal Component Analysis identified a two-factor structure, "Relationships and Personal Development (RPD)" and "Instrumental", accounting for 57% of the variance. Confirmatory analyses extracted an identical factor structure. However, a goodness-of-the fit test failed to support two-factor solution (chi(2)=138.2, df=43, p<.001). Two factors had high internal consistency (RPD, alpha=.89; Instrumental, alpha=.75) and significantly correlated with scores of HAQ (RPD, r=.53, p<.001; Instrumental, .r=44, p<.001) and CES-D (RPD, .r=55, p<.001; Instrumental, .r=43, p<.001). These findings supported construct validity of the Korean version of IIRS, but did not support cross-cultural equivalence of the factor structure.

Optimization and development of stable w/o/w cosmetic multiple emulsions by means of the Quality by Design approach.

PubMed

Kovács, A; Erős, I; Csóka, I

2016-04-01

The aim of our present work was to develop stable water-in-oil-in-water (w/o/w) cosmetic multiple emulsions that are proper for cosmetic use and can also be applied on the skin as pharmaceutical vehicles by means of Quality by Design (QbD) concept. This product design concept consists of a risk assessment step and also the 'predetermination' of the critical material attributes and process parameters of a stable multiple emulsion system. We have set up the hypothesis that the stability of multiple emulsions can be improved by the development based on such systematic planning - making a map of critical product parameters - so their industrial usage can be increased. The risk assessment and the determination of critical physical-chemical stability parameters of w/o/w multiple emulsions to define critical control points were performed by means of quality tools and the leanqbd(™) (QbD Works LLC, Fremont, CA, U.S.A.) software. Critical materials and process parameters: Based on the results of preformulation experiments, three factors, namely entrapped active agent, preparation methodology and shear rate, were found to be highly critical factors for critical quality attributes (CQAs) and for stability, whereas the nature of oil was found a medium level risk factor. The results of the risk assessment are the following: (i) droplet structure and size distribution should be evaluated together to be able to predict the stability issues, (ii) the presence of entrapped active agents had a great impact on droplet structure, (iii) the viscosity curves represent the structural changes during storage, if the decrease in relative viscosity is >15% the emulsion disintegrates, and (iv) it is enough to use the shear rate between 34g and 116g relative centrifugal force (RCF). CQAs: By risk assessment, we discovered that four factors should be considered to be high-risk variables as compared to others: droplet size, droplet structure, viscosity and multiple character were found to be highly critical attributes. The preformulation experiment is the part of a development plan. On the basis of these results, the control strategy can be defined and a stable multiple emulsion can be ensured that meets the relevant stakeholders' quality expectations. © 2015 Society of Cosmetic Scientists and the Société Française de Cosmétologie.

Requirement of GM2 ganglioside activator for phospholipase D activation

PubMed Central

Nakamura, Shun-ichi; Akisue, Toshihiro; Jinnai, Hitoshi; Hitomi, Tomohiro; Sarkar, Sukumar; Miwa, Noriko; Okada, Taro; Yoshida, Kimihisa; Kuroda, Shun’ichi; Kikkawa, Ushio; Nishizuka, Yasutomi

1998-01-01

Sequence analysis of a heat-stable protein necessary for the activation of ADP ribosylation factor-dependent phospholipase D (PLD) reveals that this protein has a structure highly homologous to the previously known GM2 ganglioside activator whose deficiency results in the AB-variant of GM2 gangliosidosis. The heat-stable activator protein indeed has the capacity to enhance enzymatic conversion of GM2 to GM3 ganglioside that is catalyzed by β-hexosaminidase A. Inversely, GM2 ganglioside activator purified separately from tissues as described earlier [Conzelmann, E. & Sandhoff, K. (1987) Methods Enzymol. 138, 792–815] stimulates ADP ribosylation factor-dependent PLD in a dose-dependent manner. At higher concentrations of ammonium sulfate, the PLD activator protein apparently substitutes for protein kinase C and phosphatidylinositol 4,5-bisphosphate, both of which are known as effective stimulators of the PLD reaction. The mechanism of action of the heat-stable PLD activator protein remains unknown. PMID:9770472

Longitudinal Tests of Competing Factor Structures for the Rosenberg Self-Esteem Scale: Traits, Ephemeral Artifacts, and Stable Response Styles

ERIC Educational Resources Information Center

Marsh, Herbert W.; Scalas, L. Francesca; Nagengast, Benjamin

2010-01-01

Self-esteem, typically measured by the Rosenberg Self-Esteem Scale (RSE), is one of the most widely studied constructs in psychology. Nevertheless, there is broad agreement that a simple unidimensional factor model, consistent with the original design and typical application in applied research, does not provide an adequate explanation of RSE…

The Factorial Invariance of the CES-D during Adolescence: Are Symptom Profiles for Depression Stable across Gender and Time?

ERIC Educational Resources Information Center

Verhoeven, Marjolein; Sawyer, Michael G.; Spence, Susan H.

2013-01-01

This study examined the factorial invariance of the Center for Epidemiologic Studies of Depression Scale (CES-D) across gender and time during adolescence. The factor structure of the CES-D was compared at four annual measurement waves in a community sample of 2650 Australian adolescents. Confirmatory factor analyses showed that the factor…

An Army Force Structure for the Future

DTIC Science & Technology

1992-03-31

realization: deterring aggression; ensuring access to foreign markets , energy, mineral resources, the oceans, and space; maintaining stable regional...establish the optimum organisational mix for independent and highly flexible operational-level activity." 7 Two factors are driving this structural change...armored forces; and optimizing the force mix of the three. However, before describing the specific changes needed to shape the future Army, a delineation

Advanced Thermally Stable Coal-Derived Jet Fuels Compositional Factors Affecting Thermal Degradation of Jet Fuels

DTIC Science & Technology

1992-12-01

shown in Figure 4.2 and the peaks are identified and quantified in Table 4.2. Phenol and alkylphenols are the most readily visible 137 Cf) C-)" M0 oý...transformation of the catechol and alkylphenolic structures in subbituminous coal is a loss of aryl-( -containing structures and a condensation of the phenols

Assessing a Norwegian translation of the Organizational Climate Measure.

PubMed

Bernstrøm, Vilde Hoff; Lone, Jon Anders; Bjørkli, Cato A; Ulleberg, Pål; Hoff, Thomas

2013-04-01

This study investigated the Norwegian translation of the Organizational Climate Measure developed by Patterson and colleagues. The Organizational Climate Measure is a global measure of organizational climate based on Quinn and Rohrbaugh's competing values model. The survey was administered to a Norwegian branch of an international service sector company (N = 555). The results revealed satisfactory internal reliability and interrater agreement for the 17 scales, and confirmatory factor analysis supported the original factor structure. The findings gave preliminary support for the Organizational Climate Measure as a reliable measure with a stable factor structure, and indicated that it is potentially useful in the Norwegian context.

Factor Structure of the Korean Version of Illness Intrusiveness Rating Scale: Cross-cultural Implications

PubMed Central

Kim, Kwang-iel; Lee, Haewon; Choi, Joonho; Park, Yong-Chon

2005-01-01

The Illness Intrusiveness Rating Scale (IIRS) measures illness-induced disruptions to 13 domains of lifestyles, activities, and interests. A stable three-factor structure has been well documented; however, the cross-cultural validity of this scale needs to be tested. This study investigated the factor structure of the Korean version of IIRS in 712 outpatients at a university medical center. A predominant diagnosis of the patients was rheumatoid arthritis (47%). The Center for Epidemiological Studies-Depression Scale (CES-D), and Health Assessment Questionnaire (HAQ) were also administered. Exploratory Principal Component Analysis identified a two-factor structure, "Relationships and Personal Development (RPD)" and "Instrumental", accounting for 57% of the variance. Confirmatory analyses extracted an identical factor structure. However, a goodness-of-the fit test failed to support two-factor solution (χ2=138.2, df=43, p<.001). Two factors had high internal consistency (RPD, α=.89; Instrumental, α=.75) and significantly correlated with scores of HAQ (RPD, r=.53, p<.001; Instrumental, .r=44, p<.001) and CES-D (RPD, .r=55, p<.001; Instrumental, .r=43, p<.001). These findings supported construct validity of the Korean version of IIRS, but did not support cross-cultural equivalence of the factor structure. PMID:15832005

Trophic discrimination factors of stable carbon and nitrogen isotopes in hair of corn fed wild boar.

PubMed

Holá, Michaela; Ježek, Miloš; Kušta, Tomáš; Košatová, Michaela

2015-01-01

Stable isotope measurements are increasingly being used to gain insights into the nutritional ecology of many wildlife species and their role in ecosystem structure and function. Such studies require estimations of trophic discrimination factors (i.e. differences in the isotopic ratio between the consumer and its diet). Although trophic discrimination factors are tissue- and species-specific, researchers often rely on generalized, and fixed trophic discrimination factors that have not been experimentally derived. In this experimental study, captive wild boar (Sus scrofa) were fed a controlled diet of corn (Zea mays), a popular and increasingly dominant food source for wild boar in the Czech Republic and elsewhere in Europe, and trophic discrimination factors for stable carbon (Δ13C) and nitrogen (Δ15N) isotopes were determined from hair samples. The mean Δ13C and Δ15N in wild boar hair were -2.3‰ and +3.5‰, respectively. Also, in order to facilitate future derivations of isotopic measurements along wild boar hair, we calculated the average hair growth rate to be 1.1 mm d(-1). Our results serve as a baseline for interpreting isotopic patterns of free-ranging wild boar in current European agricultural landscapes. However, future research is needed in order to provide a broader understanding of the processes underlying the variation in trophic discrimination factors of carbon and nitrogen across of variety of diet types.

Atomically precise metal nanoclusters: stable sizes and optical properties

NASA Astrophysics Data System (ADS)

Jin, Rongchao

2015-01-01

Controlling nanoparticles with atomic precision has long been a major dream of nanochemists. Breakthroughs have been made in the case of gold nanoparticles, at least for nanoparticles smaller than ~3 nm in diameter. Such ultrasmall gold nanoparticles indeed exhibit fundamentally different properties from those of the plasmonic counterparts owing to the quantum size effects as well as the extremely high surface-to-volume ratio. These unique nanoparticles are often called nanoclusters to distinguish them from conventional plasmonic nanoparticles. Intense work carried out in the last few years has generated a library of stable sizes (or stable stoichiometries) of atomically precise gold nanoclusters, which are opening up new exciting opportunities for both fundamental research and technological applications. In this review, we have summarized the recent progress in the research of thiolate (SR)-protected gold nanoclusters with a focus on the reported stable sizes and their optical absorption spectra. The crystallization of nanoclusters still remains challenging; nevertheless, a few more structures have been achieved since the earlier successes in Au102(SR)44, Au25(SR)18 and Au38(SR)24 nanoclusters, and the newly reported structures include Au20(SR)16, Au24(SR)20, Au28(SR)20, Au30S(SR)18, and Au36(SR)24. Phosphine-protected gold and thiolate-protected silver nanoclusters are also briefly discussed in this review. The reported gold nanocluster sizes serve as the basis for investigating their size dependent properties as well as the development of applications in catalysis, sensing, biological labelling, optics, etc. Future efforts will continue to address what stable sizes are existent, and more importantly, what factors determine their stability. Structural determination and theoretical simulations will help to gain deep insight into the structure-property relationships.

DFT-based ab initio MD simulation of the ionic conduction in doped ZrO₂ systems under epitaxial strain.

PubMed

Oka, M; Kamisaka, H; Fukumura, T; Hasegawa, T

2015-11-21

The oxygen ionic conduction in ZrO2 systems under tensile epitaxial strain was investigated by performing ab initio molecular dynamics (MD) calculations based on density functional theory (DFT) to elucidate the essential factors in the colossal ionic conductivity observed in the yttria stabilized ZrO2 (YSZ)/SrTiO3 heterostructure. Three factors were evaluated: lattice strain, oxygen vacancies, and dopants. Phonon calculations based on density functional perturbation theory (DFPT) were used to obtain the most stable structure for nondoped ZrO2 under 7% tensile strain along the a- and b-axes. This structure has the space group Pbcn, which is entirely different from that of cubic ZrO2, suggesting that previous ab initio MD calculations assuming cubic ZrO2 may have overestimated the ionic conductivity due to relaxation from the initial structure to the stable structure (Pbcn). Our MD calculations revealed that the ionic conductivity is enhanced only when tensile strain and oxygen vacancies are incorporated, although the presently obtained diffusion constant is far below the range for the colossal ionic conduction experimentally observed. The enhanced ionic conductivity is due to the combined effects of oxygen sublattice formation induced by strain and deformation of this sublattice by oxygen vacancies.

Highly Active and Stable Pt–Pd Alloy Catalysts Synthesized by Room‐Temperature Electron Reduction for Oxygen Reduction Reaction

PubMed Central

Wang, Wei; Wang, Zongyuan; Wang, Jiajun; Zhong, Chuan‐Jian

2017-01-01

Carbon‐supported platinum (Pt) and palladium (Pd) alloy catalyst has become a promising alternative electrocatalyst for oxygen reduction reaction (ORR) in proton exchange membrane fuel cells. In this work, the synthesis of highly active and stable carbon‐supported Pt–Pd alloy catalysts is reported with a room‐temperature electron reduction method. The alloy nanoparticles thus prepared show a particle size around 2.6 nm and a core–shell structure with Pt as the shell. With this structure, the breaking of O–O bands and desorption of OH are both promoted in electrocatalysis of ORR. In comparison with the commercial Pt/C catalyst prepared by conventional method, the mass activity of the Pt–Pd/C catalyst for ORR is shown to increase by a factor of ≈4. After 10 000‐cycle durability test, the Pt–Pd/C catalyst is shown to retain 96.5% of the mass activity, which is much more stable than that of the commercial Pt/C catalyst. PMID:28435780

Esrrb Unlocks Silenced Enhancers for Reprogramming to Naive Pluripotency.

PubMed

Adachi, Kenjiro; Kopp, Wolfgang; Wu, Guangming; Heising, Sandra; Greber, Boris; Stehling, Martin; Araúzo-Bravo, Marcos J; Boerno, Stefan T; Timmermann, Bernd; Vingron, Martin; Schöler, Hans R

2018-06-11

Transcription factor (TF)-mediated reprogramming to pluripotency is a slow and inefficient process, because most pluripotency TFs fail to access relevant target sites in a refractory chromatin environment. It is still unclear how TFs actually orchestrate the opening of repressive chromatin during the long latency period of reprogramming. Here, we show that the orphan nuclear receptor Esrrb plays a pioneering role in recruiting the core pluripotency factors Oct4, Sox2, and Nanog to inactive enhancers in closed chromatin during the reprogramming of epiblast stem cells. Esrrb binds to silenced enhancers containing stable nucleosomes and hypermethylated DNA, which are inaccessible to the core factors. Esrrb binding is accompanied by local loss of DNA methylation, LIF-dependent engagement of p300, and nucleosome displacement, leading to the recruitment of core factors within approximately 2 days. These results suggest that TFs can drive rapid remodeling of the local chromatin structure, highlighting the remarkable plasticity of stable epigenetic information. Copyright © 2018 Elsevier Inc. All rights reserved.

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

Alred, Erik J.; Scheele, Emily G.; Berhanu, Workalemahu M.

Recent experiments indicate a connection between the structure of amyloid aggregates and their cytotoxicity as related to neurodegenerative diseases. Of particular interest is the Iowa Mutant, which causes early-onset of Alzheimer's disease. While wild-type Amyloid β-peptides form only parallel beta-sheet aggregates, the mutant also forms meta-stable antiparallel beta sheets. Since these structural variations may cause the difference in the pathological effects of the two Aβ-peptides, we have studied in silico the relative stability of the wild type and Iowa mutant in both parallel and antiparallel forms. We compare regular molecular dynamics simulations with such where the viscosity of the samplesmore » is reduced, which, we show, leads to higher sampling efficiency. By analyzing and comparing these four sets of all-atom molecular dynamics simulations, we probe the role of the various factors that could lead to the structural differences. Our analysis indicates that the parallel forms of both wild type and Iowa mutant aggregates are stable, while the antiparallel aggregates are meta-stable for the Iowa mutant and not stable for the wild type. The differences result from the direct alignment of hydrophobic interactions in the in-register parallel oligomers, making them more stable than the antiparallel aggregates. The slightly higher thermodynamic stability of the Iowa mutant fibril-like oligomers in its parallel organization over that in antiparallel form is supported by previous experimental measurements showing slow inter-conversion of antiparallel aggregates into parallel ones. Knowledge of the mechanism that selects between parallel and antiparallel conformations and determines their relative stability may open new avenues for the development of therapies targeting familial forms of early-onset Alzheimer's disease.« less

Trophic Discrimination Factors of Stable Carbon and Nitrogen Isotopes in Hair of Corn Fed Wild Boar

PubMed Central

Holá, Michaela; Ježek, Miloš; Kušta, Tomáš; Košatová, Michaela

2015-01-01

Stable isotope measurements are increasingly being used to gain insights into the nutritional ecology of many wildlife species and their role in ecosystem structure and function. Such studies require estimations of trophic discrimination factors (i.e. differences in the isotopic ratio between the consumer and its diet). Although trophic discrimination factors are tissue- and species- specific, researchers often rely on generalized, and fixed trophic discrimination factors that have not been experimentally derived. In this experimental study, captive wild boar (Sus scrofa) were fed a controlled diet of corn (Zea mays), a popular and increasingly dominant food source for wild boar in the Czech Republic and elsewhere in Europe, and trophic discrimination factors for stable carbon (Δ13C) and nitrogen (Δ15N) isotopes were determined from hair samples. The mean Δ13C and Δ15N in wild boar hair were –2.3 ‰ and +3.5 ‰, respectively. Also, in order to facilitate future derivations of isotopic measurements along wild boar hair, we calculated the average hair growth rate to be 1.1 mm d-1. Our results serve as a baseline for interpreting isotopic patterns of free-ranging wild boar in current European agricultural landscapes. However, future research is needed in order to provide a broader understanding of the processes underlying the variation in trophic discrimination factors of carbon and nitrogen across of variety of diet types. PMID:25915400

Structural insights into methanol-stable variants of lipase T6 from Geobacillus stearothermophilus.

PubMed

Dror, Adi; Kanteev, Margarita; Kagan, Irit; Gihaz, Shalev; Shahar, Anat; Fishman, Ayelet

2015-11-01

Enzymatic production of biodiesel by transesterification of triglycerides and alcohol, catalyzed by lipases, offers an environmentally friendly and efficient alternative to the chemically catalyzed process while using low-grade feedstocks. Methanol is utilized frequently as the alcohol in the reaction due to its reactivity and low cost. However, one of the major drawbacks of the enzymatic system is the presence of high methanol concentrations which leads to methanol-induced unfolding and inactivation of the biocatalyst. Therefore, a methanol-stable lipase is of great interest for the biodiesel industry. In this study, protein engineering was applied to substitute charged surface residues with hydrophobic ones to enhance the stability in methanol of a lipase from Geobacillus stearothermophilus T6. We identified a methanol-stable variant, R374W, and combined it with a variant found previously, H86Y/A269T. The triple mutant, H86Y/A269T/R374W, had a half-life value at 70 % methanol of 324 min which reflects an 87-fold enhanced stability compared to the wild type together with elevated thermostability in buffer and in 50 % methanol. This variant also exhibited an improved biodiesel yield from waste chicken oil compared to commercial Lipolase 100L® and Novozyme® CALB. Crystal structures of the wild type and the methanol-stable variants provided insights regarding structure-stability correlations. The most prominent features were the extensive formation of new hydrogen bonds between surface residues directly or mediated by structural water molecules and the stabilization of Zn and Ca binding sites. Mutation sites were also characterized by lower B-factor values calculated from the X-ray structures indicating improved rigidity.

Development and Validation of a Multifactorial Treatment Outcome Measure for Eating Disorders.

ERIC Educational Resources Information Center

Anderson, Drew A.; Williamson, Donald A.; Duchmann, Erich G.; Gleaves, David H.; Barbin, Jane M.

1999-01-01

Developed a brief self-report inventory to evaluate treatment outcome for anorexia and bulimia nervosa, the Multifactorial Assessment of Eating Disorders, and evaluated the instrument in a series of studies involving 1,054 women. Results support a stable factor structure and satisfactory reliability and validity, and establish normative data. (SLD)

Mapping magnetoelastic response of terfenol-D ring structure

NASA Astrophysics Data System (ADS)

Youssef, George; Newacheck, Scott; Lopez, Mario

2017-05-01

The magneto-elastic response of a Terfenol-D (Tb.3Dy.7Fe1.92) ring has been experimentally investigated and analyzed. Ring structures give rise to complex behavior based on the interaction of the magnetic field with the material, which is further compounded with anisotropies associated with mechanical and magnetic properties. Discrete strain measurements were used to construct magnetostriction maps, which are used to elucidate the non-uniformity of the strain distribution due to geometrical factors and magnetic field interactions, namely, magnetic shielding and stable onion state in the ring structure.

Structural modeling of the N-terminal signal–receiving domain of IκBα

PubMed Central

Yazdi, Samira; Durdagi, Serdar; Naumann, Michael; Stein, Matthias

2015-01-01

The transcription factor nuclear factor-κB (NF-κB) exerts essential roles in many biological processes including cell growth, apoptosis and innate and adaptive immunity. The NF-κB inhibitor (IκBα) retains NF-κB in the cytoplasm and thus inhibits nuclear localization of NF-κB and its association with DNA. Recent protein crystal structures of the C-terminal part of IκBα in complex with NF-κB provided insights into the protein-protein interactions but could not reveal structural details about the N-terminal signal receiving domain (SRD). The SRD of IκBα contains a degron, formed following phosphorylation by IκB kinases (IKK). In current protein X-ray structures, however, the SRD is not resolved and assumed to be disordered. Here, we combined secondary structure annotation and domain threading followed by long molecular dynamics (MD) simulations and showed that the SRD possesses well-defined secondary structure elements. We show that the SRD contains 3 additional stable α-helices supplementing the six ARDs present in crystallized IκBα. The IκBα/NF-κB protein-protein complex remained intact and stable during the entire simulations. Also in solution, free IκBα retains its structural integrity. Differences in structural topology and dynamics were observed by comparing the structures of NF-κB free and NF-κB bound IκBα-complex. This study paves the way for investigating the signaling properties of the SRD in the IκBα degron. A detailed atomic scale understanding of molecular mechanism of NF-κB activation, regulation and the protein-protein interactions may assist to design and develop novel chronic inflammation modulators. PMID:26157801

Structure of a highly stable mutant of human fibroblast growth factor 1.

PubMed

Szlachcic, Anna; Zakrzewska, Małgorzata; Krowarsch, Daniel; Os, Vibeke; Helland, Ronny; Smalås, Arne O; Otlewski, Jacek

2009-01-01

Fibroblast growth factors (FGFs) are involved in diverse cellular processes such as cell migration, angiogenesis, osteogenesis, wound healing and embryonic and foetal development. Human acidic fibroblast growth factor (FGF-1) is the only member of the FGF family that binds with high affinity to all four FGF receptors and thus is considered to be the human mitogen with the broadest specificity. However, pharmacological applications of FGF-1 are limited owing to its low stability. It has previously been reported that the introduction of single mutations can significantly improve the stability of FGF-1 and its resistance to proteolytic degradation. Here, the structure of the Q40P/S47I/H93G triple mutant of FGF-1, which exhibits much higher stability, a prolonged half-life and enhanced mitogenic activity, is presented. Compared with the wild-type structure, three localized conformational changes in the stable triple mutant were observed, which is in agreement with the perfect energetic additivity of the single mutations described in a previous study. The huge change in FGF-1 stability (the denaturation temperature increased by 21.5 K, equivalent to DeltaDeltaG(den) = 24.3 kJ mol(-1)) seems to result from the formation of a short 3(10)-helix (position 40), an improvement in the propensity of amino acids to form beta-sheets (position 47) and the rearrangement of a local hydrogen-bond network (positions 47 and 93).

Structural, electronic, mechanical, and thermoelectric properties of a novel half Heusler compound HfPtPb

NASA Astrophysics Data System (ADS)

Kaur, Kulwinder; Rai, D. P.; Thapa, R. K.; Srivastava, Sunita

2017-07-01

We explore the structural, electronic, mechanical, and thermoelectric properties of a new half Heusler compound HfPtPb, an all metallic heavy element, recently proposed to be stable [Gautier et al., Nat. Chem. 7, 308 (2015)]. In this work, we employ density functional theory and semi-classical Boltzmann transport equations with constant relaxation time approximation. The mechanical properties, such as shear modulus, Young's modulus, elastic constants, Poisson's ratio, and shear anisotropy factor, have been investigated. The elastic and phonon properties reveal that this compound is mechanically and dynamically stable. Pugh's ratio and Frantsevich's ratio demonstrate its ductile behavior, and the shear anisotropic factor reveals the anisotropic nature of HfPtPb. The band structure predicts this compound to be a semiconductor with a band gap of 0.86 eV. The thermoelectric transport parameters, such as Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and lattice thermal conductivity, have been calculated as a function of temperature. The highest value of Seebeck coefficient is obtained for n-type doping at an optimal carrier concentration of 1.0 × 1020 e/cm3. We predict the maximum value of figure of merit (0.25) at 1000 K. Our investigation suggests that this material is an n-type semiconductor.

Stability of Iowa mutant and wild type Aβ-peptide aggregates

NASA Astrophysics Data System (ADS)

Alred, Erik J.; Scheele, Emily G.; Berhanu, Workalemahu M.; Hansmann, Ulrich H. E.

2014-11-01

Recent experiments indicate a connection between the structure of amyloid aggregates and their cytotoxicity as related to neurodegenerative diseases. Of particular interest is the Iowa Mutant, which causes early-onset of Alzheimer's disease. While wild-type Amyloid β-peptides form only parallel beta-sheet aggregates, the mutant also forms meta-stable antiparallel beta sheets. Since these structural variations may cause the difference in the pathological effects of the two Aβ-peptides, we have studied in silico the relative stability of the wild type and Iowa mutant in both parallel and antiparallel forms. We compare regular molecular dynamics simulations with such where the viscosity of the samples is reduced, which, we show, leads to higher sampling efficiency. By analyzing and comparing these four sets of all-atom molecular dynamics simulations, we probe the role of the various factors that could lead to the structural differences. Our analysis indicates that the parallel forms of both wild type and Iowa mutant aggregates are stable, while the antiparallel aggregates are meta-stable for the Iowa mutant and not stable for the wild type. The differences result from the direct alignment of hydrophobic interactions in the in-register parallel oligomers, making them more stable than the antiparallel aggregates. The slightly higher thermodynamic stability of the Iowa mutant fibril-like oligomers in its parallel organization over that in antiparallel form is supported by previous experimental measurements showing slow inter-conversion of antiparallel aggregates into parallel ones. Knowledge of the mechanism that selects between parallel and antiparallel conformations and determines their relative stability may open new avenues for the development of therapies targeting familial forms of early-onset Alzheimer's disease.

Designing heteropolymers to fold into unique structures via water-mediated interactions.

PubMed

Jamadagni, Sumanth N; Bosoy, Christian; Garde, Shekhar

2010-10-28

Hydrophobic homopolymers collapse into globular structures in water driven by hydrophobic interactions. Here we employ extensive molecular dynamics simulations to study the collapse of heteropolymers containing one or two pairs of oppositely charged monomers. We show that charging a pair of monomers can dramatically alter the most stable conformations from compact globular to more open hairpin-like. We systematically explore a subset of the sequence space of one- and two-charge-pair polymers, focusing on the locations of the charge pairs. Conformational stability is governed by a balance of hydrophobic interactions, hydration and interactions of charge groups, water-mediated charged-hydrophobic monomer repulsions, and other factors. As a result, placing charge pairs in the middle, away from the hairpin ends, leads to stable hairpin-like structures. Turning off the monomer-water attractions enhances hydrophobic interactions significantly leading to a collapse into compact globular structures even for two-charge-pair heteropolymers. In contrast, the addition of salt leads to open and extended structures, suggesting that solvation of charged monomer sites by salt ions dominates the salt-induced enhancement of hydrophobic interactions. We also test the ability of a predictive scheme based on the additivity of free energy of contact formation. The success of the scheme for symmetric two-charge-pair sequences and the failure for their flipped versions highlight the complexity of the heteropolymer conformation space and of the design problem. Collectively, our results underscore the ability of tuning water-mediated interactions to design stable nonglobular structures in water and present model heteropolymers for further studies in the extended thermodynamic space and in inhomogeneous environments.

Soil structural stability assessment with the fluidized bed, aggregate stability, and rainfall simulation on long-term tillage and crop rotation systems

USDA-ARS?s Scientific Manuscript database

The formation of stable soil aggregates is an important indicator of soil susceptibility to erosion and a factor defining soil health. On cropland, tillage practices and crop rotations have shown to control soil biophysical properties with potential consequences on erosion susceptibility. Thus, the ...

The Crystal Structure of Cobra Venom Factor, a Cofactor for C3- and C5-Convertase CVFBb

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

Krishnan, Vengadesan; Ponnuraj, Karthe; Xu, Yuanyuan

2009-05-26

Cobra venom factor (CVF) is a functional analog of human complement component C3b, the active fragment of C3. Similar to C3b, in human and mammalian serum, CVF binds factor B, which is then cleaved by factor D, giving rise to the CVFBb complex that targets the same scissile bond in C3 as the authentic complement convertases C4bC2a and C3bBb. Unlike the latter, CVFBb is a stable complex and an efficient C5 convertase. We solved the crystal structure of CVF, isolated from Naja naja kouthia venom, at 2.6 {angstrom} resolution. The CVF crystal structure, an intermediate between C3b and C3c, lacksmore » the TED domain and has the CUB domain in an identical position to that seen in C3b. The similarly positioned CUB and slightly displaced C345c domains of CVF could play a vital role in the formation of C3 convertases by providing important primary binding sites for factor B.« less

The crystal structure of cobra venom factor, a cofactor for C3- and C5-convertase CVFBb.

PubMed

Krishnan, Vengadesan; Ponnuraj, Karthe; Xu, Yuanyuan; Macon, Kevin; Volanakis, John E; Narayana, Sthanam V L

2009-04-15

Cobra venom factor (CVF) is a functional analog of human complement component C3b, the active fragment of C3. Similar to C3b, in human and mammalian serum, CVF binds factor B, which is then cleaved by factor D, giving rise to the CVFBb complex that targets the same scissile bond in C3 as the authentic complement convertases C4bC2a and C3bBb. Unlike the latter, CVFBb is a stable complex and an efficient C5 convertase. We solved the crystal structure of CVF, isolated from Naja naja kouthia venom, at 2.6 A resolution. The CVF crystal structure, an intermediate between C3b and C3c, lacks the TED domain and has the CUB domain in an identical position to that seen in C3b. The similarly positioned CUB and slightly displaced C345c domains of CVF could play a vital role in the formation of C3 convertases by providing important primary binding sites for factor B.

The Attitudes to Chocolate Questionnaire: psychometric properties and relationship to dimensions of eating.

PubMed

Müller, Jochen; Dettmer, Dorothee; Macht, Michael

2008-01-01

The aim of the present study was to evaluate the psychometric properties of the Attitudes to Chocolate Questionnaire (ACQ). We analyzed the factor structure of the ACQ by conducting exploratory and confirmatory factor analyses in a sample of healthy adults and a sample of dietician students. Further, the relationship between the resulting ACQ factors and dimensions of eating behavior, personality, emotionality, and tests of the pleasantness, sweetness, and intensity of sugar and chocolate was examined. The results yielded a clear two-factor structure of the ACQ: The first factor (guilt) was composed of items concerning negative consequences of chocolate eating including the feeling of guilt. The second factor (craving) comprised items related to craving and emotional chocolate eating. Guilt correlated significantly with "emotional eating", "restrained eating", and with neuroticism. Craving correlated significantly with "emotional eating" and "external eating", with neuroticism, and with the "difficulty identifying feelings" facet of the Toronto Alexithymia Scale; further, it correlated highly with the average reported chocolate consumption and with the ratings of the intensity of taste of sugar. In conclusion, results support the validity of the German version of the ACQ and showed a stable factor structure and a good internal consistency.

Antiretroviral Use Among Active Injection-Drug Users: The Role of Patient–Provider Engagement and Structural Factors

PubMed Central

Arnsten, Julia H.; Eldred, Lois J.; Wilkinson, James D.; Shade, Starley B.; Bohnert, Amy S.; Yang, Cui; Wissow, Lawrence S.; Purcell, David W.

2010-01-01

Abstract HIV-seropositive, active injection-drug users (IDUs), compared with other HIV populations, continue to have low rates of highly active antiretroviral therapy (HAART) use, contributing to disparities in their HIV health outcomes. We sought to identify individual-level, interpersonal, and structural factors associated with HAART use among active IDUs to inform comprehensive, contextually tailored intervention to improve the HAART use of IDUs. Prospective data from three semiannual assessments were combined, and logistic general estimating equations were used to identify variables associated with taking HAART 6 months later. Participants were a community sample of HIV-seropositive, active IDUs enrolled in the INSPIRE study, a U.S. multisite (Baltimore, Miami, New York, San Francisco) prevention intervention. The analytic sample included 1,225 observations, and comprised 62% males, 75% active drug users, 75% non-Hispanic blacks, and 55% with a CD4 count <350; 48% reported HAART use. Adjusted analyses indicated that the later HAART use of IDUs was independently predicted by patient–provider engagement, stable housing, medical coverage, and more HIV primary care visits. Significant individual factors included not currently using drugs and a positive attitude about HAART benefits even if using illicit drugs. Those who reported patient-centered interactions with their HIV primary care provider had a 45% greater odds of later HAART use, and those with stable housing had twofold greater odds. These findings suggest that interventions to improve the HIV treatment of IDUs and to reduce their HIV health disparities should be comprehensive, promoting better patient–provider engagement, stable housing, HAART education with regard to illicit drug use, and integration of drug-abuse treatment with HIV primary care. PMID:20578910

Latent structure of the Wisconsin Card Sorting Test: a confirmatory factor analytic study.

PubMed

Greve, Kevin W; Stickle, Timothy R; Love, Jeffrey M; Bianchini, Kevin J; Stanford, Matthew S

2005-05-01

The present study represents the first large scale confirmatory factor analysis of the Wisconsin Card Sorting Test (WCST). The results generally support the three factor solutions reported in the exploratory factor analysis literature. However, only the first factor, which reflects general executive functioning, is statistically sound. The secondary factors, while likely reflecting meaningful cognitive abilities, are less stable except when all subjects complete all 128 cards. It is likely that having two discontinuation rules for the WCST has contributed to the varied factor analytic solutions reported in the literature and early discontinuation may result in some loss of useful information. Continued multivariate research will be necessary to better clarify the processes underlying WCST performance and their relationships to one another.

Some dissociating factors in the analysis of structural and functional progressive damage in open-angle glaucoma.

PubMed

Hudson, C J W; Kim, L S; Hancock, S A; Cunliffe, I A; Wild, J M

2007-05-01

To identify the presence, and origin, of any "dissociating factors" inherent to the techniques for evaluating progression that mask the relationship between structural and functional progression in open-angle glaucoma (OAG). 23 patients (14 with OAG and 9 with ocular hypertension (OHT)) who had received serial Heidelberg Retina Tomograph (HRT II) and Humphrey Field Analyser (HFA) examinations for >or=5 years (mean 78.4 months (SD 9.5), range 60-101 months) were identified. Evidence of progressive disease was retrospectively evaluated in one eye of each patient using the Topographic Change Analysis (TCA) and Glaucoma Progression Analysis (GPA) for the HRT II and HFA, respectively. Six patients were stable by both techniques; four exhibited both structural and functional progression; seven exhibited structural progression, only, and six showed functional progression, only. Three types of dissociating factors were identified. TCA failed to identify progressive structural damage in the presence of advanced optic nerve head damage. GPA failed to identify progressive functional damage at stimulus locations, with sensitivities exhibiting test-retest variability beyond the maximum stimulus luminance of the perimeter, and where a perimetric learning effect was apparent. The three dissociating factors accounted for nine of the 13 patients who exhibited a lack of concordance between structural and functional progressive damage.

Transfer Learning to Accelerate Interface Structure Searches

NASA Astrophysics Data System (ADS)

Oda, Hiromi; Kiyohara, Shin; Tsuda, Koji; Mizoguchi, Teruyasu

2017-12-01

Interfaces have atomic structures that are significantly different from those in the bulk, and play crucial roles in material properties. The central structures at the interfaces that provide properties have been extensively investigated. However, determination of even one interface structure requires searching for the stable configuration among many thousands of candidates. Here, a powerful combination of machine learning techniques based on kriging and transfer learning (TL) is proposed as a method for unveiling the interface structures. Using the kriging+TL method, thirty-three grain boundaries were systematically determined from 1,650,660 candidates in only 462 calculations, representing an increase in efficiency over conventional all-candidate calculation methods, by a factor of approximately 3,600.

Effects of proline cis-trans isomerization on TB domain secondary structure.

PubMed Central

Yuan, X.; Werner, J. M.; Knott, V.; Handford, P. A.; Campbell, I. D.; Downing, K.

1998-01-01

The transforming growth factor beta (TGF-beta) binding protein-like (TB) domain is found principally in proteins localized to extracellular matrix fibrils, including human fibrillin-1, the defective protein in the Marfan syndrome. Analysis of the nuclear magnetic resonance (NMR) data for the sixth TB module from human fibrillin-1 has revealed the existence of two stable conformers that differ in the isomerization states of two proline residues. Unusually, the two isoforms do not readily interconvert and are stable on the time scale of milliseconds. We have computed independent structures of the major and minor conformers of TB6 to assess how the domain fold adjusts to incorporate alternatively cis- or trans-prolines. Based on previous observations, it has been suggested that multiple conformers can only be accommodated in flexible regions of protein structure. In contrast, P22, which exists in trans in the major form and cis in the minor form of TB6, is in a rigid region of the domain, which is confirmed by backbone dynamics measurements. Overall, the structures of the major and minor conformers are similar. However, the secondary structure topologies of the two forms differ as a direct consequence of the changes in proline conformation. PMID:9792099

How do bendy straws bend? A study of re-configurability of multi-stable corrugated shells

NASA Astrophysics Data System (ADS)

Bende, Nakul; Selden, Sarah; Evans, Arthur; Santangelo, Christian; Hayward, Ryan

Shape programmable systems have evolved to allow for reconfiguration of structures through a variety of mechanisms including swelling, stress-relaxation, and thermal expansion. Particularly, there has been a recent interest in systems that exhibit bi-stability or multi-stability to achieve transformation between two or more pre-programmed states. Here, we study the ubiquitous architecture of corrugated shells, such as drinking straws or bellows, which has been well known for centuries. Some of these structures exhibit almost continuous stability amongst a wide range of reconfigurable shapes, but the underlying mechanisms are not well understood. To understand multi-stability in `bendy-straw' structures, we study the unit bi-conical segment using experiments and finite element modeling to elucidate the key geometrical and mechanical factors responsible for its multi-stability. The simple transformations of a unit segment - a change in length or angle can impart complex re-configurability of a structure containing many of these units. The fundamental understanding provided of this simple multi-stable building block could yield improvements in shape re-configurability for a wide array of applications such as corrugated medical tubing, robotics, and deployable structures. NSF EFRI ODISSEI-1240441.

Dynamics and control of twisting bi-stable structures

NASA Astrophysics Data System (ADS)

Arrieta, Andres F.; van Gemmeren, Valentin; Anderson, Aaron J.; Weaver, Paul M.

2018-02-01

Compliance-based morphing structures have the potential to offer large shape adaptation, high stiffness and low weight, while reducing complexity, friction, and scalability problems of mechanism based systems. A promising class of structure that enables these characteristics are multi-stable structures given their ability to exhibit large deflections and rotations without the expensive need for continuous actuation, with the latter only required intermittently. Furthermore, multi-stable structures exhibit inherently fast response due to the snap-through instability governing changes between stable states, enabling rapid configuration switching between the discrete number of programmed shapes of the structure. In this paper, the design and utilisation of the inherent nonlinear dynamics of bi-stable twisting I-beam structures for actuation with low strain piezoelectric materials is presented. The I-beam structure consists of three compliant components assembled into a monolithic single element, free of moving parts, and showing large deflections between two stable states. Finite element analysis is utilised to uncover the distribution of strain across the width of the flange, guiding the choice of positioning for piezoelectric actuators. In addition, the actuation authority is maximised by calculating the generalised coupling coefficient for different positions of the piezoelectric actuators. The results obtained are employed to tailor and test I-beam designs exhibiting desired large deflection between stable states, while still enabling the activation of snap-through with the low strain piezoelectric actuators. To this end, the dynamic response of the I-beams to piezoelectric excitation is investigated, revealing that resonant excitations are insufficient to dynamically trigger snap-through. A novel bang-bang control strategy, which exploits the nonlinear dynamics of the structure successfully triggers both single and constant snap-through between the stable states of the bi-stable twisting I-beam structures. The obtained optimal piezoelectric actuator positioning is not necessarily intuitive and when used with the proposed dynamic actuation strategy serve as a blueprint for the actuation of such multi-stable compliant structures to produce fast and large deflections with highly embeddable actuators. This class of structures has potential applications in aerospace systems and soft/compliant robotics.

Reproducing the hierarchy of disorder for Morpho-inspired, broad-angle color reflection

NASA Astrophysics Data System (ADS)

Song, Bokwang; Johansen, Villads Egede; Sigmund, Ole; Shin, Jung H.

2017-04-01

The scales of Morpho butterflies are covered with intricate, hierarchical ridge structures that produce a bright, blue reflection that remains stable across wide viewing angles. This effect has been researched extensively, and much understanding has been achieved using modeling that has focused on the positional disorder among the identical, multilayered ridges as the critical factor for producing angular independent color. Realizing such positional disorder of identical nanostructures is difficult, which in turn has limited experimental verification of different physical mechanisms that have been proposed. In this paper, we suggest an alternative model of inter-structural disorder that can achieve the same broad-angle color reflection, and is applicable to wafer-scale fabrication using conventional thin film technologies. Fabrication of a thin film that produces pure, stable blue across a viewing angle of more than 120 ° is demonstrated, together with a robust, conformal color coating.

Atomic sites and stability of Cs+ captured within zeolitic nanocavities

PubMed Central

Yoshida, Kaname; Toyoura, Kazuaki; Matsunaga, Katsuyuki; Nakahira, Atsushi; Kurata, Hiroki; Ikuhara, Yumi H.; Sasaki, Yukichi

2013-01-01

Zeolites have potential application as ion-exchangers, catalysts and molecular sieves. Zeolites are once again drawing attention in Japan as stable adsorbents and solidification materials of fission products, such as 137Cs+ from damaged nuclear-power plants. Although there is a long history of scientific studies on the crystal structures and ion-exchange properties of zeolites for practical application, there are still open questions, at the atomic-level, on the physical and chemical origins of selective ion-exchange abilities of different cations and detailed atomic structures of exchanged cations inside the nanoscale cavities of zeolites. Here, the precise locations of Cs+ ions captured within A-type zeolite were analyzed using high-resolution electron microscopy. Together with theoretical calculations, the stable positions of absorbed Cs+ ions in the nanocavities are identified, and the bonding environment within the zeolitic framework is revealed to be a key factor that influences the locations of absorbed cations. PMID:23949184

The structural stability of lunar lava tubes

NASA Astrophysics Data System (ADS)

Blair, David M.; Chappaz, Loic; Sood, Rohan; Milbury, Colleen; Bobet, Antonio; Melosh, H. Jay; Howell, Kathleen C.; Freed, Andrew M.

2017-01-01

Mounting evidence from the SELENE, LRO, and GRAIL spacecraft suggests the presence of vacant lava tubes under the surface of the Moon. GRAIL evidence, in particular, suggests that some may be more than a kilometer in width. Such large sublunarean structures would be of great benefit to future human exploration of the Moon, providing shelter from the harsh environment at the surface-but could empty lava tubes of this size be stable under lunar conditions? And what is the largest size at which they could remain structurally sound? We address these questions by creating elasto-plastic finite element models of lava tubes using the Abaqus modeling software and examining where there is local material failure in the tube's roof. We assess the strength of the rock body using the Geological Strength Index method with values appropriate to the Moon, assign it a basaltic density derived from a modern re-analysis of lunar samples, and assume a 3:1 width-to-height ratio for the lava tube. Our results show that the stability of a lava tube depends on its width, its roof thickness, and whether the rock comprising the structure begins in a lithostatic or Poisson stress state. With a roof 2 m thick, lava tubes a kilometer or more in width can remain stable, supporting inferences from GRAIL observations. The theoretical maximum size of a lunar lava tube depends on a variety of factors, but given sufficient burial depth (500 m) and an initial lithostatic stress state, our results show that lava tubes up to 5 km wide may be able to remain structurally stable.

Computational Modeling of Allosteric Regulation in the Hsp90 Chaperones: A Statistical Ensemble Analysis of Protein Structure Networks and Allosteric Communications

PubMed Central

Blacklock, Kristin; Verkhivker, Gennady M.

2014-01-01

A fundamental role of the Hsp90 chaperone in regulating functional activity of diverse protein clients is essential for the integrity of signaling networks. In this work we have combined biophysical simulations of the Hsp90 crystal structures with the protein structure network analysis to characterize the statistical ensemble of allosteric interaction networks and communication pathways in the Hsp90 chaperones. We have found that principal structurally stable communities could be preserved during dynamic changes in the conformational ensemble. The dominant contribution of the inter-domain rigidity to the interaction networks has emerged as a common factor responsible for the thermodynamic stability of the active chaperone form during the ATPase cycle. Structural stability analysis using force constant profiling of the inter-residue fluctuation distances has identified a network of conserved structurally rigid residues that could serve as global mediating sites of allosteric communication. Mapping of the conformational landscape with the network centrality parameters has demonstrated that stable communities and mediating residues may act concertedly with the shifts in the conformational equilibrium and could describe the majority of functionally significant chaperone residues. The network analysis has revealed a relationship between structural stability, global centrality and functional significance of hotspot residues involved in chaperone regulation. We have found that allosteric interactions in the Hsp90 chaperone may be mediated by modules of structurally stable residues that display high betweenness in the global interaction network. The results of this study have suggested that allosteric interactions in the Hsp90 chaperone may operate via a mechanism that combines rapid and efficient communication by a single optimal pathway of structurally rigid residues and more robust signal transmission using an ensemble of suboptimal multiple communication routes. This may be a universal requirement encoded in protein structures to balance the inherent tension between resilience and efficiency of the residue interaction networks. PMID:24922508

Computational modeling of allosteric regulation in the hsp90 chaperones: a statistical ensemble analysis of protein structure networks and allosteric communications.

PubMed

Blacklock, Kristin; Verkhivker, Gennady M

2014-06-01

A fundamental role of the Hsp90 chaperone in regulating functional activity of diverse protein clients is essential for the integrity of signaling networks. In this work we have combined biophysical simulations of the Hsp90 crystal structures with the protein structure network analysis to characterize the statistical ensemble of allosteric interaction networks and communication pathways in the Hsp90 chaperones. We have found that principal structurally stable communities could be preserved during dynamic changes in the conformational ensemble. The dominant contribution of the inter-domain rigidity to the interaction networks has emerged as a common factor responsible for the thermodynamic stability of the active chaperone form during the ATPase cycle. Structural stability analysis using force constant profiling of the inter-residue fluctuation distances has identified a network of conserved structurally rigid residues that could serve as global mediating sites of allosteric communication. Mapping of the conformational landscape with the network centrality parameters has demonstrated that stable communities and mediating residues may act concertedly with the shifts in the conformational equilibrium and could describe the majority of functionally significant chaperone residues. The network analysis has revealed a relationship between structural stability, global centrality and functional significance of hotspot residues involved in chaperone regulation. We have found that allosteric interactions in the Hsp90 chaperone may be mediated by modules of structurally stable residues that display high betweenness in the global interaction network. The results of this study have suggested that allosteric interactions in the Hsp90 chaperone may operate via a mechanism that combines rapid and efficient communication by a single optimal pathway of structurally rigid residues and more robust signal transmission using an ensemble of suboptimal multiple communication routes. This may be a universal requirement encoded in protein structures to balance the inherent tension between resilience and efficiency of the residue interaction networks.

Memory effects in soap film arrangements

NASA Astrophysics Data System (ADS)

Vandewalle, Nicolas; Dorbolo, Stephane; Lumay, Geoffroy; Schockmel, Julien; Noirhomme, Martial

2012-02-01

We report experiments on soap film configurations in a triangular prism for which the shape factor can be changed continuously. Two stable configurations can be observed for a range of the shape factor h. A hysteretic behaviour is found, due to the occurence of another local minima in the free energy. Experiments demonstrate that soap films can be trapped in a particular configuration being different from a global surface minimization. This metastability can be evidenced from a geometrical model based on idealized structures. Depending on the configuration, providing clues on the structural relaxations taking place into 3D foams, such as T1 rearrangements. The composition of the liquid is also investigated leading to dynamical picture of the transition. (Phys. Rev. E 83, 021403 (2011))

Training the elderly on the ability factors of spatial orientation and inductive reasoning.

PubMed

Willis, S L; Schaie, K W

1986-09-01

We examined the effects of cognitive training with elderly participants from the Seattle Longitudinal Study. Subjects were classified as having remained stable or having declined over the previous 14-year interval on each of two primary abilities, spatial orientation and inductive reasoning. Subjects who had declined on one of these abilities received training on that ability; subjects who had declined on both abilities or who had remained stable on both were randomly assigned to the spatial orientation or inductive reasoning training programs. Training outcomes were examined within an ability-measurement framework with empirically determined factorial structure. Significant training effects, at the level of the latent ability constructs, occurred for both spatial orientation and inductive reasoning. These effects were general, in that no significant interactions with decline status or gender were found. Thus, training interventions were effective both in remediating cognitive decline on the target abilities and in improving the performance of stable subjects.

Hierarchical structure in sharply divided phase space for the piecewise linear map

NASA Astrophysics Data System (ADS)

Akaishi, Akira; Aoki, Kazuki; Shudo, Akira

2017-05-01

We have studied a two-dimensional piecewise linear map to examine how the hierarchical structure of stable regions affects the slow dynamics in Hamiltonian systems. In the phase space there are infinitely many stable regions, each of which is polygonal-shaped, and the rest is occupied by chaotic orbits. By using symbolic representation of stable regions, a procedure to compute the edges of the polygons is presented. The stable regions are hierarchically distributed in phase space and the edges of the stable regions show the marginal instability. The cumulative distribution of the recurrence time obeys a power law as ˜t-2 , the same as the one for the system with phase space, which is composed of a single stable region and chaotic components. By studying the symbol sequence of recurrence trajectories, we show that the hierarchical structure of stable regions has no significant effect on the power-law exponent and that only the marginal instability on the boundary of stable regions is responsible for determining the exponent. We also discuss the relevance of the hierarchical structure to those in more generic chaotic systems.

Promyelocytic leukemia bodies tether to early endosomes during mitosis.

PubMed

Palibrk, Vuk; Lång, Emma; Lång, Anna; Schink, Kay Oliver; Rowe, Alexander D; Bøe, Stig Ove

2014-01-01

During mitosis the nuclear envelope breaks down, leading to potential interactions between cytoplasmic and nuclear components. PML bodies are nuclear structures with tumor suppressor and antiviral functions. Early endosomes, on the other hand, are cytoplasmic vesicles involved in transport and growth factor signaling. Here we demonstrate that PML bodies form stable interactions with early endosomes immediately following entry into mitosis. The 2 compartments remain stably associated throughout mitosis and dissociate in the cytoplasm of newly divided daughter cells. We also show that a minor subset of PML bodies becomes anchored to the mitotic spindle poles during cell division. The study demonstrates a stable mitosis-specific interaction between a cytoplasmic and a nuclear compartment.

Mental health trajectories among women in Australia as they age.

PubMed

Tran, Thach; Hammarberg, Karin; Ryan, Joanne; Lowthian, Judy; Freak-Poli, Rosanne; Owen, Alice; Kirkman, Maggie; Curtis, Andrea; Rowe, Heather; Brown, Helen; Ward, Stephanie; Britt, Carlene; Fisher, Jane

2018-05-23

To ascertain the trajectories of mental health among women in Australia assessed in repeat waves from their early 70 s to the end of their lives or their mid 80 s. Secondary analysis of data contributed by the 1921-26 cohort of the Australian Longitudinal Study of Women's Health Waves 1-6. Primary outcome was the 4-item SF-36 Vitality Subscale, which assesses mental health as life satisfaction, social participation, energy and enthusiasm. Structural, individual and intermediary factors were assessed using study-specific and standardised measures. Trajectories were identified using Growth Mixture Modelling and associations with baseline characteristics with Structural Equation Modelling. 12,432 women completed Survey One. Three mental health trajectories: stable high (77%); stable low (18.2%) and declining from high to low (4.8%) were identified. Compared to the stable high group, women in the stable low group were significantly less physically active, had more nutritional risks, more recent adverse life events, fewer social interactions and less social support, reported more stress and were more likely to have a serious illness or disability at Survey One. The declining group had similar characteristics to the stable high group, but were significantly more likely to report at baseline that they had experienced recent financial, physical and emotional elder abuse. These interact, but not directly with socioeconomic position and marital status. Mental health among older women is related to social relationships, general health, access to physical activity and healthy nutrition, coincidental adverse life events and experiences of interpersonal violence, in particular elder abuse.

Transition Behaviors of Configurations of Colloidal Particles at a Curved Oil-Water Interface

PubMed Central

Lee, Mina; Xia, Ming; Park, Bum Jun

2016-01-01

We studied the transition behaviors of colloidal arrangements confined at a centro-symmetrically curved oil-water interface. We found that assemblies composed of several colloidal particles at the curved interface exhibit at least two unique patterns that can be attributed to two factors: heterogeneity of single-colloid self-potential and assembly kinetics. The presence of the two assembly structures indicates that an essential energy barrier between the two structures exists and that one of the structures is kinetically stable. This energy barrier can be overcome via external stimuli (e.g., convection and an optical force), leading to dynamic transitions of the assembly patterns. PMID:28773263

Capturing the Interaction Potential of Amyloidogenic Proteins

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

Javid, Nadeem; Vogtt, Karsten; Winter, Roland

2007-07-13

Experimentally derived static structure factors obtained for the aggregation-prone protein insulin were analyzed with a statistical mechanical model based on the Derjaguin-Landau-Verwey-Overbeek potential. The data reveal that the protein self-assembles into equilibrium clusters already at low concentrations. Furthermore, striking differences regarding interaction forces between aggregation-prone proteins such as insulin in the preaggregated regime and natively stable globular proteins are found.

Theoretical and experimental study of the conformational and vibrational properties of benzoin

NASA Astrophysics Data System (ADS)

Pawelka, Zbignew; Kryachko, Eugene S.; Zeegers-Huyskens, Thérèse

2003-02-01

The conformational and vibrational properties of benzoin are theoretically studied at the B3LYP/6-31+G(d,p) computational level. Three lower energy stable structures are found on its potential energy surface. The two first structures correspond to cis- and trans-benzoin. The cis isomer, stabilized by an intramolecular OH⋯O hydrogen bond, is more favorable by 3.4 kcal mol -1 over the trans isomer. The third structure refers to the dienol tautomer ( cis-stilbendiol) which is less stable by 7.6 kcal mol -1. In carbon tetrachloride, benzoin is in the cis conformation. The calculated vibrational frequencies are compared with the experimental ones. When the ν(OH) and ν(CH) vibrations are corrected for anharmonicities, an average scaling factor of 0.980 is deduced. The IR and Raman spectra of solid benzoin are analyzed as well and discussed in terms of the structure determined by X-ray diffraction [Acta crystallogr. B 36 (1980) 2832]. The isotopic ratio ν(OH)/ ν(OD) reflects the weakness of the intramolecular hydrogen bond in solution and of the intermolecular hydrogen bond in the solid state. This weakness can be accounted for by the great departure of the hydrogen bond from linearity.

Jealousy Graphs: Structure and Complexity of Decentralized Stable Matching

DTIC Science & Technology

2013-01-01

REPORT Jealousy Graphs: Structure and Complexity of Decentralized Stable Matching 14. ABSTRACT 16. SECURITY CLASSIFICATION OF: The stable matching...Franceschetti 858-822-2284 3. DATES COVERED (From - To) Standard Form 298 (Rev 8/98) Prescribed by ANSI Std. Z39.18 - Jealousy Graphs: Structure and...market. Using this structure, we are able to provide a ner analysis of the complexity of a subclass of decentralized matching markets. Jealousy

Recent development in deciphering the structure of luminescent silver nanodots

NASA Astrophysics Data System (ADS)

Choi, Sungmoon; Yu, Junhua

2017-05-01

Matrix-stabilized silver clusters and stable luminescent few-atom silver clusters, referred to as silver nanodots, show notable difference in their photophysical properties. We present recent research on deciphering the nature of silver clusters and nanodots and understanding the factors that lead to variations in luminescent mechanisms. Due to their relatively simple structure, the matrix-stabilized clusters have been well studied. However, the single-stranded DNA (ssDNA)-stabilized silver nanodots that show the most diverse emission wavelengths and the best photophysical properties remain mysterious species. It is clear that their photophysical properties highly depend on their protection scaffolds. Analyses from combinations of high-performance liquid chromatography, inductively coupled plasma-atomic emission spectroscopy, electrophoresis, and mass spectrometry indicate that about 10 to 20 silver atoms form emissive complexes with ssDNA. However, it is possible that not all of the silver atoms in the complex form effective emission centers. Investigation of the nanodot structure will help us understand why luminescent silver nanodots are stable in aqueous solution and how to further improve their chemical and photophysical properties.

A longitudinal, population-based twin study of avoidant and obsessive-compulsive personality disorder traits from early to middle adulthood

PubMed Central

Gjerde, L. C.; Czajkowski, N.; Røysamb, E.; Ystrom, E.; Tambs, K.; Aggen, S. H.; Ørstavik, R. E.; Kendler, K. S.; Reichborn-Kjennerud, T.; Knudsen, G. P.

2015-01-01

Background The phenotypic stability of avoidant personality disorder (AVPD) and obsessive-compulsive personality disorder (OCPD) has previously been found to be moderate. However, little is known about the longitudinal structure of genetic and environmental factors for these disorders separately and jointly, and to what extent genetic and environmental factors contribute to their stability. Method AVPD and OCPD criteria were assessed using the Structured Interview for DSM-IV Personality in 2793 young adult twins (1385 pairs, 23 singletons) from the Norwegian Institute of Public Health Twin Panel at wave 1 and 2282 (986 pairs, 310 singletons) of these on average 10 years later at wave 2. Longitudinal biometric models were fitted to AVPD and OCPD traits. Results For twins who participated at both time-points, the number of endorsed sub-threshold criteria for both personality disorders (PDs) decreased 31% from wave 1 to wave 2. Phenotypic correlations between waves were 0.54 and 0.37 for AVPD and OCPD, respectively. The heritability estimates of the stable PD liabilities were 0.67 for AVPD and 0.53 for OCPD. The genetic correlations were 1.00 for AVPD and 0.72 for OCPD, while the unique environmental influences correlated 0.26 and 0.23, respectively. The correlation between the stable AVPD and OCPD liabilities was 0.39 of which 63% was attributable to genetic influences. Shared environmental factors did not significantly contribute to PD variance at either waves 1 or 2. Conclusion Phenotypic stability was moderate for AVPD and OCPD traits, and genetic factors contributed more than unique environmental factors to the stability both within and across phenotypes. PMID:26273730

A longitudinal, population-based twin study of avoidant and obsessive-compulsive personality disorder traits from early to middle adulthood.

PubMed

Gjerde, L C; Czajkowski, N; Røysamb, E; Ystrom, E; Tambs, K; Aggen, S H; Ørstavik, R E; Kendler, K S; Reichborn-Kjennerud, T; Knudsen, G P

2015-12-01

The phenotypic stability of avoidant personality disorder (AVPD) and obsessive-compulsive personality disorder (OCPD) has previously been found to be moderate. However, little is known about the longitudinal structure of genetic and environmental factors for these disorders separately and jointly, and to what extent genetic and environmental factors contribute to their stability. AVPD and OCPD criteria were assessed using the Structured Interview for DSM-IV Personality in 2793 young adult twins (1385 pairs, 23 singletons) from the Norwegian Institute of Public Health Twin Panel at wave 1 and 2282 (986 pairs, 310 singletons) of these on average 10 years later at wave 2. Longitudinal biometric models were fitted to AVPD and OCPD traits. For twins who participated at both time-points, the number of endorsed sub-threshold criteria for both personality disorders (PDs) decreased 31% from wave 1 to wave 2. Phenotypic correlations between waves were 0.54 and 0.37 for AVPD and OCPD, respectively. The heritability estimates of the stable PD liabilities were 0.67 for AVPD and 0.53 for OCPD. The genetic correlations were 1.00 for AVPD and 0.72 for OCPD, while the unique environmental influences correlated 0.26 and 0.23, respectively. The correlation between the stable AVPD and OCPD liabilities was 0.39 of which 63% was attributable to genetic influences. Shared environmental factors did not significantly contribute to PD variance at either waves 1 or 2. Phenotypic stability was moderate for AVPD and OCPD traits, and genetic factors contributed more than unique environmental factors to the stability both within and across phenotypes.

Spectroscopic and molecular docking studies on N,N-di-tert-butoxycarbonyl (Boc)-2-amino pyridine: A potential bioactive agent for lung cancer treatment

NASA Astrophysics Data System (ADS)

Mohamed Asath, R.; Premkumar, R.; Mathavan, T.; Milton Franklin Benial, A.

2017-09-01

Potential energy surface scan was performed and the most stable molecular structure of the N,N-di-tert-butoxycarbonyl (Boc)-2-amino pyridine (DBAP) molecule was predicted. The most stable molecular structure of the molecule was optimized using B3LYP method with cc-pVTZ basis set. Anticancer activity of the DBAP molecule was evaluated by molecular docking analysis. The structural parameters and vibrational wavenumbers were calculated for the optimized molecular structure. The experimental and theoretical wavenumbers were assigned and compared. Ultraviolet-Visible spectrum was simulated and validated experimentally. The molecular electrostatic potential surface was simulated and Fukui function calculations were also carried out to investigate the reactive nature of the DBAP molecule. The natural bond orbital analysis was also performed to probe the intramolecular interactions and confirm the bioactivity of the DBAP molecule. The molecular docking analysis reveals the better inhibitory nature of the DBAP molecule against the epidermal growth factor receptor (EGFR) protein which causes lung cancer. Hence, the present study unveils the structural and bioactive nature of the title molecule. The DBAP molecule was identified as a potential inhibitor against the lung cancer which may be useful in further development of drug designing in the treatment of lung cancer.

Genome accessibility is widely preserved and locally modulated during mitosis

PubMed Central

Hsiung, Chris C.-S.; Morrissey, Christapher S.; Udugama, Maheshi; Frank, Christopher L.; Keller, Cheryl A.; Baek, Songjoon; Giardine, Belinda; Crawford, Gregory E.; Sung, Myong-Hee; Hardison, Ross C.

2015-01-01

Mitosis entails global alterations to chromosome structure and nuclear architecture, concomitant with transient silencing of transcription. How cells transmit transcriptional states through mitosis remains incompletely understood. While many nuclear factors dissociate from mitotic chromosomes, the observation that certain nuclear factors and chromatin features remain associated with individual loci during mitosis originated the hypothesis that such mitotically retained molecular signatures could provide transcriptional memory through mitosis. To understand the role of chromatin structure in mitotic memory, we performed the first genome-wide comparison of DNase I sensitivity of chromatin in mitosis and interphase, using a murine erythroblast model. Despite chromosome condensation during mitosis visible by microscopy, the landscape of chromatin accessibility at the macromolecular level is largely unaltered. However, mitotic chromatin accessibility is locally dynamic, with individual loci maintaining none, some, or all of their interphase accessibility. Mitotic reduction in accessibility occurs primarily within narrow, highly DNase hypersensitive sites that frequently coincide with transcription factor binding sites, whereas broader domains of moderate accessibility tend to be more stable. In mitosis, proximal promoters generally maintain their accessibility more strongly, whereas distal regulatory elements tend to lose accessibility. Large domains of DNA hypomethylation mark a subset of promoters that retain accessibility during mitosis and across many cell types in interphase. Erythroid transcription factor GATA1 exerts site-specific changes in interphase accessibility that are most pronounced at distal regulatory elements, but has little influence on mitotic accessibility. We conclude that features of open chromatin are remarkably stable through mitosis, but are modulated at the level of individual genes and regulatory elements. PMID:25373146

Structure, stability, thermodynamic properties, and IR spectra of the protonated water decamer H+(H2O)10.

PubMed

Karthikeyan, S; Kim, Kwang S

2009-08-13

Protonated water clusters H+(H2O)n favor two-dimensional (2D) structures for n < or = 7 at low temperatures. At 0 K, the 2D and three-dimensional (3D) structures for n = 8 are almost isoenergetic, and the 3D structures for n > 9 tend to be more stable. However, for n = 9, the netlike structures are likely to be more stable above 150 K. In this regard, we investigate the case of n = 10 to find which structure is more stable between the 3D structure and the netlike structure around 150 and 250 K. We use density functional theory, Møller-Plesset second-order perturbation theory, and coupled cluster theory with single, double, and perturbative triple excitations (CCSD(T)). At the complete basis set limit for the CCSD(T) level of theory, three isomers of 3D cage structure are much more stable in zero point energy corrected binding energy and in free binding energies at 150 K than the lowest energy netlike structures, while the netlike structure would be more stable around approximately 250 K. The predicted vibrational spectra are in good agreement with the experiment. One of the three isomers explains the experimental IR observation of an acceptor (A) type peak of a dangling hydrogen atom.

Measurement invariance across Genders on the Childhood Illness Attitude Scales (CIAS).

PubMed

Thorisdottir, Audur S; Villadsen, Anna; LeBouthillier, Daniel M; Rask, Charlotte Ulrikka; Wright, Kristi D; Walker, John R; Feldgaier, Steven; Asmundson, Gordon J G

2017-07-01

The Childhood Illness Attitude Scales (CIAS) were created as a developmentally appropriate measure for symptoms of health anxiety (HA) in school-aged children. Despite overall sound psychometric properties reported in previous studies, more comprehensive examination of the latent structure and potential response bias in the CIAS is needed. The purpose of the present study was to cross-validate the latent structure of the CIAS across genders and to examine gender-specific variations in CIAS scores. The sample comprised data from 602 Canadian and Danish school-aged children (M age =10.54, SD=0.99; 52.5% girls). Confirmatory factor analyses were conducted to test 3-, modified 3-, and 4-factor models in both samples. Multigroup confirmatory factor analysis was performed to test factor structure invariance across boys and girls in a combined sample. Differential Item Functioning (DIF) was assessed using test characteristic curves. A modified 3-factor solution (i.e., fears=11 items, help-seeking=6 items, and symptom effects=4 items) provided the best fit to the data (χ 2 (364, N=602)=681.7, p<0.001; χ 2 /df=1.803; RMSEA=0.037; CFI=0.926). The factor structure was stable, well-fitting, and indicated measurement invariance across groups. DIF analyses revealed no gender-based response bias at the scale level. Results support a revised 3-factor version of the CIAS that can be used with confidence to assess symptoms of HA in school-aged boys and girls. Copyright © 2017 Elsevier Inc. All rights reserved.

New two-dimensional V-V binary compounds with a honeycomb-like structure: a first-principles study

NASA Astrophysics Data System (ADS)

Xiao, Wen-Zhi; Xiao, Gang; Rong, Qing-Yan; Wang, Ling-Ling

2018-03-01

We systematically search for the stable structures of two-dimensional (2D) V-V binary compounds with honeycomb-like structure by using the first-principles calculation. We identify 26 stable structures out of 54 2D V-V compounds based on various assessments of stabilities: total energy, thermodynamics, and mechanics. Among them, 12 2D V-V compounds are previously unrecognized structures. For each class V-V isomer, the most stable structures are found to be β-AsP, β-SbAs, α-BiAs, α-BiSb, α 2-SbP, and α 2-BiP. For all isomers of the AsP, they are always stable, and hence PAs monolayer is most likely to be prepared experimentally. All the stable structures are semiconductors with bandgaps ranging from 0.06 eV to 2.52 eV at the Heyd-Scuseria-Ernzerhof level. Therefore, they are potential materials for versatile semiconductor devices. Our findings provide a new clue to facilitate the design of 2D materials for potential applications.

Identifying the structure of group correlation in the Korean financial market

NASA Astrophysics Data System (ADS)

Ahn, Sanghyun; Choi, Jaewon; Lim, Gyuchang; Cha, Kil Young; Kim, Sooyong; Kim, Kyungsik

2011-06-01

We investigate the structure of the cross-correlation in the Korean stock market. We analyze daily cross-correlations between price fluctuations of 586 different Korean stock entities for the 6-year time period from 2003 to 2008. The main purpose is to investigate the structure of group correlation and its stability by undressing the market-wide effect using the Markowitz multi-factor model and the network-based approach. We find the explicit list of significant firms in the few largest eigenvectors from the undressed correlation matrix. We also observe that each contributor is involved in the same business sectors. The structure of group correlation can not remain constant during each 1-year time period with different starting points, whereas only two largest eigenvectors are stable for 6 years 8-9 eigenvectors remain stable for half-year. The structure of group correlation in the Korean financial market is disturbed during a sufficiently short time period even though the group correlation exists as an ensemble for the 6-year time period in the evolution of the system. We verify the structure of group correlation by applying a network-based approach. In addition, we examine relations between market capitalization and businesses. The Korean stock market shows a different behavior compared to mature markets, implying that the KOSPI is a target for short-positioned investors.

Cerebral vascular structure in the motor cortex of adult mice is stable and is not altered by voluntary exercise.

PubMed

Cudmore, Robert H; Dougherty, Sarah E; Linden, David J

2017-12-01

The cerebral vasculature provides blood flow throughout the brain, and local changes in blood flow are regulated to match the metabolic demands of the active brain regions. This neurovascular coupling is mediated by real-time changes in vessel diameter and depends on the underlying vascular network structure. Neurovascular structure is configured during development by genetic and activity-dependent factors. In adulthood, it can be altered by experiences such as prolonged hypoxia, sensory deprivation and seizure. Here, we have sought to determine whether exercise could alter cerebral vascular structure in the adult mouse. We performed repeated in vivo two-photon imaging in the motor cortex of adult transgenic mice expressing membrane-anchored green fluorescent protein in endothelial cells (tyrosine endothelial kinase 2 receptor (Tie2)-Cre:mTmG). This strategy allows for high-resolution imaging of the vessel walls throughout the lifespan. Vascular structure, as measured by capillary branch point number and position, segment diameter and length remained stable over a time scale of months as did pericyte number and position. Furthermore, we compared the vascular structure before, during, and after periods of voluntary wheel running and found no alterations in these same parameters. In both running and control mice, we observed a low rate of capillary segment subtraction. Interestingly, these rare subtraction events preferentially remove short vascular loops.

Factor Structure and Stability of Smoking-Related Health Beliefs in the National Lung Screening Trial

PubMed Central

Koblitz, Amber R.; Persoskie, Alexander; Ferrer, Rebecca A.; Klein, William M. P.; Dwyer, Laura A.; Park, Elyse R.

2016-01-01

Introduction: Absolute and comparative risk perceptions, worry, perceived severity, perceived benefits, and self-efficacy are important theoretical determinants of tobacco use, but no measures have been validated to ensure the discriminant validity as well as test-retest reliability of these measures in the tobacco context. The purpose of the current study is to examine the reliability and factor structure of a measure assessing smoking-related health cognitions and emotions in a national sample of current and former heavy smokers in the National Lung Screening Trial. Methods: A sub-study of the National Lung Screening Trial assessed current and former smokers’ (age 55–74; N = 4379) self-reported health cognitions and emotions at trial enrollment and at 12-month follow-up. Items were derived from the Health Belief Model and Self-Regulation Model. Results: An exploratory factor analysis of baseline responses revealed a five-factor structure for former smokers (risk perceptions, worry, perceived severity, perceived benefits, and self-efficacy) and a six-factor structure for current smokers, such that absolute risk and comparative risk perceptions emerged as separate factors. A confirmatory factor analysis of 12-month follow-up responses revealed a good fit for the five latent constructs for former smokers and six latent constructs for current smokers. Longitudinal stability of these constructs was also demonstrated. Conclusions: This is the first study to examine tobacco-related health cognition and emotional constructs over time in current and former heavy smokers undergoing lung screening. This study found that the theoretical constructs were stable across time and that the factor structure differed based on smoking status (current vs. former). PMID:25964503

Replace-approximation method for ambiguous solutions in factor analysis of ultrasonic hepatic perfusion

NASA Astrophysics Data System (ADS)

Zhang, Ji; Ding, Mingyue; Yuchi, Ming; Hou, Wenguang; Ye, Huashan; Qiu, Wu

2010-03-01

Factor analysis is an efficient technique to the analysis of dynamic structures in medical image sequences and recently has been used in contrast-enhanced ultrasound (CEUS) of hepatic perfusion. Time-intensity curves (TICs) extracted by factor analysis can provide much more diagnostic information for radiologists and improve the diagnostic rate of focal liver lesions (FLLs). However, one of the major drawbacks of factor analysis of dynamic structures (FADS) is nonuniqueness of the result when only the non-negativity criterion is used. In this paper, we propose a new method of replace-approximation based on apex-seeking for ambiguous FADS solutions. Due to a partial overlap of different structures, factor curves are assumed to be approximately replaced by the curves existing in medical image sequences. Therefore, how to find optimal curves is the key point of the technique. No matter how many structures are assumed, our method always starts to seek apexes from one-dimensional space where the original high-dimensional data is mapped. By finding two stable apexes from one dimensional space, the method can ascertain the third one. The process can be continued until all structures are found. This technique were tested on two phantoms of blood perfusion and compared to the two variants of apex-seeking method. The results showed that the technique outperformed two variants in comparison of region of interest measurements from phantom data. It can be applied to the estimation of TICs derived from CEUS images and separation of different physiological regions in hepatic perfusion.

Hydration water and bulk water in proteins have distinct properties in radial distributions calculated from 105 atomic resolution crystal structures.

PubMed

Chen, Xianfeng; Weber, Irene; Harrison, Robert W

2008-09-25

Water plays a critical role in the structure and function of proteins, although the experimental properties of water around protein structures are not well understood. The water can be classified by the separation from the protein surface into bulk water and hydration water. Hydration water interacts closely with the protein and contributes to protein folding, stability, and dynamics, as well as interacting with the bulk water. Water potential functions are often parametrized to fit bulk water properties because of the limited experimental data for hydration water. Therefore, the structural and energetic properties of the hydration water were assessed for 105 atomic resolution (

Surface engineering of hierarchical platinum-cobalt nanowires for efficient electrocatalysis

DOE PAGES

Bu, Lingzheng; Guo, Shaojun; Zhang, Xu; ...

2016-06-29

Despite intense research in past decades, the lack of high-performance catalysts for fuel cell reactions remains a challenge in realizing fuel cell technologies for transportation applications. Here we report a facile strategy for synthesizing hierarchical platinum-cobalt nanowires with high-index, platinum-rich facets and ordered intermetallic structure. These structural features enable unprecedented performance for the oxygen reduction and alcohol oxidation reactions. The specific/mass activities of the platinum-cobalt nanowires for oxygen reduction reaction are 39.6/33.7 times higher than commercial Pt/C catalyst, respectively. Density functional theory simulations reveal that the active threefold hollow sites on the platinum-rich high-index facets provide an additional factor inmore » enhancing oxygen reduction reaction activities. The nanowires are stable in the electrochemical conditions and also thermally stable. Furthermore, this work may represent a key step towards scalable production of high performance platinum-based nanowires for applications in catalysis and energy conversion.« less

Tungsten-encapsulated gadolinium nanoislands with enhanced magnetocaloric response

DOE PAGES

Logan, Jonathan M.; Rosenmann, Daniel; Sangpo, Tenzin; ...

2017-07-03

Here, we report a method for growing chemically pure, oxide-free, air-stable Gd nanoislands with enhanced magnetic properties. These nanoislands are grown by solid-state dewetting and are fully encapsulated in tungsten such that they remain stable in ambient environments. They display good crystalline properties with hexagonally close-packed crystal structure and strong preferential orientation. We show that the choice of substrate strongly affects their shape, crystal orientation, and magnetic properties. The temperature-dependent magnetic coercivity and remanence of the Gd islands can vary by as much as a factor of three depending on the substrate used. The magneto- caloric properties of Gd islandsmore » grown on a sapphire substrate exceed those of high-quality Gd thin films.« less

Genetic and environmental influences on last-year major depression in adulthood: a highly heritable stable liability but strong environmental effects on 1-year prevalence.

PubMed

Kendler, K S; Gardner, C O

2017-07-01

This study seeks to clarify the contribution of temporally stable and occasion-specific genetic and environmental influences on risk for major depression (MD). Our sample was 2153 members of female-female twin pairs from the Virginia Twin Registry. We examined four personal interview waves conducted over an 8-year period with MD in the last year defined by DSM-IV criteria. We fitted a structural equation model to the data using classic Mx. The model included genetic and environmental risk factors for a latent, stable vulnerability to MD and for episodes in each of the four waves. The best-fit model was simple and included genetic and unique environmental influences on the latent liability to MD and unique wave-specific environmental effects. The path from latent liability to MD in the last year was constant over time, moderate in magnitude (+0.65) and weaker than the impact of occasion-specific environmental effects (+0.76). Heritability of the latent stable liability to MD was much higher (78%) than that estimated for last-year MD (32%). Of the total unique environmental influences on MD, 13% reflected enduring consequences of earlier environmental insults, 17% diagnostic error and 70% wave-specific short-lived environmental stressors. Both genetic influences on MD and MD heritability are stable over middle adulthood. However, the largest influence on last-year MD is short-lived environmental effects. As predicted by genetic theory, the heritability of MD is increased substantially by measurement at multiple time points largely through the reduction of the effects of measurement error and short-term environmental risk factors.

Psychometrically Improved, Abbreviated Versions of Three Classic Measures of Impulsivity and Self-Control

PubMed Central

Morean, Meghan E.; DeMartini, Kelly S.; Leeman, Robert F.; Pearlson, Godfrey D.; Anticevic, Alan; Krishnan-Sarin, Suchitra; Krystal, John H.; O’Malley, Stephanie S.

2014-01-01

Self-reported impulsivity confers risk factor for substance abuse. However, the psychometric properties of many self-report impulsivity measures have been questioned, thereby undermining the interpretability of study findings using these measures. To better understand these measurement limitations and to suggest a path to assessing self-reported impulsivity with greater psychometric stability, we conducted a comprehensive psychometric evaluation of the Barratt Impulsiveness Scale-11 (BIS-11), the Behavioral Inhibition and Activation Scales (BIS/BAS), and the Brief Self Control Scale (BSCS) using data from 1,449 individuals who participated in substance use research. For each measure, we evaluated: 1) latent factor structure, 2) measurement invariance, 3) test-criterion relationships between the measures, and 4) test-criterion relations with drinking and smoking outcomes. Notably, we could not replicate the originally published latent structure for the BIS, BIS/BAS, or BSCS or any previously published alternative factor structures (English language). Using exploratory and confirmatory factor analysis, we identified psychometrically improved, abbreviated versions of each measure (i.e., 8-item, 2 factor BIS-11 [RMSEA = .06, CFI = .95]; 13-item, 4 factor BIS/BAS [RMSEA = .04, CFI = .96]; 7-item, 2 factor BSCS [RMSEA = .05, CFI = .96]). These versions evidenced: 1) stable, replicable factor structures, 2) scalar measurement invariance, ensuring our ability to make statistically interpretable comparisons across subgroups of interest (e.g., sex, race, drinking/smoking status), and 3) test-criterion relationships with each other and with drinking/smoking. This study provides strong support for using these psychometrically improved impulsivity measures, which improve data quality directly through better scale properties and indirectly through reducing response burden. PMID:24885848

Molecular structures of carotenoids as predicted by MNDO-AM1 molecular orbital calculations

NASA Astrophysics Data System (ADS)

Hashimoto, Hideki; Yoda, Takeshi; Kobayashi, Takayoshi; Young, Andrew J.

2002-02-01

Semi-empirical molecular orbital calculations using AM1 Hamiltonian (MNDO-AM1 method) were performed for a number of biologically important carotenoid molecules, namely all- trans-β-carotene, all- trans-zeaxanthin, and all- trans-violaxanthin (found in higher plants and algae) together with all- trans-canthaxanthin, all- trans-astaxanthin, and all- trans-tunaxanthin in order to predict their stable structures. The molecular structures of all- trans-β-carotene, all- trans-canthaxanthin, and all- trans-astaxanthin predicted based on molecular orbital calculations were compared with those determined by X-ray crystallography. Predicted bond lengths, bond angles, and dihedral angles showed an excellent agreement with those determined experimentally, a fact that validated the present theoretical calculations. Comparison of the bond lengths, bond angles and dihedral angles of the most stable conformer among all the carotenoid molecules showed that the displacements are localized around the substituent groups and hence around the cyclohexene rings. The most stable conformers of all- trans-zeaxanthin and all- trans-violaxanthin gave rise to a torsion angle around the C6-C7 bond to be ±48.7 and -84.8°, respectively. This difference is a key factor in relation to the biological function of these two carotenoids in plants and algae (the xanthophyll cycle). Further analyses by calculating the atomic charges and using enpartment calculations (division of bond energies between component atoms) were performed to ascribe the cause of the different observed torsion angles.

Purification and biophysical characterization of the core protease domain of anthrax lethal factor

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

Gkazonis, Petros V.; Dalkas, Georgios A.; Chasapis, Christos T.

2010-06-04

Anthrax lethal toxin (LeTx) stands for the major virulence factor of the anthrax disease. It comprises a 90 kDa highly specific metalloprotease, the anthrax lethal factor (LF). LF possesses a catalytic Zn{sup 2+} binding site and is highly specific against MAPK kinases, thus representing the most potent native biomolecule to alter and inactivate MKK [MAPK (mitogen-activated protein kinase) kinases] signalling pathways. Given the importance of the interaction between LF and substrate for the development of anti-anthrax agents as well as the potential treatment of nascent tumours, the analysis of the structure and dynamic properties of the LF catalytic site aremore » essential to elucidate its enzymatic properties. Here we report the recombinant expression and purification of a C-terminal part of LF (LF{sub 672-776}) that harbours the enzyme's core protease domain. The biophysical characterization and backbone assignments ({sup 1}H, {sup 13}C, {sup 15}N) of the polypeptide revealed a stable, well folded structure even in the absence of Zn{sup 2+}, suitable for high resolution structural analysis by NMR.« less

Hadamard Factorization of Stable Polynomials

NASA Astrophysics Data System (ADS)

Loredo-Villalobos, Carlos Arturo; Aguirre-Hernández, Baltazar

2011-11-01

The stable (Hurwitz) polynomials are important in the study of differential equations systems and control theory (see [7] and [19]). A property of these polynomials is related to Hadamard product. Consider two polynomials p,q ∈ R[x]:p(x) = anxn+an-1xn-1+...+a1x+a0q(x) = bmx m+bm-1xm-1+...+b1x+b0the Hadamard product (p × q) is defined as (p×q)(x) = akbkxk+ak-1bk-1xk-1+...+a1b1x+a0b0where k = min(m,n). Some results (see [16]) shows that if p,q ∈R[x] are stable polynomials then (p×q) is stable, also, i.e. the Hadamard product is closed; however, the reciprocal is not always true, that is, not all stable polynomial has a factorization into two stable polynomials the same degree n, if n> 4 (see [15]).In this work we will give some conditions to Hadamard factorization existence for stable polynomials.

Population pressures: threat to democracy.

PubMed

1992-06-01

The desire for political freedom and representative government is spreading throughout the world. The stability of democratic bodies is dependent on wise leaders, foreign aid, and slowing population growth. Rapid population growth strains political institutions and increases pressure on services. A Population Crisis Committee study found that only a few democratic countries with serious demographic pressures remained stable. The most stable countries were ones with lower levels of population pressure. Most of the 31 unstable countries were in Africa and in a band stretching from the Middle East to South Asia, and almost all had serious demographic pressures. Only 5 stable countries had high or very high demographic pressures. Since countries in the world are interdependent, population pressures have adverse consequences everywhere. Population pressures in the developing world are considered enhanced by the rapid growth of cities. Both the developed and the developing world face the problems of clogged highways, loss of wilderness, polluted lakes and streams, and stifling smog and acid rain conditions. The sociopolitical implications of demographic changes vary from country to country, but rapid growth and maldistribution of population strains existing political, social, and economic structures and relations between nations. Urban areas are the arena for clashes of cultures, competition for scarce housing and jobs, the breakdown of traditional family and social structures, and juxtapositions of extreme wealth next to extreme poverty. The growth of independent nation states since the 1940s has not allowed much time for development of effective political institutions. There are many obstacles to national unity and popular political participation. The potential for political instability is correlated with a number of factors: large youth populations in overcrowded cities with too high expectations and limited opportunities, diverse and intense ethnic and religious factors, and oppressive governments which violate human rights. Rapid growth has a harmful impact on the environment.

Risk factors associated with moderate and serious injuries attributable to the 1994 Northridge Earthquake, Los Angeles, California.

PubMed

Mahue-Giangreco, M; Mack, W; Seligson, H; Bourque, L B

2001-07-01

The purpose of this study was to use emergency department data to estimate levels of morbidity and risk factors due to earthquake-related mechanisms of injury subsequent to an urban night-time earthquake. Data were abstracted from 4190 medical records for the month of January, 1994. Injuries attributable to the earthquake were identified through emergency department and medical records. These injuries were: (a) categorized by mechanism of injury; (b) assigned an injury severity score; and (c) linked to structural and geologic data. Proportional polytomous and dichotomous logistic regression were used to estimate risk of more severe injury associated with demographic characteristics, injury characteristics, structural characteristics, and geologic factors. More severe earthquake-related injuries (serious versus moderate and moderate versus minor) were statistically significantly associated with patient age (> or = 60 years old), upper extremities, falling, multi-family structures, pre-1960 housing, and the 50th percentile of Peak Ground Acceleration, after adjusting for all other available demographic, injury, structural, and geologic characteristics. The current recommendation of 'duck, cover, and hold' might not be optimal during a nighttime earthquake, particularly if individuals are in the padded environment of the bed. Actions such as reaching for or catching objects, bracing, or holding onto perceived stable objects may increase risk for more serious injury. Alternate responses include assuming a tucked position (as in airline crashes) or staying in bed for non-ambulating people. Structural damage and structure size were not associated with more serious injuries, but structure use and age were, leading the authors to suspect that unmeasured socioeconomic factors might impact risk factors. The importance of including population demographic characteristics in hazard modeling is emphasized.

Sites of instability in the human TCF3 (E2A) gene adopt G-quadruplex DNA structures in vitro

PubMed Central

Williams, Jonathan D.; Fleetwood, Sara; Berroyer, Alexandra; Kim, Nayun; Larson, Erik D.

2015-01-01

The formation of highly stable four-stranded DNA, called G-quadruplex (G4), promotes site-specific genome instability. G4 DNA structures fold from repetitive guanine sequences, and increasing experimental evidence connects G4 sequence motifs with specific gene rearrangements. The human transcription factor 3 (TCF3) gene (also termed E2A) is subject to genetic instability associated with severe disease, most notably a common translocation event t(1;19) associated with acute lymphoblastic leukemia. The sites of instability in TCF3 are not randomly distributed, but focused to certain sequences. We asked if G4 DNA formation could explain why TCF3 is prone to recombination and mutagenesis. Here we demonstrate that sequences surrounding the major t(1;19) break site and a region associated with copy number variations both contain G4 sequence motifs. The motifs identified readily adopt G4 DNA structures that are stable enough to interfere with DNA synthesis in physiological salt conditions in vitro. When introduced into the yeast genome, TCF3 G4 motifs promoted gross chromosomal rearrangements in a transcription-dependent manner. Our results provide a molecular rationale for the site-specific instability of human TCF3, suggesting that G4 DNA structures contribute to oncogenic DNA breaks and recombination. PMID:26029241

Design of a Temperature-Responsive Transcription Terminator.

PubMed

Roßmanith, Johanna; Weskamp, Mareen; Narberhaus, Franz

2018-02-16

RNA structures regulate various steps in gene expression. Transcription in bacteria is typically terminated by stable hairpin structures. Translation initiation can be modulated by metabolite- or temperature-sensitive RNA structures, called riboswitches or RNA thermometers (RNATs), respectively. RNATs control translation initiation by occlusion of the ribosome binding site at low temperatures. Increasing temperatures destabilize the RNA structure and facilitate ribosome access. In this study, we exploited temperature-responsive RNAT structures to design regulatory elements that control transcription termination instead of translation initiation in Escherichia coli. In order to mimic the structure of factor-independent intrinsic terminators, naturally occurring RNAT hairpins were genetically engineered to be followed by a U-stretch. Functional temperature-responsive terminators (thermoterms) prevented mRNA synthesis at low temperatures but resumed transcription after a temperature upshift. The successful design of temperature-controlled terminators highlights the potential of RNA structures as versatile gene expression control elements.

Advanced Concepts for Composite Structure Joints and Attachment Fittings. Volume I. Design and Evaluation.

DTIC Science & Technology

1981-11-01

interlaminar tension). The analysis is also influenced by other factors such as bolt location, washer/bolt size, fastener pattern, laminate thickness, corner...to reduce the cost of tooling were also studied. These include: * Pultrusion dies for under $5, 000 * Stable, accurate, low-cost chopped-fiber phenolic ...fittings were state-of- the-art methods developed for laminated composite plates, shells, beams, and columns as used in analyses of discontinuities, edge

Risk preference shares the psychometric structure of major psychological traits

PubMed Central

Frey, Renato; Pedroni, Andreas; Mata, Rui; Rieskamp, Jörg; Hertwig, Ralph

2017-01-01

To what extent is there a general factor of risk preference, R, akin to g, the general factor of intelligence? Can risk preference be regarded as a stable psychological trait? These conceptual issues persist because few attempts have been made to integrate multiple risk-taking measures, particularly measures from different and largely unrelated measurement traditions (self-reported propensity measures assessing stated preferences, incentivized behavioral measures eliciting revealed preferences, and frequency measures assessing actual risky activities). Adopting a comprehensive psychometric approach (1507 healthy adults completing 39 risk-taking measures, with a subsample of 109 participants completing a retest session after 6 months), we provide a substantive empirical foundation to address these issues, finding that correlations between propensity and behavioral measures were weak. Yet, a general factor of risk preference, R, emerged from stated preferences and generalized to specific and actual real-world risky activities (for example, smoking). Moreover, R proved to be highly reliable across time, indicative of a stable psychological trait. Our findings offer a first step toward a general mapping of the construct risk preference, which encompasses both general and domain-specific components, and have implications for the assessment of risk preference in the laboratory and in the wild. PMID:28983511

Testing comparison models of DASS-12 and its reliability among adolescents in Malaysia.

PubMed

Osman, Zubaidah Jamil; Mukhtar, Firdaus; Hashim, Hairul Anuar; Abdul Latiff, Latiffah; Mohd Sidik, Sherina; Awang, Hamidin; Ibrahim, Normala; Abdul Rahman, Hejar; Ismail, Siti Irma Fadhilah; Ibrahim, Faisal; Tajik, Esra; Othman, Norlijah

2014-10-01

The 21-item Depression, Anxiety and Stress Scale (DASS-21) is frequently used in non-clinical research to measure mental health factors among adults. However, previous studies have concluded that the 21 items are not stable for utilization among the adolescent population. Thus, the aims of this study are to examine the structure of the factors and to report on the reliability of the refined version of the DASS that consists of 12 items. A total of 2850 students (aged 13 to 17 years old) from three major ethnic in Malaysia completed the DASS-21. The study was conducted at 10 randomly selected secondary schools in the northern state of Peninsular Malaysia. The study population comprised secondary school students (Forms 1, 2 and 4) from the selected schools. Based on the results of the EFA stage, 12 items were included in a final CFA to test the fit of the model. Using maximum likelihood procedures to estimate the model, the selected fit indices indicated a close model fit (χ(2)=132.94, df=57, p=.000; CFI=.96; RMR=.02; RMSEA=.04). Moreover, significant loadings of all the unstandardized regression weights implied an acceptable convergent validity. Besides the convergent validity of the item, a discriminant validity of the subscales was also evident from the moderate latent factor inter-correlations, which ranged from .62 to .75. The subscale reliability was further estimated using Cronbach's alpha and the adequate reliability of the subscales was obtained (Total=76; Depression=.68; Anxiety=.53; Stress=.52). The new version of the 12-item DASS for adolescents in Malaysia (DASS-12) is reliable and has a stable factor structure, and thus it is a useful instrument for distinguishing between depression, anxiety and stress. Copyright © 2014 Elsevier Inc. All rights reserved.

Genome accessibility is widely preserved and locally modulated during mitosis.

PubMed

Hsiung, Chris C-S; Morrissey, Christapher S; Udugama, Maheshi; Frank, Christopher L; Keller, Cheryl A; Baek, Songjoon; Giardine, Belinda; Crawford, Gregory E; Sung, Myong-Hee; Hardison, Ross C; Blobel, Gerd A

2015-02-01

Mitosis entails global alterations to chromosome structure and nuclear architecture, concomitant with transient silencing of transcription. How cells transmit transcriptional states through mitosis remains incompletely understood. While many nuclear factors dissociate from mitotic chromosomes, the observation that certain nuclear factors and chromatin features remain associated with individual loci during mitosis originated the hypothesis that such mitotically retained molecular signatures could provide transcriptional memory through mitosis. To understand the role of chromatin structure in mitotic memory, we performed the first genome-wide comparison of DNase I sensitivity of chromatin in mitosis and interphase, using a murine erythroblast model. Despite chromosome condensation during mitosis visible by microscopy, the landscape of chromatin accessibility at the macromolecular level is largely unaltered. However, mitotic chromatin accessibility is locally dynamic, with individual loci maintaining none, some, or all of their interphase accessibility. Mitotic reduction in accessibility occurs primarily within narrow, highly DNase hypersensitive sites that frequently coincide with transcription factor binding sites, whereas broader domains of moderate accessibility tend to be more stable. In mitosis, proximal promoters generally maintain their accessibility more strongly, whereas distal regulatory elements tend to lose accessibility. Large domains of DNA hypomethylation mark a subset of promoters that retain accessibility during mitosis and across many cell types in interphase. Erythroid transcription factor GATA1 exerts site-specific changes in interphase accessibility that are most pronounced at distal regulatory elements, but has little influence on mitotic accessibility. We conclude that features of open chromatin are remarkably stable through mitosis, but are modulated at the level of individual genes and regulatory elements. © 2015 Hsiung et al.; Published by Cold Spring Harbor Laboratory Press.

Rheological behavior and stability of ciprofloxacin suspension: Impact of structural vehicles and flocculating agent.

PubMed

Moghimipour, Eskandar; Rezaee, Saeed; Salimi, Anayatollah; Asadi, Elham; Handali, Somayeh

2013-07-01

Ciprofloxacin is a fluoroquinolone and is used against a broad spectrum of gram-negative and gram-positive bacteria. The aim of the study is to investigate the effect of structural vehicles and other formulating factors on physical stability and rheological behavior of ciprofloxacin suspension. To formulate the suspensions, the effect of glycerin and polysorbate 80 as wetting agents was evaluated. Then to achieve controlled flocculation, different concentrations of sodium chloride and calcium chloride were added. After choosing suitable wetting and flocculating agents, structural vehicles such as sodium carboxyl methyl cellulose (NaCMC), hydroxypropylmethylcellulose (HPMC) and Veegum were evaluated. Physical stability parameters such as sedimentation volume, the degree of flocculation and the ease of redispersion of the suspensions and growth of crystals were evaluated. After incorporation of structural vehicles, the rheological properties of formulations containing were also studied to find out their rheological behavior. According to the results, suspension containing glycerin (0.2% w/v) and sodium chloride (0.05% w/v) as wetting agent and flocculating agent, respectively, were the most stable formulations regarding their F and N. Microscopic observations showed the growth of crystals in ciprofloxacin suspension in formulation without excipients and the minimum amount of crystal growth was seen in suspension containing NaCMC (0.25% w/v), Veegum (0.1% w/v) and NaCl (0.05% w/v). Rheological studies showed that almost all of the formulations had psuedoplastic behavior with different degree of thixotropy. The formulation containing NaCMC (0.25% w/v), Veegum (0.1% w/v) and NaCl (0.05% w/v) was the most stable formulation. It may be concluded that by altering the amount ratios of formulation factors, the best rheological behavior and the most proper thixotropy may be achieved.

Rheological behavior and stability of ciprofloxacin suspension: Impact of structural vehicles and flocculating agent

PubMed Central

Moghimipour, Eskandar; Rezaee, Saeed; Salimi, Anayatollah; Asadi, Elham; Handali, Somayeh

2013-01-01

Ciprofloxacin is a fluoroquinolone and is used against a broad spectrum of gram-negative and gram-positive bacteria. The aim of the study is to investigate the effect of structural vehicles and other formulating factors on physical stability and rheological behavior of ciprofloxacin suspension. To formulate the suspensions, the effect of glycerin and polysorbate 80 as wetting agents was evaluated. Then to achieve controlled flocculation, different concentrations of sodium chloride and calcium chloride were added. After choosing suitable wetting and flocculating agents, structural vehicles such as sodium carboxyl methyl cellulose (NaCMC), hydroxypropylmethylcellulose (HPMC) and Veegum were evaluated. Physical stability parameters such as sedimentation volume, the degree of flocculation and the ease of redispersion of the suspensions and growth of crystals were evaluated. After incorporation of structural vehicles, the rheological properties of formulations containing were also studied to find out their rheological behavior. According to the results, suspension containing glycerin (0.2% w/v) and sodium chloride (0.05% w/v) as wetting agent and flocculating agent, respectively, were the most stable formulations regarding their F and N. Microscopic observations showed the growth of crystals in ciprofloxacin suspension in formulation without excipients and the minimum amount of crystal growth was seen in suspension containing NaCMC (0.25% w/v), Veegum (0.1% w/v) and NaCl (0.05% w/v). Rheological studies showed that almost all of the formulations had psuedoplastic behavior with different degree of thixotropy. The formulation containing NaCMC (0.25% w/v), Veegum (0.1% w/v) and NaCl (0.05% w/v) was the most stable formulation. It may be concluded that by altering the amount ratios of formulation factors, the best rheological behavior and the most proper thixotropy may be achieved. PMID:24083201

The association between exposure to psychosocial work factors and mental health in older employees, a 3-year follow-up study.

PubMed

Havermans, Bo M; Boot, Cécile R L; Hoekstra, Trynke; Houtman, Irene L D; Brouwers, Evelien P M; Anema, Johannes R; van der Beek, Allard J

2018-01-01

Unfavourable exposure to psychosocial work factors threatens older employees' mental health, and their sustained employment. This study assesses whether an improved compared to stable unfavourable and stable favourable exposure to psychosocial work factors is associated with a change in mental health in older employees at 3-year follow-up. The current study used data from the Study on Transitions in Employment, Ability and Motivation (STREAM), in workers aged 45-65 years (n = 5249). Two-year (2010-2012) exposure was assessed for psychological demands, autonomy, support, mental load, and distributive justice. Linear regression analyses were performed to compare improved exposure to unfavourable psychosocial work factors with stable unfavourable and stable favourable exposure and mental health at follow-up (2013), corrected for confounders. Analyses were stratified for age groups (45-54 and 55-65 years) and gender. In certain subgroups, stable unfavourable exposure to psychological demands, autonomy, support, and distributive justice was associated with a significantly lower mental health score than improved exposure. Stable favourable exposure to support was associated with a higher mental health score than improved support, whereas stable favourable exposure to autonomy was associated with a lower mental health score compared to improved exposure. There is a longitudinal association between changes in exposure to psychosocial work factors and mental health. Improvement in unfavourable exposure to psychosocial work factors was associated with improved mental health. This is important information for organisations that consider deploying measures to improve the psychosocial work environment of older workers.

Evaluating and enhancing quantum capacitance in graphene-based electrodes from first principles

NASA Astrophysics Data System (ADS)

Ogitsu, Tadashi; Otani, Minoru; Lee, Jonathan; Bagge-Hansen, Michael; Biener, Juergen; Wood, Brandon

2013-03-01

Graphene derivatives are attractive as supercapacitor electrodes because they are lightweight, chemically inert, have high surface area and conductivity, and are stable in electrolyte solutions. Nevertheless, devising reliable strategies for improving energy density relies on an understanding of the specific factors that control electrode performance. We use density-functional theory calculations of pristine and defective graphene to extract quantum capacitance, as well as to identify specific limiting factors. The effect of structural point defects and strain-related morphological changes on the density of states is also evaluated. The results are combined with predicted and measured in situ X-ray absorption spectra in order to give insight into the structural and chemical features present in synthesized carbon aerogel samples. Performed under the auspices of the U.S. DOE by LLNL under Contract DE-AC52-07NA27344.

Community structure, trophic position and reproductive mode of soil and bark-living oribatid mites in an alpine grassland ecosystem.

PubMed

Fischer, Barbara M; Schatz, Heinrich; Maraun, Mark

2010-11-01

The community structure, stable isotope ratios ((15)N/(14)N, (13)C/(12)C) and reproductive mode of oribatid mites (Acari, Oribatida) were investigated in four habitats (upper tree bark, lower tree bark, dry grassland soil, forest soil) at two sites in the Central Alps (Tyrol, Austria). We hypothesized that community structure and trophic position of oribatid mites of dry grassland soils and bark of trees are similar since these habitats have similar abiotic characteristics (open, dry) compared with forest soil. Further, we hypothesized that derived taxa of oribatid mites reproducing sexually dominate on the bark of trees since species in this habitat consume living resources such as lichens. In contrast to our hypothesis, the community structure of oribatid mites differed among grassland, forest and bark indicating the existence of niche differentiation in the respective oribatid mite species. In agreement with our hypothesis, sexually reproducing taxa of oribatid mites dominated on the bark of trees whereas parthenogenetic species were more frequent in soil. Several species of bark-living oribatid mites had stable isotope signatures that were similar to lichens indicating that they feed on lichens. However, nine species that frequently occurred on tree bark did not feed on lichens according to their stable isotope signatures. No oribatid mite species could be ascribed to moss feeding. We conclude that sexual reproduction served as preadaptation for oribatid mites allowing them to exploit new habitats and new resources on the bark of trees. Abiotic factors likely are of limited importance for bark-living oribatid mites since harsh abiotic conditions are assumed to favor parthenogenesis.

Identifying the scale-dependent motifs in atmospheric surface layer by ordinal pattern analysis

NASA Astrophysics Data System (ADS)

Li, Qinglei; Fu, Zuntao

2018-07-01

Ramp-like structures in various atmospheric surface layer time series have been long studied, but the presence of motifs with the finer scale embedded within larger scale ramp-like structures has largely been overlooked in the reported literature. Here a novel, objective and well-adapted methodology, the ordinal pattern analysis, is adopted to study the finer-scaled motifs in atmospheric boundary-layer (ABL) time series. The studies show that the motifs represented by different ordinal patterns take clustering properties and 6 dominated motifs out of the whole 24 motifs account for about 45% of the time series under particular scales, which indicates the higher contribution of motifs with the finer scale to the series. Further studies indicate that motif statistics are similar for both stable conditions and unstable conditions at larger scales, but large discrepancies are found at smaller scales, and the frequencies of motifs "1234" and/or "4321" are a bit higher under stable conditions than unstable conditions. Under stable conditions, there are great changes for the occurrence frequencies of motifs "1234" and "4321", where the occurrence frequencies of motif "1234" decrease from nearly 24% to 4.5% with the scale factor increasing, and the occurrence frequencies of motif "4321" change nonlinearly with the scale increasing. These great differences of dominated motifs change with scale can be taken as an indicator to quantify the flow structure changes under different stability conditions, and motif entropy can be defined just by only 6 dominated motifs to quantify this time-scale independent property of the motifs. All these results suggest that the defined scale of motifs with the finer scale should be carefully taken into consideration in the interpretation of turbulence coherent structures.

The high Andes, gene flow and a stable hybrid zone shape the genetic structure of a wide-ranging South American parrot

PubMed Central

2011-01-01

Background While the gene flow in some organisms is strongly affected by physical barriers and geographical distance, other highly mobile species are able to overcome such constraints. In southern South America, the Andes (here up to 6,900 m) may constitute a formidable barrier to dispersal. In addition, this region was affected by cycles of intercalating arid/moist periods during the Upper/Late Pleistocene and Holocene. These factors may have been crucial in driving the phylogeographic structure of the vertebrate fauna of the region. Here we test these hypotheses in the burrowing parrot Cyanoliseus patagonus (Aves, Psittaciformes) across its wide distributional range in Chile and Argentina. Results Our data show a Chilean origin for this species, with a single migration event across the Andes during the Upper/Late Pleistocene, which gave rise to all extant Argentinean mitochondrial lineages. Analyses suggest a complex population structure for burrowing parrots in Argentina, which includes a hybrid zone that has remained stable for several thousand years. Within this zone, introgression by expanding haplotypes has resulted in the evolution of an intermediate phenotype. Multivariate regressions show that present day climatic variables have a strong influence on the distribution of genetic heterogeneity, accounting for almost half of the variation in the data. Conclusions Here we show how huge barriers like the Andes and the regional environmental conditions imposed constraints on the ability of a parrot species to colonise new habitats, affecting the way in which populations diverged and thus, genetic structure. When contact between divergent populations was re-established, a stable hybrid zone was formed, functioning as a channel for genetic exchange between populations. PMID:21672266

Exploration of multi-fold symmetry element-loaded superconducting radio frequency structure for reliable acceleration of low- & medium-beta ion species

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

Huang, Shichun; Geng, Rongli

2015-09-01

Reliable acceleration of low- to medium-beta proton or heavy ion species is needed for future high-current superconducting radio frequency (SRF) accelerators. Due to the high-Q nature of an SRF resonator, it is sensitive to many factors such as electron loading (from either the accelerated beam or from parasitic field emitted electrons), mechanical vibration, and liquid helium bath pressure fluctuation etc. To increase the stability against those factors, a mechanically strong and stable RF structure is desirable. Guided by this consideration, multi-fold symmetry element-loaded SRF structures (MFSEL), cylindrical tanks with multiple (n>=3) rod-shaped radial elements, are being explored. The top goalmore » of its optimization is to improve mechanical stability. A natural consequence of this structure is a lowered ratio of the peak surface electromagnetic field to the acceleration gradient as compared to the traditional spoke cavity. A disadvantage of this new structure is an increased size for a fixed resonant frequency and optimal beta. This paper describes the optimization of the electro-magnetic (EM) design and preliminary mechanical analysis for such structures.« less

[Alternative stable states in coastal intertidal wetland ecosystems of Yangtze estuary, China].

PubMed

Li, Hui; Yuan, Lin; Zhang, Li Quan; Li, Wei; Li, Shi Hua; Zhao, Zhi Yuan

2017-01-01

Alternative stable states phenomenon widely exists in a variety of ecosystems and is closely related to ecosystem health and sustainable development. Although alternative stable states research has become the focus and hotspot of the ecology researches, only a few empirical evidences supported its behavior and mechanisms in coastal wetland ecosystems up to now. In our study, ta-king the intertidal wetland ecosystem in Chongming Dongtan Nature Reserve as study area, we aimed to: 1) test the existence of alternative stable states based on judgment conditions (bimodal characteristic and threshold effect) and determine the relative stable state types; 2) explore the formation mechanisms of alternative stable states by monitoring hydrological conditions, sediment accretion dynamics as well as vegetation growth parameters and analyzing the positive feedbacks between saltmarsh vegetation and sedimentary geomorphology. Our results showed that: 1) Normalized difference vegetation index (NDVI) frequentness distribution revealed obvious bimodality at saltmarsh pioneer zone. Propagule biomass threshold limited the establishment of plant patches representing the "saltmarsh" state. The presence of bimodality and biomass threshold demonstrated there are "mudflat" stable state and "saltmarsh" stable state with distinct structure and function in intertidal wetland ecosystem. 2) Current velocities, turbidities and direction perpendicular to the vegetation zone were the most important factors responsible for the sediments rapid accretion at saltmarsh pioneer zone in spring and summer. Sediments accretion significantly promoted the growth of saltmarsh plant. The positive feedbacks between plant growth and sediments accretion resulted in the formation of alternative stable states. 3) The expansion pattern of saltmarshes in the Chongming Dongtan intertidal wetland ecosystem also suggested that increases of sediments accretion could trigger the formation of "mudflat" stable state and "saltmarsh" stable state on landscape scale. The results from this study could enrich regime shift mechanisms researches and provide the scientific supports for coastal zone protection, restoration and comprehensive management, which could have important theoretical and practical meaning.

Refining and validating the Social Interaction Anxiety Scale and the Social Phobia Scale.

PubMed

Carleton, R Nicholas; Collimore, Kelsey C; Asmundson, Gordon J G; McCabe, Randi E; Rowa, Karen; Antony, Martin M

2009-01-01

The Social Interaction Anxiety Scale and Social Phobia Scale are companion measures for assessing symptoms of social anxiety and social phobia. The scales have good reliability and validity across several samples, however, exploratory and confirmatory factor analyses have yielded solutions comprising substantially different item content and factor structures. These discrepancies are likely the result of analyzing items from each scale separately or simultaneously. The current investigation sets out to assess items from those scales, both simultaneously and separately, using exploratory and confirmatory factor analyses in an effort to resolve the factor structure. Participants consisted of a clinical sample (n 5353; 54% women) and an undergraduate sample (n 5317; 75% women) who completed the Social Interaction Anxiety Scale and Social Phobia Scale, along with additional fear-related measures to assess convergent and discriminant validity. A three-factor solution with a reduced set of items was found to be most stable, irrespective of whether the items from each scale are assessed together or separately. Items from the Social Interaction Anxiety Scale represented one factor, whereas items from the Social Phobia Scale represented two other factors. Initial support for scale and factor validity, along with implications and recommendations for future research, is provided. (c) 2009 Wiley-Liss, Inc.

Flutter, Postflutter, and Control of a Supersonic Wing Section

NASA Technical Reports Server (NTRS)

Marzocca, Piergiovanni; Librescu, Liviu; Silva, Walter A.

2002-01-01

A number of issues related to the flutter and postflutter of two-dimensional supersonic lifting surfaces are addressed. Among them there are the 1) investigation of the implications of the nonlinear unsteady aerodynamics and structural nonlinearities on the stable/unstable character of the limit cycle and 2) study of the implications of the incorporation of a control capability on both the flutter boundary and the postflutter behavior. To this end, a powerful methodology based on the Lyapunov first quantity is implemented. Such a treatment of the problem enables one to get a better understanding of the various factors involved in the nonlinear aeroelastic problem, including the stable and unstable limit cycle. In addition, it constitutes a first step toward a more general investigation of nonlinear aeroelastic phenomena of three-dimensional lifting surfaces.

How Obesity Affects Tendons?

PubMed

Abate, Michele; Salini, Vincenzo; Andia, Isabel

Several epidemiological and clinical observations have definitely demonstrated that obesity has harmful effects on tendons. The pathogenesis of tendon damage is multi-factorial. In addition to overload, attributable to the increased body weight, which significantly affects load-bearing tendons, systemic factors play a relevant role. Several bioactive peptides (chemerin, leptin, adiponectin and others) are released by adipocytes, and influence tendon structure by means of negative activities on mesenchymal cells. The ensuing systemic state of chronic, sub-clinic, low-grade inflammation can damage tendon structure. Metabolic disorders (diabetes, impaired glucose tolerance, and dislipidemia), frequently associated with visceral adiposity, are concurrent pathogenetic factors. Indeed, high glucose levels increase the formation of Advanced Glycation End-products, which in turn form stable covalent cross-links within collagen fibers, modifying their structure and functionality.Sport activities, so useful for preventing important cardiovascular complications, may be detrimental for tendons if they are submitted to intense acute or chronic overload. Therefore, two caution rules are mandatory: first, to engage in personalized soft training program, and secondly to follow regular check-up for tendon pathology.

The factorial invariance of the CES-D during adolescence: are symptom profiles for depression stable across gender and time?

PubMed

Verhoeven, Marjolein; Sawyer, Michael G; Spence, Susan H

2013-02-01

This study examined the factorial invariance of the Center for Epidemiologic Studies of Depression Scale (CES-D) across gender and time during adolescence. The factor structure of the CES-D was compared at four annual measurement waves in a community sample of 2650 Australian adolescents. Confirmatory factor analyses showed that the factor structure of the CES-D was generally invariant across gender and time. However, gender differences were found on three items: for all waves the item 'I had crying spells' was a stronger indicator for depressive affect in females than males. On the final three waves the item 'people were unfriendly' loaded significantly higher on the factor 'Interpersonal Relations' for males than females. On Wave 2 and 3 males interpreted the item 'everything I did was an effort' with a positive connotation, whereas females interpret it with a negative association. These gender-differences are discussed from both a theoretical and a methodological perspective. Copyright © 2012 The Foundation for Professionals in Services for Adolescents. Published by Elsevier Ltd. All rights reserved.

Psychometric properties and factor structure of the Fertility Problem Inventory in a sample of infertile women undergoing fertility treatment.

PubMed

Gourounti, K; Anagnostopoulos, F; Vaslamatzis, G

2011-10-01

to examine the psychometric properties of the Fertility Problem Inventory (FPI) originally developed by Newton et al. (1999); as there are no data concerning the factorial structure of the FPI, a special focus is placed on construct validity through factor analysis. public hospital in Athens, Greece. a cross-sectional study. 108 women undergoing fertility treatment with in-vitro fertilisation. the FPI was 'forward-backward' translated from English to Greek. The translated instrument was then administered to a set of infertile women for pilot testing. Principal axis factoring with promax rotation was used to test the factor structure of the FPI. Measures of anxiety State Trait Anxiety Inventory, depression (Center for Epidemiologic Studies--Depression Scale) and mood states Profile of Mood States were used to assess the convergent validity of the FPI. Cronbach's α was used to measure internal consistency of the FPI scales. exploratory factor analysis suggested four factors. The majority of relationship and sexual concern items grouped into one solid factor, named 'spousal concern'. The original scales of social concern, need for parenthood and rejection of childfree lifestyle were reproduced after rearranging nine cross-loading items. Construct validity was confirmed by computing correlations between the derived FPI scales and conceptually similar constructions of anxiety, depression and mood states. Internal consistency reliability was satisfactory. the FPI was found to have a relatively stable factor structure and satisfactory reliability, and convergent and discriminant validity. The FPI may enable researchers and clinicians to apply a reliable measure that focuses on various/many dimensions of infertility-related stress. Copyright © 2010 Elsevier Ltd. All rights reserved.

Composite Li metal anode with vertical graphene host for high performance Li-S batteries

NASA Astrophysics Data System (ADS)

Zhang, Y. J.; Liu, S. F.; Wang, X. L.; Zhong, Y.; Xia, X. H.; Wu, J. B.; Tu, J. P.

2018-01-01

Efficient and stable operation of a lithium metal anode has become the enabling factor for next-generation high energy density storage system. Here, vertical graphene (VG) arrays are used as the scaffold structure for high performance Li metal batteries. The melt infusion method is employed to encapsulate Li inside the VG scaffold structure, and the lithiophilic Si layer is coated onto the array surface by magnetron sputtering to assist this melt-infusion process. The porous scaffold structure can control the volume expansion and inhibit the formation of dendritic lithium significantly, leading to the excellent electrochemical performance of the Li composite anode. In addition, the Li-S full batteries with the composite anode display enhanced cycling reversibility.

The IP vs. VDE competition as a key factor determining the stability of the MgBX 5 (X = F, Cl) compounds

NASA Astrophysics Data System (ADS)

Sikorska, Celina; Skurski, Piotr

2010-11-01

The explanation of the MgBX 5 (X = F, Cl) systems existence and stability is provided on the basis of theoretical considerations supported by ab initio calculations. The equilibrium structures and most probable fragmentation processes of 26 (including isomers) MgBX 5 molecules and six OBX 5 compounds (for comparison) were examined and discussed. The competition between the ionization potential (IP) of the MgX subunit and the electron binding energy (VDE) of the BX 4 fragment was found to be the key factor determining the ability to form a stable compound of MgBX 5 type.

Insights into the mechanism of the formation of the most stable crystal polymorph of milk fat in model protein matrices.

PubMed

Ramel, P R; Marangoni, A G

2017-09-01

The effect of incorporation and presence of various ingredients in a model sodium caseinate-based imitation cheese matrix on the polymorphism of milk fat was comprehensively described using powder x-ray diffraction, differential scanning calorimetry, and microscopy. With anhydrous milk fat (AMF) in bulk used as control, the embedding of AMF as droplets in a protein matrix was found to result in a greater extent of formation of the β polymorph than AMF alone and AMF homogenized with water and salts solution. The use of other protein matrices such as soy and whey protein isolate gels revealed that the nature of the protein and other factors associated with it (i.e., hydrophobicity and molecular structure) do not seem to play a role in the formation of the β polymorph. These results indicated that the most important factor in the formation of the β polymorph is the physical constraints imposed by a solid protein matrix, which forces the triacylglycerols in milk fat to arrange themselves in the most stable crystal polymorph. Characterization of the crystal structure of milk fat or fats in general within a food matrix could provide insights into the complex thermal and rheological behavior of foods with added fats. Copyright © 2017 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Dependence of credit spread and macro-conditions based on an alterable structure model.

PubMed

Xie, Yun; Tian, Yixiang; Xiao, Zhuang; Zhou, Xiangyun

2018-01-01

The fat-tail financial data and cyclical financial market makes it difficult for the fixed structure model based on Gaussian distribution to characterize the dynamics of corporate bonds spreads. Using a flexible structure model based on generalized error distribution, this paper focuses on the impact of macro-level factors on the spreads of corporate bonds in China. It is found that in China's corporate bonds market, macroeconomic conditions have obvious structural transformational effects on bonds spreads, and their structural features remain stable with the downgrade of bonds ratings. The impact of macroeconomic conditions on spreads is significant for different structures, and the differences between the structures increase as ratings decline. For different structures, the persistent characteristics of bonds spreads are obviously stronger than those of recursive ones, which suggest an obvious speculation in bonds market. It is also found that the structure switching of bonds with different ratings is not synchronous, which indicates the shift of investment between different grades of bonds.

Dependence of credit spread and macro-conditions based on an alterable structure model

PubMed Central

2018-01-01

The fat-tail financial data and cyclical financial market makes it difficult for the fixed structure model based on Gaussian distribution to characterize the dynamics of corporate bonds spreads. Using a flexible structure model based on generalized error distribution, this paper focuses on the impact of macro-level factors on the spreads of corporate bonds in China. It is found that in China's corporate bonds market, macroeconomic conditions have obvious structural transformational effects on bonds spreads, and their structural features remain stable with the downgrade of bonds ratings. The impact of macroeconomic conditions on spreads is significant for different structures, and the differences between the structures increase as ratings decline. For different structures, the persistent characteristics of bonds spreads are obviously stronger than those of recursive ones, which suggest an obvious speculation in bonds market. It is also found that the structure switching of bonds with different ratings is not synchronous, which indicates the shift of investment between different grades of bonds. PMID:29723295

Cross-cultural confirmation of bi-factor models of a symptom distress measure: Symptom Checklist-90-Revised in clinical samples.

PubMed

Urbán, Róbert; Arrindell, Willem A; Demetrovics, Zsolt; Unoka, Zsolt; Timman, Reinier

2016-05-30

Four decades have elapsed since the introduction for clinical and research purposes of the Symptom Checklist-90(-R). Yet, its underlying dimensional structure has not been clearly delineated. A shift has been observed in the methods utilized-from predominantly exploratory factor analytic in nature in the first two decades or so to different confirmatory methods in recent years. A need remains to search for a structure that remains invariant across samples and nations. In that context, the present study attempted to replicate and extend recent findings yielded in a Hungarian general population sample (N=2,874) with two psychiatric patient samples from Hungary (N=972) and The Netherlands (N=1,902). In doing so, four models were contrasted: the one-factor model, Derogatis' nine factor model, a second-ordered factor model, and a bi-factor model. The bi-factor model was shown to yield the closest fit to the data in both countries. Further studies are needed to determine the stable number and kind of subscale scores that reflect the specific (primary) symptoms best, that is, those subscales with minimal shared variance with the overall general psychological distress dimension. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Dimensionally stable composite structures and composite mirrors for spaceborne optical instruments

NASA Astrophysics Data System (ADS)

Sippel, Rudolf; Stute, Thomas; Erdl, Günther

2018-04-01

This paper, "Dimensionally stable composite structures and composite mirrors for spaceborne optical instruments," was presented as part of International Conference on Space Optics—ICSO 1997, held in Toulouse, France.

Members of the DAN family are BMP antagonists that form highly stable noncovalent dimers.

PubMed

Kattamuri, Chandramohan; Luedeke, David M; Nolan, Kristof; Rankin, Scott A; Greis, Kenneth D; Zorn, Aaron M; Thompson, Thomas B

2012-12-14

Signaling of bone morphogenetic protein (BMP) ligands is antagonized by a number of extracellular proteins, including noggin, follistatin and members of the DAN (differential screening selected gene abberative in neuroblastoma) family. Structural studies on the DAN family member sclerostin (a weak BMP antagonist) have previously revealed that the protein is monomeric and consists of an eight-membered cystine knot motif with a fold similar to transforming growth factor-β ligands. In contrast to sclerostin, certain DAN family antagonists, including protein related to DAN and cerberus (PRDC), have an unpaired cysteine that is thought to function in covalent dimer assembly (analogous to transforming growth factor-β ligands). Through a combination of biophysical and biochemical studies, we determined that PRDC forms biologically active dimers that potently inhibit BMP ligands. Furthermore, we showed that PRDC dimers, surprisingly, are not covalently linked, as mutation of the unpaired cysteine does not inhibit dimer formation or biological activity. We further demonstrated that the noncovalent PRDC dimers are highly stable under both denaturing and reducing conditions. This study was extended to the founding family member DAN, which also forms noncovalent dimers that are highly stable. These results demonstrate that certain DAN family members can form both monomers and noncovalent dimers, implying that biological activity of DAN family members might be linked to their oligomeric state. Published by Elsevier Ltd.

R-loops: targets for nuclease cleavage and repeat instability.

PubMed

Freudenreich, Catherine H

2018-01-11

R-loops form when transcribed RNA remains bound to its DNA template to form a stable RNA:DNA hybrid. Stable R-loops form when the RNA is purine-rich, and are further stabilized by DNA secondary structures on the non-template strand. Interestingly, many expandable and disease-causing repeat sequences form stable R-loops, and R-loops can contribute to repeat instability. Repeat expansions are responsible for multiple neurodegenerative diseases, including Huntington's disease, myotonic dystrophy, and several types of ataxias. Recently, it was found that R-loops at an expanded CAG/CTG repeat tract cause DNA breaks as well as repeat instability (Su and Freudenreich, Proc Natl Acad Sci USA 114, E8392-E8401, 2017). Two factors were identified as causing R-loop-dependent breaks at CAG/CTG tracts: deamination of cytosines and the MutLγ (Mlh1-Mlh3) endonuclease, defining two new mechanisms for how R-loops can generate DNA breaks (Su and Freudenreich, Proc Natl Acad Sci USA 114, E8392-E8401, 2017). Following R-loop-dependent nicking, base excision repair resulted in repeat instability. These results have implications for human repeat expansion diseases and provide a paradigm for how RNA:DNA hybrids can cause genome instability at structure-forming DNA sequences. This perspective summarizes mechanisms of R-loop-induced fragility at G-rich repeats and new links between DNA breaks and repeat instability.

Functional Coupling between HIV-1 Integrase and the SWI/SNF Chromatin Remodeling Complex for Efficient in vitro Integration into Stable Nucleosomes

PubMed Central

Lesbats, Paul; Botbol, Yair; Chevereau, Guillaume; Vaillant, Cédric; Calmels, Christina; Arneodo, Alain; Andreola, Marie-Line; Lavigne, Marc; Parissi, Vincent

2011-01-01

Establishment of stable HIV-1 infection requires the efficient integration of the retroviral genome into the host DNA. The molecular mechanism underlying the control of this process by the chromatin structure has not yet been elucidated. We show here that stably associated nucleosomes strongly inhibit in vitro two viral-end integration by decreasing the accessibility of DNA to integrase. Remodeling of the chromatinized template by the SWI/SNF complex, whose INI1 major component interacts with IN, restores and redirects the full-site integration into the stable nucleosome region. These effects are not observed after remodeling by other human remodeling factors such as SNF2H or BRG1 lacking the integrase binding protein INI1. This suggests that the restoration process depends on the direct interaction between IN and the whole SWI/SNF complex, supporting a functional coupling between the remodeling and integration complexes. Furthermore, in silico comparison between more than 40,000 non-redundant cellular integration sites selected from literature and nucleosome occupancy predictions also supports that HIV-1 integration is promoted in the genomic region of weaker intrinsic nucleosome density in the infected cell. Our data indicate that some chromatin structures can be refractory for integration and that coupling between nucleosome remodeling and HIV-1 integration is required to overcome this natural barrier. PMID:21347347

Flaw-induced plastic-flow dynamics in bulk metallic glasses under tension

PubMed Central

Chen, S. H.; Yue, T. M.; Tsui, C. P.; Chan, K. C.

2016-01-01

Inheriting amorphous atomic structures without crystalline lattices, bulk metallic glasses (BMGs) are known to have superior mechanical properties, such as high strength approaching the ideal value, but are susceptible to catastrophic failures. Understanding the plastic-flow dynamics of BMGs is important for achieving stable plastic flow in order to avoid catastrophic failures, especially under tension, where almost all BMGs demonstrate limited plastic flow with catastrophic failure. Previous findings have shown that the plastic flow of BMGs displays critical dynamics under compression tests, however, the plastic-flow dynamics under tension are still unknown. Here we report that power-law critical dynamics can also be achieved in the plastic flow of tensile BMGs by introducing flaws. Differing from the plastic flow under compression, the flaw-induced plastic flow under tension shows an upward trend in the amplitudes of the load drops with time, resulting in a stable plastic-flow stage with a power-law distribution of the load drop. We found that the flaw-induced plastic flow resulted from the stress gradients around the notch roots, and the stable plastic-flow stage increased with the increase of the stress concentration factor ahead of the notch root. The findings are potentially useful for predicting and avoiding the catastrophic failures in tensile BMGs by tailoring the complex stress fields in practical structural-applications. PMID:27779221

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

Manikandan, M.; Santhosh, M.; Rajeswarapalanichamy, R., E-mail: rrpalanichamy@gmail.com

Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of actinide carbides AnC (An=U, Np) for three different crystal structures, namely NaCl, CsCl and ZnS. Among the considered structures, NaCl structure is found to be the most stable structure for these carbides at normal pressure. A pressure induced structural phase transition from NaCl to ZnS is observed. The electronic structure reveals that these carbides are metals. The calculated elastic constants indicate that these carbides are mechanically stable at normal pressure.

Size versus electronic factors in transition metal carbide and TCP phase stability

NASA Astrophysics Data System (ADS)

Pettifor, D. G.; Seiser, B.; Margine, E. R.; Kolmogorov, A. N.; Drautz, R.

2013-09-01

The contributions of atomic size and electronic factors to the structural stability of transition metal carbides and topologically close-packed (TCP) phases are investigated. The hard-sphere model that has been used by Cottrell to rationalize the occurrence of the octahedral and trigonal local coordination polyhedra within the transition metal carbides is shown to have limitations in TiC since density functional theory (DFT) predicts that the second most metastable phase closest to the B1 (NaCl) ground state takes the B? (BN) structure type with 5-atom local coordination polyhedra with very short Ti-C bond lengths. The importance of electronic factors in the TCP phases is demonstrated by DFT predictions that the A15, ? and ? phases are stabilized between groups VI and VII of the elemental transition metals, whereas the ? and Laves phases are destabilized. The origin of this difference is related to the bimodal shape parameter of the electronic density of states by using the bond-order potential expansion of the structural energy within a canonical tight-binding model. The importance of the size factor in the TCP phases is illustrated by the DFT heats of formation for the binary systems Mo-Re, Mo-Ru, Nb-Re and Nb-Ru which show that the ? and Laves phases become more and more stable compared to A15, ? and ? as the size factor increases from Mo-Re through to Nb-Ru.

A human transcription factor in search mode.

PubMed

Hauser, Kevin; Essuman, Bernard; He, Yiqing; Coutsias, Evangelos; Garcia-Diaz, Miguel; Simmerling, Carlos

2016-01-08

Transcription factors (TF) can change shape to bind and recognize DNA, shifting the energy landscape from a weak binding, rapid search mode to a higher affinity recognition mode. However, the mechanism(s) driving this conformational change remains unresolved and in most cases high-resolution structures of the non-specific complexes are unavailable. Here, we investigate the conformational switch of the human mitochondrial transcription termination factor MTERF1, which has a modular, superhelical topology complementary to DNA. Our goal was to characterize the details of the non-specific search mode to complement the crystal structure of the specific binding complex, providing a basis for understanding the recognition mechanism. In the specific complex, MTERF1 binds a significantly distorted and unwound DNA structure, exhibiting a protein conformation incompatible with binding to B-form DNA. In contrast, our simulations of apo MTERF1 revealed significant flexibility, sampling structures with superhelical pitch and radius complementary to the major groove of B-DNA. Docking these structures to B-DNA followed by unrestrained MD simulations led to a stable complex in which MTERF1 was observed to undergo spontaneous diffusion on the DNA. Overall, the data support an MTERF1-DNA binding and recognition mechanism driven by intrinsic dynamics of the MTERF1 superhelical topology. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

Structural Insight Into the Role of Mutual Polymorphism and Conservatism in the Contact Zone of the NFR5-K1 Heterodimer With the Nod Factor.

PubMed

Igolkina, A A; Porozov, Yu B; Chizhevskaya, E P; Andronov, E E

2018-01-01

Sandwich-like docking configurations of the heterodimeric complex of NFR5 and K1 Vicia sativa receptor-like kinases together with the putative ligand, Nod factor (NF) of Rhizobium leguminosarum bv. viciae , were modeled and two of the most probable configurations were assessed through the analysis of the mutual polymorphisms and conservatism. We carried out this analysis based on the hypothesis that in a contact zone of two docked components (proteins or ligands) the population polymorphism or conservatism is mutual, i.e., the variation in one component has a reflected variation in the other component. The population material of 30 wild-growing V. sativa (leaf pieces) was collected from a large field (uncultivated for the past 25-years) and pooled; form this pool, 100 randomly selected cloned fragments of NFR5 gene and 100 of K1 gene were sequenced by the Sanger method. Congruence between population trees of NFR5 and K1 haplotypes allowed us to select two respective haplotypes, build their 3D structures, and perform protein-protein docking. In a separate simulation, the protein-ligand docking between NFR5 and NF was carried out. We merged the results of the two docking experiments and extracted NFR5-NF-K1 complexes, in which NF was located within the cavity between two receptors. Molecular dynamics simulations indicated two out of six complexes as stable. Regions of mutual polymorphism in the contact zone of one complex overlapped with known NF structural variations produced by R. leguminosarum bv. viciae . A total of 74% of the contact zone of another complex contained mutually polymorphic and conservative areas. Common traits of the obtained two stable structures allowed us to hypothesize the functional role of three-domain structure of plant LysM-RLKs in their heteromers.

Time-varying and time-invariant dimensions of depression in children and adolescents: Implications for cross-informant agreement.

PubMed

Cole, David A; Martin, Joan M; Jacquez, Farrah M; Tram, Jane M; Zelkowitz, Rachel; Nick, Elizabeth A; Rights, Jason D

2017-07-01

The longitudinal structure of depression in children and adolescents was examined by applying a Trait-State-Occasion structural equation model to 4 waves of self, teacher, peer, and parent reports in 2 age groups (9 to 13 and 13 to 16 years old). Analyses revealed that the depression latent variable consisted of 2 longitudinal factors: a time-invariant dimension that was completely stable over time and a time-varying dimension that was not perfectly stable over time. Different sources of information were differentially sensitive to these 2 dimensions. Among adolescents, self- and parent reports better reflected the time-invariant aspects. For children and adolescents, peer and teacher reports better reflected the time-varying aspects. Relatively high cross-informant agreement emerged for the time-invariant dimension in both children and adolescents. Cross-informant agreement for the time-varying dimension was high for adolescents but very low for children. Implications emerge for theoretical models of depression and for its measurement, especially when attempting to predict changes in depression in the context of longitudinal studies. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

The truth is out there: the structure of beliefs about extraterrestrial life among Austrian and British respondents.

PubMed

Swami, Viren; Furnham, Adrian; Haubner, Tanja; Stieger, Stefan; Voracek, Martin

2009-02-01

Previous investigators of extraterrestrial beliefs have relied on single-item scales, which limit the researchers' understanding of such beliefs. The present authors report responses to a 37-item scale about extraterrestrial beliefs from 320 participants in Austria and 257 participants in Britain. A factor analysis revealed 3 primary factors that were stable across sites: (a) belief that extraterrestrial life has visited Earth and that governmental agencies have knowledge of this fact, (b) scientific search for extraterrestrial life, and (c) general beliefs about the existence of extraterrestrial life. Participants rated only Factor 3 positively, suggesting that there is a distinction between paranormal-related beliefs and science-related beliefs. The authors found only political orientation and religiosity to be significantly correlated with factor scores. They discuss their results in relation to previous reports of extraterrestrial beliefs.

Packaged microsphere-taper coupling system with a high Q factor.

PubMed

Dong, Yongchao; Wang, Keyi; Jin, Xueying

2015-01-10

A novel packaged microsphere-taper coupling system which consists of a glass tube and two glass plates is proposed and demonstrated in this paper. We analyze the impact of the microsphere distortion on the resonant spectrum and it is observed that a very high quality factor (Q) up to 1.08×10(8) can be achieved by optimizing the microsphere position and orientation relative to the fiber taper. The maintenance of Q and a stable spectrum are realized by placing the packaged structure in a sealed organic glass box. Furthermore, to verify the practicability of the sealed device, thermal sensing experiments are carried out, which indicates the excellent convenience of the device with a resolution of 1.12×10(-4)°C. The portability and robustness of the packaged structure make it strikingly attractive and illustrate its potential in practical microcavity sensors and lasers.

Determinants of concurrent sexual partnerships within stable relationships: a qualitative study in Tanzania

PubMed Central

Cox, Carie Muntifering; Babalola, Stella; Kennedy, Caitlin E; Mbwambo, Jessie; Likindikoki, Samuel; Kerrigan, Deanna

2014-01-01

Objective Concurrent sexual partnerships (CP) have been identified as a potential driver in the HIV epidemic in southern Africa, making it essential to understand motivating factors for engagement in CP. We aimed to assess community attitudes and beliefs about relationship factors that influence men and women in stable relationships to engage in CP in Tanzania. Social exchange theory was used for interpreting the data. Design Qualitative study with focus group discussions (FGDs). Setting Semiurban/rural communities in four regions across Tanzania (Dar es Salaam, Shinyanga, Iringa and Mbeya). Participants 120 women aged 17–45 years and 111 men aged 18–49 years from four study areas participated in 32 FGDs. Outcome measures FGD participants were asked the following questions about CP: definitions and types, motivations and justifications for engaging or not engaging, cultural factors, gender and socialisation, and local resources and efforts available for addressing CP. Our analysis focused specifically on beliefs about how relationship factors influence engagement in CP. Results Dissatisfaction with a stable relationship was believed to be a contributing factor for engagement in CP for both men and women. Participants more commonly reported financial dissatisfaction as a contributing factor for women engaging in CP within stable relationships, whereas emotional and sexual dissatisfaction were reported as contributing factors for men and women. Furthermore, participants described how potential outside partners are often evaluated based on what they are able to offer compared with stable partners. Conclusions Efforts to reach men and women in stable relationships with HIV prevention messages must consider the various dimensions of motivation for engaging in CP, including relationship dynamics. PMID:24508848

Validating the cross-cultural factor structure and invariance property of the Insomnia Severity Index: evidence based on ordinal EFA and CFA.

PubMed

Chen, Po-Yi; Yang, Chien-Ming; Morin, Charles M

2015-05-01

The purpose of this study is to examine the factor structure of the Insomnia Severity Index (ISI) across samples recruited from different countries. We tried to identify the most appropriate factor model for the ISI and further examined the measurement invariance property of the ISI across samples from different countries. Our analyses included one data set collected from a Taiwanese sample and two data sets obtained from samples in Hong Kong and Canada. The data set collected in Taiwan was analyzed with ordinal exploratory factor analysis (EFA) to obtain the appropriate factor model for the ISI. After that, we conducted a series of confirmatory factor analyses (CFAs), which is a special case of the structural equation model (SEM) that concerns the parameters in the measurement model, to the statistics collected in Canada and Hong Kong. The purposes of these CFA were to cross-validate the result obtained from EFA and further examine the cross-cultural measurement invariance of the ISI. The three-factor model outperforms other models in terms of global fit indices in Taiwan's population. Its external validity is also supported by confirmatory factor analyses. Furthermore, the measurement invariance analyses show that the strong invariance property between the samples from different cultures holds, providing evidence that the ISI results obtained in different cultures are comparable. The factorial validity of the ISI is stable in different populations. More importantly, its invariance property across cultures suggests that the ISI is a valid measure of the insomnia severity construct across countries. Copyright © 2014 Elsevier B.V. All rights reserved.

New Convex and Spherical Structures of Bare Boron Clusters

NASA Astrophysics Data System (ADS)

Boustani, Ihsan

1997-10-01

New stable structures of bare boron clusters can easily be obtained and constructed with the help of an "Aufbau Principle" suggested by a systematicab initioHF-SCF and direct CI study. It is concluded that boron cluster formation can be established by elemental units of pentagonal and hexagonal pyramids. New convex and small spherical clusters different from the classical known forms of boron crystal structures are obtained by a combination of both basic units. Convex structures simulate boron surfaces which can be considered as segments of open or closed spheres. Both convex clusters B16and B46have energies close to those of their conjugate quasi-planar clusters, which are relatively stable and can be considered to act as a calibration mark. The closed spherical clusters B12, B22, B32, and B42are less stable than the corresponding conjugated quasi-planar structures. As a consequence, highly stable spherical boron clusters can systematically be predicted when their conjugate quasi-planar clusters are determined and energies are compared.

Structural properties of prokaryotic promoter regions correlate with functional features.

PubMed

Meysman, Pieter; Collado-Vides, Julio; Morett, Enrique; Viola, Roberto; Engelen, Kristof; Laukens, Kris

2014-01-01

The structural properties of the DNA molecule are known to play a critical role in transcription. In this paper, the structural profiles of promoter regions were studied within the context of their diversity and their function for eleven prokaryotic species; Escherichia coli, Klebsiella pneumoniae, Salmonella Typhimurium, Pseudomonas auroginosa, Geobacter sulfurreducens Helicobacter pylori, Chlamydophila pneumoniae, Synechocystis sp., Synechoccocus elongates, Bacillus anthracis, and the archaea Sulfolobus solfataricus. The main anchor point for these promoter regions were transcription start sites identified through high-throughput experiments or collected within large curated databases. Prokaryotic promoter regions were found to be less stable and less flexible than the genomic mean across all studied species. However, direct comparison between species revealed differences in their structural profiles that can not solely be explained by the difference in genomic GC content. In addition, comparison with functional data revealed that there are patterns in the promoter structural profiles that can be linked to specific functional loci, such as sigma factor regulation or transcription factor binding. Interestingly, a novel structural element clearly visible near the transcription start site was found in genes associated with essential cellular functions and growth in several species. Our analyses reveals the great diversity in promoter structural profiles both between and within prokaryotic species. We observed relationships between structural diversity and functional features that are interesting prospects for further research to yet uncharacterized functional loci defined by DNA structural properties.

Materials and structures

NASA Astrophysics Data System (ADS)

Saito, Theodore T.; Langenbeck, Sharon L.; Al-Jamily, Ghanim; Arnold, Joe; Barbee, Troy; Coulter, Dan; Dolgin, Ben; Fichter, Buck; George, Patricia; Gorenstein, Paul

1992-08-01

Materials and structures technology covers a wide range of technical areas. Some of the most pertinent issues for the Astrotech 21 missions include dimensionally stable structural materials, advanced composites, dielectric coatings, optical metallic coatings for low scattered light applications, low scattered light surfaces, deployable and inflatable structures (including optical), support structures in 0-g and 1-g environments, cryogenic optics, optical blacks, contamination hardened surfaces, radiation hardened glasses and crystals, mono-metallic telescopes and instruments, and materials characterization. Some specific examples include low coefficients of thermal expansion (CTE) structures (0.01 ppm/K), lightweight thermally stable mirror materials, thermally stable optical assemblies, high reliability/accuracy (1 micron) deployable structures, and characterization of nanometer level behavior of materials/structures for interferometry concepts. Large filled-aperture concepts will require materials with CTE's of 10(exp 9) at 80 K, anti-contamination coatings, deployable and erectable structures, composite materials with CTE's less than 0.01 ppm/K and thermal hysteresis, 0.001 ppm/K. Gravitational detection systems such as LAGOS will require rigid/deployable structures, dimensionally stable components, lightweight materials with low conductivity, and high stability optics. The Materials and Structures panel addressed these issues and the relevance of the Astrotech 21 mission requirements by dividing materials and structures technology into five categories. These categories, the necessary development, and applicable mission/program development phasing are summarized. For each of these areas, technology assessments were made and development plans were defined.

Using the SRQ–20 Factor Structure to Examine Changes in Mental Distress Following Typhoon Exposure

PubMed Central

Stratton, Kelcey J.; Richardson, Lisa K.; Tran, Trinh Luong; Tam, Nguyen Thanh; Aggen, Steven H.; Berenz, Erin C.; Trung, Lam Tu; Tuan, Tran; Buoi, La Thi; Ha, Tran Thu; Thach, Tran Duc; Amstadter, Ananda B.

2014-01-01

Empirical research is limited regarding postdisaster assessment of distress in developing nations. This study aimed to evaluate the factor structure of the 20-item Self-Reporting Questionnaire (SRQ–20) before and after an acute trauma, Typhoon Xangsane, in order to examine changes in mental health symptoms in an epidemiologic sample of Vietnamese adults. The study examined a model estimating individual item factor loadings, thresholds, and a latent change factor for the SRQ–20's single “general distress” common factor. The covariates of sex, age, and severity of typhoon exposure were used to evaluate the disaster-induced changes in SRQ–20 scores while accounting for possible differences in the relationship between individual measurement scale items and the latent mental health construct. Evidence for measurement noninvariance was found. However, allowing sex and age effects on the pre-typhoon and post-typhoon factors accounted for much of the noninvariance in the SRQ–20 measurement structure. A test of no latent change failed, indicating that the SRQ–20 detected significant individual differences in distress between pre- and post-typhoon assessment. Conditioning on age and sex, several typhoon exposure variables differentially predicted levels of distress change, including evacuation, personal injury, and peri-event fear. On average, females and older individuals reported higher levels of distress than males and younger individuals, respectively. The SRQ–20 is a valid and reasonably stable instrument that may be used in postdisaster contexts to assess emotional distress and individual changes in mental health symptoms. PMID:24512425

Change in "resolved plans" and "suicidal ideation" factors of suicidality after participation in an intensive outpatient treatment program.

PubMed

Minnix, Jennifer A; Romero, Catherine; Joiner, Thomas E; Weinberg, Elizabeth F

2007-11-01

This study aims to investigate factors related to suicide in a unique clinical population with more chronic psychopathology than many outpatient samples. One hundred and five adult outpatients were included in the current study. We predicted that higher scores on the resolved plans and preparation (RPP) factor of the Beck Suicide Scale [Beck, A.T., Kovacs, M., Weissman, M., (1979). Assessment of suicidal intention: The scale for suicidal ideation. Journal of Consulting and Clinical Psychology 47, 343-352] would predict multiple attempter status even after accounting for co-morbid diagnoses and suicidal ideation (SI) factor scores. Additionally, we predicted that the scores on the RPP factor would decrease less over time than scores on the SI factor. Results were consistent with both hypotheses, suggesting that RPP factor scores were uniquely predictive of status as a multiple attempter and were more stable over time. Mental health diagnoses were rendered without the use of a structured interview and therefore no reliability data were collected.

Estimation of geopotential from satellite-to-satellite range rate data: Numerical results

NASA Technical Reports Server (NTRS)

Thobe, Glenn E.; Bose, Sam C.

1987-01-01

A technique for high-resolution geopotential field estimation by recovering the harmonic coefficients from satellite-to-satellite range rate data is presented and tested against both a controlled analytical simulation of a one-day satellite mission (maximum degree and order 8) and then against a Cowell method simulation of a 32-day mission (maximum degree and order 180). Innovations include: (1) a new frequency-domain observation equation based on kinetic energy perturbations which avoids much of the complication of the usual Keplerian element perturbation approaches; (2) a new method for computing the normalized inclination functions which unlike previous methods is both efficient and numerically stable even for large harmonic degrees and orders; (3) the application of a mass storage FFT to the entire mission range rate history; (4) the exploitation of newly discovered symmetries in the block diagonal observation matrix which reduce each block to the product of (a) a real diagonal matrix factor, (b) a real trapezoidal factor with half the number of rows as before, and (c) a complex diagonal factor; (5) a block-by-block least-squares solution of the observation equation by means of a custom-designed Givens orthogonal rotation method which is both numerically stable and tailored to the trapezoidal matrix structure for fast execution.

Robust dynamics in minimal hybrid models of genetic networks

PubMed Central

Perkins, Theodore J.; Wilds, Roy; Glass, Leon

2010-01-01

Many gene-regulatory networks necessarily display robust dynamics that are insensitive to noise and stable under evolution. We propose that a class of hybrid systems can be used to relate the structure of these networks to their dynamics and provide insight into the origin of robustness. In these systems, the genes are represented by logical functions, and the controlling transcription factor protein molecules are real variables, which are produced and destroyed. As the transcription factor concentrations cross thresholds, they control the production of other transcription factors. We discuss mathematical analysis of these systems and show how the concepts of robustness and minimality can be used to generate putative logical organizations based on observed symbolic sequences. We apply the methods to control of the cell cycle in yeast. PMID:20921006

Robust dynamics in minimal hybrid models of genetic networks.

PubMed

Perkins, Theodore J; Wilds, Roy; Glass, Leon

2010-11-13

Many gene-regulatory networks necessarily display robust dynamics that are insensitive to noise and stable under evolution. We propose that a class of hybrid systems can be used to relate the structure of these networks to their dynamics and provide insight into the origin of robustness. In these systems, the genes are represented by logical functions, and the controlling transcription factor protein molecules are real variables, which are produced and destroyed. As the transcription factor concentrations cross thresholds, they control the production of other transcription factors. We discuss mathematical analysis of these systems and show how the concepts of robustness and minimality can be used to generate putative logical organizations based on observed symbolic sequences. We apply the methods to control of the cell cycle in yeast.

Sexual Assertiveness Scale (SAS) for women: development and validation.

PubMed

Morokoff, P J; Quina, K; Harlow, L L; Whitmire, L; Grimley, D M; Gibson, P R; Burkholder, G J

1997-10-01

Four studies were conducted to develop and validate the Sexual Assertiveness Scale (SAS), a measure of sexual assertiveness in women that consists of factors measuring initiation, refusal, and pregnancy-sexually transmitted disease prevention assertiveness. A total of 1,613 women from both university and community populations were studied. Confirmatory factor analyses demonstrated that the 3 factors remained stable across samples of university and community women. A structural model was tested in 2 samples, indicating that sexual experience, anticipated negative partner response, and self-efficacy are consistent predictors of sexual assertiveness. Sexual assertiveness was found to be somewhat related to relationship satisfaction, power, and length. The community sample was retested after 6 months and 1 year to establish test-retest reliability. The SAS provides a reliable instrument for assessing and understanding women's sexual assertiveness.

Using the electrochemical dimension to build water/Ru(0001) phase diagram

NASA Astrophysics Data System (ADS)

Lespes, Nicolas; Filhol, Jean-Sébastien

2015-01-01

The water monolayer/Ru(0001) electrochemical phase diagram as a function of surface potential and temperature is built using a DFT approach. The monolayer structure with temperature is extracted following the zero-charge line in good agreement with experiments. Below 140 K, a mix of oppositely charged hydroxyl/water and hydride/water domains is found stable; above 140 K, water molecules desorb from the hydride phase leading to a mixture of oppositely charged surface hydride and hydroxyl/water phases; above 280 K, all the residual adsorbed water desorbs. For undissociated water, a Chain structure is found stable and desorbs above 150 K. The observed nano-sized domains are suggested to be the balance between hydroxyl/hydride repulsion that tends to create two well separated domains and opposite charging that tends to favor a domain mix. An isotopic effect is computed to reduce by a factor of 160 the kinetic rate of D2O dissociation (compared to H2O) and is linked to the reduction of the ZPE in the transition state caused by a proton transport chain. Water monolayer/Ru(0001) has a specific reactivity and its organization is highly sensitive to the surface potential suggesting that under electrochemical conditions, the potential is not only tuning directly the chemical reactivity but also indirectly through the solvent structure.

Combined effect of boundary layer recirculation factor and stable energy on local air quality in the Pearl River Delta over southern China.

PubMed

Li, Haowen; Wang, Baomin; Fang, Xingqin; Zhu, Wei; Fan, Qi; Liao, Zhiheng; Liu, Jian; Zhang, Asi; Fan, Shaojia

2018-03-01

Atmospheric boundary layer (ABL) has a significant impact on the spatial and temporal distribution of air pollutants. In order to gain a better understanding of how ABL affects the variation of air pollutants, atmospheric boundary layer observations were performed at Sanshui in the Pearl River Delta (PRD) region over southern China during the winter of 2013. Two types of typical ABL status that could lead to air pollution were analyzed comparatively: weak vertical diffusion ability type (WVDAT) and weak horizontal transportation ability type (WHTAT). Results show that (1) WVDAT was featured by moderate wind speed, consistent wind direction, and thick inversion layer at 600~1000 m above ground level (AGL), and air pollutants were restricted in the low altitudes due to the stable atmospheric structure; (2) WHTAT was characterized by calm wind, varied wind direction, and shallow intense ground inversion layer, and air pollutants accumulated in locally because of strong recirculation in the low ABL; (3) recirculation factor (RF) and stable energy (SE) were proved to be good indicators for horizontal transportation ability and vertical diffusion ability of the atmosphere, respectively. Combined utilization of RF and SE can be very helpful in the evaluation of air pollution potential of the ABL. Air quality data from ground and meteorological data collected from radio sounding in Sanshui in the Pearl River Delta showed that local air quality was poor when wind reversal was pronounced or temperature stratification state was stable. The combination of horizontal and vertical transportation ability of the local atmosphere should be taken into consideration when evaluating local environmental bearing capacity for air pollution.

An ab initio study on the structural, electronic and mechanical properties of quaternary full-Heusler alloys FeMnCrSn and FeMnCrSb

NASA Astrophysics Data System (ADS)

Erkişi, Aytaç

2018-06-01

The quaternary full Heusler alloys FeMnCrSn and FeMnCrSb, which have face-centred cubic (FCC) crystal structure and conform to ? space group with 216 space number, have been investigated using Generalised Gradient Approximation (GGA) in the Density Functional Theory (DFT) as implemented in VASP (Vienna Ab initio Simulation Package) software. These alloys are considered in ferromagnetic (FM) order. After the investigation of structural stability of these alloys, their mechanical and thermal properties and also electronic band structures have been examined. The calculated spin-polarised electronic band structures and total electronic density of states (DOS) within GGA approximation show that these alloys can exhibit both metallic and half-metallic characters in different structural phases. The calculated formation enthalpies and the plotted energy-volume graphs show that Type-III phase is most stable structural phase for these materials. Also, FeMnCrSb alloy in Type-I/Type-III phases and FeMnCrSn alloy in Type-III phase show half-metallic behaviour with integer total magnetic moments almost 2 and 1 μB per formula unit, respectively, since there are band gaps observed in spin-down states, whereas they have metallic behaviour in majority bands. Other structural phases of both systems are also metallic. Moreover, the calculated elastic constants and the estimated anisotropy shear factors indicate that these materials are stable mechanically in all of three phases except FeMnCrSn in Type-I phase that does not satisfy Born stability criteria in this phase and have high anisotropic behaviour.

Self-Criticism: A Measure of Uncompassionate Behaviors Toward the Self, Based on the Negative Components of the Self-Compassion Scale.

PubMed

Montero-Marín, Jesús; Gaete, Jorge; Demarzo, Marcelo; Rodero, Baltasar; Lopez, Luiz C Serrano; García-Campayo, Javier

2016-01-01

The use of the Self-Compassion Scale (SCS) as a single measure has been pointed out as problematic by many authors and its originally proposed structure has repeatedly been called into question. The negative facets of this construct are more strongly related to psychopathology than the positive indicators. The aim of this study was to evaluate and compare the different structures proposed for the SCS, including a new measure based only on the negative factors, and to assess the psychometric features of the more plausible solution. The study employed a cross-sectional and cross-cultural design. A sample of Brazilian (n = 406) and Spanish (n = 416) primary care professionals completed the SCS, and other questionnaires to measure psychological health-related variables. The SCS factor structure was estimated using confirmatory factor analysis by the maximum likelihood method. Internal consistency was assessed by squaring the correlation between the latent true variable and the observed variables. The relationships between the SCS and other constructs were analyzed using Spearman's r s . The structure with the best fit was comprised of the three negative first-order factors of "self-judgment", "isolation" and "over-identification", and one negative second-order factor, which has been named "self-criticism" [CFI = 0.92; RMSEA = 0.06 (90% CI = 0.05-0.07); SRMR = 0.05]. This solution was supported by both samples, presented partial metric invariance [CFI = 0.91; RMSEA = 0.06 (90% CI = 0.05-0.06); SRMR = 0.06], and showed significant correlations with other health-related psychological constructs. Reliability was adequate for all the dimensions (R ≥ 0.70). The original structure proposed for the SCS was not supported by the data. Self-criticism, comprising only the negative SCS factors, might be a measure of uncompassionate behaviors toward the self, with good psychometric properties and practical implications from a clinical point of view, reaching a stable structure and overcoming possible methodological artifacts.

A longitudinal twin study of borderline and antisocial personality disorder traits in early to middle adulthood

PubMed Central

Reichborn-Kjennerud, T.; Czajkowski, N.; Ystrøm, E.; Ørstavik, R.; Aggen, S. H.; Tambs, K.; Torgersen, S.; Neale, M. C.; Røysamb, E.; Krueger, R. F.; Knudsen, G. P.; Kendler, K. S.

2015-01-01

Background Antisocial personality disorder (ASPD) and borderline personality disorder (BPD) share genetic and environmental risk factors. Little is known about the temporal stability of these etiological factors in adulthood. Method DSM-IV criteria for ASPD and BPD were assessed using structured interviews in 2282 Norwegian twins in early adulthood and again approximately 10 years later. Longitudinal biometric models were used to analyze the number of endorsed criteria. Results The mean criterion count for ASPD and BPD decreased 40% and 28%, respectively, from early to middle adulthood. Rank-order stability was 0.58 for ASPD and 0.45 for BPD. The best-fitting longitudinal twin model included only genetic and individual-specific environmental factors. Genetic effects, both those shared by ASPD and BPD, and those specific to each disorder remained completely stable. The unique environmental effects, however, changed substantially, with a correlation across time of 0.19 for the shared effects, and 0.39 and 0.15, respectively, for those specific to ASPD and BPD. Genetic effects accounted for 71% and 72% of the stability over time for ASPD and BPD, respectively. The genetic and environmental correlations between ASPD and BPD were 0.73, and 0.43, respectively, at both time points. Conclusion ASPD and BPD traits were moderately stable from early to middle adulthood, mostly due to genetic risk factors which did not change over the 10-year assessment period. Environmental risk factors were mostly transient, and appear to be the main source of phenotypic change. Genetic liability factors were, to a large extent, shared by ASPD and BPD. PMID:26050739

A longitudinal twin study of borderline and antisocial personality disorder traits in early to middle adulthood.

PubMed

Reichborn-Kjennerud, T; Czajkowski, N; Ystrøm, E; Ørstavik, R; Aggen, S H; Tambs, K; Torgersen, S; Neale, M C; Røysamb, E; Krueger, R F; Knudsen, G P; Kendler, K S

2015-10-01

Antisocial personality disorder (ASPD) and borderline personality disorder (BPD) share genetic and environmental risk factors. Little is known about the temporal stability of these etiological factors in adulthood. DSM-IV criteria for ASPD and BPD were assessed using structured interviews in 2282 Norwegian twins in early adulthood and again approximately 10 years later. Longitudinal biometric models were used to analyze the number of endorsed criteria. The mean criterion count for ASPD and BPD decreased 40% and 28%, respectively, from early to middle adulthood. Rank-order stability was 0.58 for ASPD and 0.45 for BPD. The best-fitting longitudinal twin model included only genetic and individual-specific environmental factors. Genetic effects, both those shared by ASPD and BPD, and those specific to each disorder remained completely stable. The unique environmental effects, however, changed substantially, with a correlation across time of 0.19 for the shared effects, and 0.39 and 0.15, respectively, for those specific to ASPD and BPD. Genetic effects accounted for 71% and 72% of the stability over time for ASPD and BPD, respectively. The genetic and environmental correlations between ASPD and BPD were 0.73, and 0.43, respectively, at both time points. ASPD and BPD traits were moderately stable from early to middle adulthood, mostly due to genetic risk factors which did not change over the 10-year assessment period. Environmental risk factors were mostly transient, and appear to be the main source of phenotypic change. Genetic liability factors were, to a large extent, shared by ASPD and BPD.

Structural and electronic transport properties of compound forming HgPb liquid alloy using ab-initio pseudopotential

NASA Astrophysics Data System (ADS)

Sharma, Nalini; Thakur, Anil; Ahluwalia, P. K.

2013-02-01

The electrical resistivity of compound forming liquid alloy HgPb is studied as a function of concentration. Hard sphere diameters of Hg and Pb are obtained through the inter-ionic pair potential evaluated using Troullier and Martins ab initio pseudopotential, which have been used to calculate partial structure factors. Considering the liquid alloy to be a ternary mixture Ziman's formula for calculating the resistivity of binary liquid alloys, modified for complex formation, has been used. The concentration dependence in resistivity occurs due to preferential ordering of unlike atoms as nearest neighbours with help of complex formation model. Though the compound HgiPbi as per structure peaks is found to be less stable. However it contributes significantly to resistivity as compared to bare ions.

Patterns and Predictors of Language and Literacy Abilities 4-10 Years in the Longitudinal Study of Australian Children.

PubMed

Zubrick, Stephen R; Taylor, Catherine L; Christensen, Daniel

2015-01-01

Oral language is the foundation of literacy. Naturally, policies and practices to promote children's literacy begin in early childhood and have a strong focus on developing children's oral language, especially for children with known risk factors for low language ability. The underlying assumption is that children's progress along the oral to literate continuum is stable and predictable, such that low language ability foretells low literacy ability. This study investigated patterns and predictors of children's oral language and literacy abilities at 4, 6, 8 and 10 years. The study sample comprised 2,316 to 2,792 children from the first nationally representative Longitudinal Study of Australian Children (LSAC). Six developmental patterns were observed, a stable middle-high pattern, a stable low pattern, an improving pattern, a declining pattern, a fluctuating low pattern, and a fluctuating middle-high pattern. Most children (69%) fit a stable middle-high pattern. By contrast, less than 1% of children fit a stable low pattern. These results challenged the view that children's progress along the oral to literate continuum is stable and predictable. Multivariate logistic regression was used to investigate risks for low literacy ability at 10 years and sensitivity-specificity analysis was used to examine the predictive utility of the multivariate model. Predictors were modelled as risk variables with the lowest level of risk as the reference category. In the multivariate model, substantial risks for low literacy ability at 10 years, in order of descending magnitude, were: low school readiness, Aboriginal and/or Torres Strait Islander status and low language ability at 8 years. Moderate risks were high temperamental reactivity, low language ability at 4 years, and low language ability at 6 years. The following risk factors were not statistically significant in the multivariate model: Low maternal consistency, low family income, health care card, child not read to at home, maternal smoking, maternal education, family structure, temperamental persistence, and socio-economic area disadvantage. The results of the sensitivity-specificity analysis showed that a well-fitted multivariate model featuring risks of substantive magnitude did not do particularly well in predicting low literacy ability at 10 years.

Development and initial validation of the internalization of Asian American stereotypes scale.

PubMed

Shen, Frances C; Wang, Yu-Wei; Swanson, Jane L

2011-07-01

This research consists of four studies on the initial reliability and validity of the Internalization of Asian American Stereotypes Scale (IAASS), a self-report instrument that measures the degree Asian Americans have internalized racial stereotypes about their own group. The results from the exploratory and confirmatory factor analyses support a stable four-factor structure of the IAASS: Difficulties with English Language Communication, Pursuit of Prestigious Careers, Emotional Reservation, and Expected Academic Success. Evidence for concurrent and discriminant validity is presented. High internal-consistency and test-retest reliability estimates are reported. A discussion of how this scale can contribute to research and practice regarding internalized stereotyping among Asian Americans is provided.

Structural, stability, and vibrational properties of BinPm clusters

NASA Astrophysics Data System (ADS)

Shen, Wanting; Han, Lihong; Liang, Dan; Zhang, Chunfang; Ruge, Quhe; Wang, Shumin; Lu, Pengfei

2018-04-01

An in-depth investigation is performed on stability mechanisms, electronic and optical properties of III-V semiconductor vapor phases clusters. First principles electronic structure calculations of CAM-B3LYP are performed on neutral BinPm (n + m ≤ 14) clusters. The geometrical evolution of all stable structures remains amorphous as the clusters size increases. Binding energies (BEs), energy gains and highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO) gaps confirm that all four-atom structures of BinPm clusters have more stable optical properties. Orbitals composition and vibrational spectra of stable clusters are analyzed. Our calculations will contribute to the study of diluted bismuth alloys and compounds.

Experimental investigation of broadband energy harvesting of a bi-stable composite piezoelectric plate

NASA Astrophysics Data System (ADS)

Pan, Diankun; Ma, Benbiao; Dai, Fuhong

2017-03-01

In this work, a bi-stable vibration energy harvester is presented to scavenge energy from ambient vibrations over a wide frequency range. This bi-stable harvester consists of a bi-stable hybrid composite plate as host structure and several pieces of piezoelectric ceramics. Three linear harvesters with the same geometry were employed as the control samples to illustrate the advantages of this bi-stable harvester. The voltage-frequency responses were measured with different g-level excitations, and the output powers across various resistances were measured at different frequencies and accelerations. Unlike the linear harvesters which are effective only near their natural frequencies, the obvious nonlinearities of this bi-stable harvester broaden its working bandwidth. Additionally, the characteristics of this bi-stable host structure contribute to the output power. Under the same condition, when this bi-stable harvester is under cross-well oscillation pattern the maximum output powers are several times higher than those of the linear harvesters. The measured highest output power of this bi-stable harvester is 36.2 mW with 38 Hz frequency and 5g acceleration (g = 9.8 m s-2).

Realistic Fasting Does Not Affect Stable Isotope Levels of a Metabolically Efficient Salamander

EPA Science Inventory

Stable isotopes are commonly used to examine various aspects of animal ecology. The use of stable isotopes generally proceeds under the implicit assumption that resource use is the only factor driving variation in stable isotope levels; however, a wealth of studies demonstrate a...

Factors affecting the use of patient survey data for quality improvement in the Veterans Health Administration

PubMed Central

2011-01-01

Background Little is known about how to use patient feedback to improve experiences of health care. The Veterans Health Administration (VA) conducts regular patient surveys that have indicated improved care experiences over the past decade. The goal of this study was to assess factors that were barriers to, or promoters of, efforts to improve care experiences in VA facilities. Methods We conducted case studies at two VA facilities, one with stable high scores on inpatient reports of emotional support between 2002 and 2006, and one with stable low scores over the same period. A semi-structured interview was used to gather information from staff who worked with patient survey data at the study facilities. Data were analyzed using a previously developed qualitative framework describing organizational, professional and data-related barriers and promoters to data use. Results Respondents reported more promoters than barriers to using survey data, and particularly support for improvement efforts. Themes included developing patient-centered cultures, quality improvement structures such as regular data review, and training staff in patient-centered behaviors. The influence of incentives, the role of nursing leadership, and triangulating survey data with other data on patients' views also emerged as important. It was easier to collect data on current organization and practice than those in the past and this made it difficult to deduce which factors might influence differing facility performance. Conclusions Interviews with VA staff provided promising examples of how systematic processes for using survey data can be implemented as part of wider quality improvement efforts. However, prospective studies are needed to identify the most effective strategies for using patient feedback to improve specific aspects of patient-centered care. PMID:22151714

Origin of Abelian gauge symmetries in heterotic/F-theory duality

DOE PAGES

Cvetič, Mirjam; Grassi, Antonella; Klevers, Denis; ...

2016-04-07

Here, we study aspects of heterotic/F-theory duality for compactifications with Abelian gauge symmetries. We consider F-theory on general Calabi-Yau manifolds with a rank one Mordell-Weil group of rational sections. By rigorously performing the stable degeneration limit in a class of toric models, and also derive both the Calabi-Yau geometry and the spectral cover describing the vector bundle in the heterotic dual theory. We carefully investigate the spectral cover employing the group law on the elliptic curve in the heterotic theory. We find in explicit examples that there are three different classes of heterotic duals that have U(1) factors in theirmore » low energy effective theories: split spectral covers describing bundles with S(U(m) x U(1)) structure group, spectral covers containing torsional sections that seem to give rise to bundles with SU(m) x Z_k structure group and bundles with purely non-Abelian structure groups having a centralizer in E_8 containing a U(1) factor. In the former two cases, it is required that the elliptic fibration on the heterotic side has a non-trivial Mordell-Weil group. And while the number of geometrically massless U(1)'s is determined entirely by geometry on the F-theory side, on the heterotic side the correct number of U(1)'s is found by taking into account a Stuckelberg mechanism in the lower-dimensional effective theory. Finally, in geometry, this corresponds to the condition that sections in the two half K3 surfaces that arise in the stable degeneration limit of F-theory can be glued together globally.« less

High-Q Wafer Level Package Based on Modified Tri-Layer Anodic Bonding and High Performance Getter and Its Evaluation for Micro Resonant Pressure Sensor.

PubMed

Wang, Liying; Du, Xiaohui; Wang, Lingyun; Xu, Zhanhao; Zhang, Chenying; Gu, Dandan

2017-03-16

In order to achieve and maintain a high quality factor (high-Q) for the micro resonant pressure sensor, this paper presents a new wafer level package by adopting cross-layer anodic bonding technique of the glass/silicon/silica (GSS) stackable structure and integrated Ti getter. A double-layer structure similar to a silicon-on-insulator (SOI) wafer is formed after the resonant layer and the pressure-sensitive layer are bonded by silicon direct bonding (SDB). In order to form good bonding quality between the pressure-sensitive layer and the glass cap layer, the cross-layer anodic bonding technique is proposed for vacuum package by sputtering Aluminum (Al) on the combination wafer of the pressure-sensitive layer and the resonant layer to achieve electrical interconnection. The model and the bonding effect of this technique are discussed. In addition, in order to enhance the performance of titanium (Ti) getter, the prepared and activation parameters of Ti getter under different sputtering conditions are optimized and discussed. Based on the optimized results, the Ti getter (thickness of 300 nm to 500 nm) is also deposited on the inside of the glass groove by magnetron sputtering to maintain stable quality factor (Q). The Q test of the built testing system shows that the number of resonators with a Q value of more than 10,000 accounts for more than 73% of the total. With an interval of 1.5 years, the Q value of the samples remains almost constant. It proves the proposed cross-layer anodic bonding and getter technique can realize high-Q resonant structure for long-term stable operation.

Childhood Family Structure and Intergenerational Income Mobility in the United States.

PubMed

Bloome, Deirdre

2017-04-01

The declining prevalence of two-parent families helped increase income inequality over recent decades. Does family structure also condition how economic (dis)advantages pass from parents to children? If so, shifts in the organization of family life may contribute to enduring inequality between groups defined by childhood family structure. Using National Longitudinal Survey of Youth data, I combine parametric and nonparametric methods to reveal how family structure moderates intergenerational income mobility in the United States. I find that individuals raised outside stable two-parent homes are much more mobile than individuals from stable two-parent families. Mobility increases with the number of family transitions but does not vary with children's time spent coresiding with both parents or stepparents conditional on a transition. However, this mobility indicates insecurity, not opportunity. Difficulties maintaining middle-class incomes create downward mobility among people raised outside stable two-parent homes. Regardless of parental income, these people are relatively likely to become low-income adults, reflecting a new form of perverse equality. People raised outside stable two-parent families are also less likely to become high-income adults than people from stable two-parent homes. Mobility differences account for about one-quarter of family-structure inequalities in income at the bottom of the income distribution and more than one-third of these inequalities at the top.

Factors affecting stability and change in risky driving from late adolescence to the late twenties.

PubMed

Vassallo, Suzanne; Lahausse, Julie; Edwards, Ben

2016-03-01

The risky driving tendencies of young drivers has been extensively researched, but much less is known about across-time patterns of risky driving behavior and the factors which influence these. This study identified factors associated with stable, increasing and decreasing risky driving trajectories among 751 Australian drivers participating in an ongoing longitudinal study. Five groups were formed on the basis of participants' patterns of risky driving from 19-20 to 27-28 years (i.e., stable low-risk, stable speeding, stable high-risk, increasing and decreasing). Very few participants exhibited a stable high-risk pattern. Characteristics that differentiated the different across-time groups were identified using Multinomial Logistic Regression. The most consistent correlates of risky driving patterns were antisocial behavior, binge drinking and relationship status. Sex, school completion, temperament, civic engagement, and antisocial peer friendships were also correlated with different across-time patterns. The implications of these findings for road safety are discussed. Crown Copyright © 2015. Published by Elsevier Ltd. All rights reserved.

Measurement of stable changes of self-management skills after rehabilitation: a latent state-trait analysis of the Health Education Impact Questionnaire (heiQ™).

PubMed

Schuler, M; Musekamp, G; Bengel, J; Schwarze, M; Spanier, K; Gutenbrunner, Chr; Ehlebracht-König, I; Nolte, S; Osborne, R H; Faller, H

2014-11-01

To assess stable effects of self-management programs, measurement instruments should primarily capture the attributes of interest, for example, the self-management skills of the measured persons. However, measurements of psychological constructs are always influenced by both aspects of the situation (states) and aspects of the person (traits). This study tests whether the Health Education Impact Questionnaire (heiQ™), an instrument assessing a wide range of proximal outcomes of self-management programs, is primarily influenced by person factors instead of situational factors. Furthermore, measurement invariance over time, changes in traits and predictors of change for each heiQ™ scale were examined. Subjects were N = 580 patients with rheumatism, asthma, orthopedic conditions or inflammatory bowel disease, who filled out the heiQ™ at the beginning, the end of and 3 months after a disease-specific inpatient rehabilitation program in Germany. Structural equation modeling techniques were used to estimate latent trait-change models and test for measurement invariance in each heiQ™ scale. Coefficients of consistency, occasion specificity and reliability were computed. All scales showed scalar invariance over time. Reliability coefficients were high (0.80-0.94), and consistency coefficients (0.49-0.79) were always substantially higher than occasion specificity coefficients (0.14-0.38), indicating that the heiQ™ scales primarily capture person factors. Trait-changes with small to medium effect sizes were shown in five scales and were affected by sex, age and diagnostic group. The heiQ™ can be used to assess stable effects in important outcomes of self-management programs over time, e.g., changes in self-management skills or emotional well-being.

On stability of the structure of implicit personality theory over situations.

PubMed

Hochwälder, J

1995-12-01

In the present study, the following (hitherto unaddressed) question was posed: "Is the structure of implicit personality theory stable over situations?". In order to answer this question, correlation coefficients were computed between different aspects of two trait-structures obtained under different situational conditions. The results seem to indicate that the structure of IPT is stable over situations. The results are discussed in the light of some methodological considerations.

Perceptual Learning Immediately Yields New Stable Motor Coordination

ERIC Educational Resources Information Center

Wilson, Andrew D.; Snapp-Childs, Winona; Bingham, Geoffrey P.

2010-01-01

Coordinated rhythmic movement is specifically structured in humans. Movement at 0[degrees] mean relative phase is maximally stable, 180[degrees] is less stable, and other coordinations can, but must, be learned. Variations in perceptual ability play a key role in determining the observed stabilities so we investigated whether stable movements can…

A new concept for active bistable twisting structures

NASA Astrophysics Data System (ADS)

Schultz, Marc R.

2005-05-01

A novel type of morphing structure capable of a large change in shape with a small energy input is discussed in this paper. The considered structures consist of two curved shells that are joined in a specific manner to form a bistable airfoil-like structure. The two stable shapes have a difference in axial twist, and the structure may be transformed between the stable shapes by a simple snap-through action. The benefit of a bistable structure of this type is that, if the stable shapes are operational shapes, power is needed only to transform the structure from one shape to another. The discussed structures could be used in aerodynamic applications such as morphing wings, or as aerodynamic control surfaces. The investigation discussed in this paper considers both experiment and finite-element analysis. Several graphite-epoxy composite and one steel device were created as proof-of-concept models. To demonstrate active control of these structures, piezocomposite actuators were applied to one of the composite structures and used to transform the structure between stable shapes. The analysis was used to compare the predicted shapes with the experimental shapes, and to study how changes to the geometric input values affected the shape and operational characteristics of the structures. The predicted shapes showed excellent agreement with the experimental shapes, and the results of the parametric study suggest that the shapes and the snap-through characteristics can be easily tailored to meet specific needs.

A fast, preconditioned conjugate gradient Toeplitz solver

NASA Technical Reports Server (NTRS)

Pan, Victor; Schrieber, Robert

1989-01-01

A simple factorization is given of an arbitrary hermitian, positive definite matrix in which the factors are well-conditioned, hermitian, and positive definite. In fact, given knowledge of the extreme eigenvalues of the original matrix A, an optimal improvement can be achieved, making the condition numbers of each of the two factors equal to the square root of the condition number of A. This technique is to applied to the solution of hermitian, positive definite Toeplitz systems. Large linear systems with hermitian, positive definite Toeplitz matrices arise in some signal processing applications. A stable fast algorithm is given for solving these systems that is based on the preconditioned conjugate gradient method. The algorithm exploits Toeplitz structure to reduce the cost of an iteration to O(n log n) by applying the fast Fourier Transform to compute matrix-vector products. Matrix factorization is used as a preconditioner.

Causes and remedies for the dominant risk factors in Enterprise System implementation projects: the consultants' perspective.

PubMed

Lech, Przemysław

2016-01-01

The purpose of this research was to investigate the causes of the dominant risk factors, affecting Enterprise System implementation projects and propose remedies for those risk factors from the perspective of implementation consultants. The study used a qualitative research strategy, based on e-mail interviews, semi-structured personal interviews with consultants and participant observation during implementation projects. The main contribution of this paper is that it offers viable indications of how to mitigate the dominant risk factors. These indications were grouped into the following categories: stable project scope, smooth communication supported by the project management, dedicated, competent and decision-making client team, competent and engaged consultant project manager, schedule and budget consistent with the project scope, use of methodology and procedures, enforced and enabled by the project managers, competent and dedicated consultants. A detailed description is provided for each category.

Engineering the thermostability of β-glucuronidase from Penicillium purpurogenum Li-3 by loop transplant.

PubMed

Feng, Xudong; Tang, Heng; Han, Beijia; Zhang, Liang; Lv, Bo; Li, Chun

2016-12-01

In this study, we proposed a loop transplant strategy to improve the thermostability of Penicillium purpurogenum Li-3 β-glucuronidase expressed in Escherichia coli (abbreviated to PGUS-E). Firstly, three unstable surface loops of PGUS-E to be replaced were identified with regards to B-factor values and in-depth structure analysis: loops 205-211, 258-263, and 25-31. Then, based on B-factor analysis, eight stable loops for substitution were selected from two typical thermophilic glycosidases which had low homology with PGUS-E (less than 25 %). By analyzing the common features of these stable loops, it was found that they shared a common residue skeleton DXXTX(X)R, based on this, three chimera loops were also manually designed: RSQTSND, RSSTQRD, and DDQTSR. All these loops were introduced to replace the unstable loops of PGUS-E by homology structure modeling, and only mutants with increased hydrogen bonds number and good compatibility with the local mutated region were further subjected to experimental verification. By using this strategy, 10 mutants were experimentally generated, among which three mutants, M1, M3, and M8, were obtained which showed 11.8, 3.3, and 9.4 times higher half-life at 70 °C than that of wild-type (8.5 min). Finally, the MD simulation indicated that the increased hydrogen bonds, decreased flexibility of N-terminal, and increased π-π stacking interaction were responsible for the improved thermostability.

The activation of fibroblast growth factors by heparin: synthesis, structure, and biological activity of heparin-like oligosaccharides.

PubMed

de Paz, J L; Angulo, J; Lassaletta, J M; Nieto, P M; Redondo-Horcajo, M; Lozano, R M; Giménez-Gallego, G; Martín-Lomas, M

2001-09-03

An effective strategy has been designed for the synthesis of oligosaccharides of different sizes structurally related to the regular region of heparin; this is illustrated by the preparation of hexasaccharide 1 and octasaccharide 2. This synthetic strategy provides the oligosaccharide sequence containing a D-glucosamine unit at the nonreducing end that is not available either by enzymatic or chemical degradation of heparin. It may permit, after slight modifications, the preparation of oligosaccharide fragments with different charge distribution as well. NMR spectroscopy and molecular dynamics simulations have shown that the overall structure of 1 in solution is a stable right-hand helix with four residues per turn. Hexasaccharide 1 and, most likely, octasaccharide 2 are, therefore, chemically well-defined structural models of naturally occurring heparin-like oligosaccharides for use in binding and biological activity studies. Both compounds 1 and 2 induce the mitogenic activity of acid fibroblast growth factor (FGF1), with the half-maximum activating concentration of 2 being equivalent to that of heparin. Sedimentation equilibrium analysis with compound 2 suggests that heparin-induced FGF1 dimerization is not an absolute requirement for biological activity.

The Pressure Dependence of Structural, Electronic, Mechanical, Vibrational, and Thermodynamic Properties of Palladium-Based Heusler Alloys

NASA Astrophysics Data System (ADS)

Çoban, Cansu

2017-08-01

The pressure dependent behaviour of the structural, electronic, mechanical, vibrational, and thermodynamic properties of Pd2TiX (X=Ga, In) Heusler alloys was investigated by ab initio calculations. The lattice constant, the bulk modulus and its first pressure derivative, the electronic band structure and the density of states (DOS), mechanical properties such as elastic constants, anisotropy factor, Young's modulus, etc., the phonon dispersion curves and phonon DOS, entropy, heat capacity, and free energy were obtained under pressure. It was determined that the calculated lattice parameters are in good agreement with the literature, the elastic constants obey the stability criterion, and the phonon dispersion curves have no negative frequency which shows that the compounds are stable. The band structures at 0, 50, and 70 GPa showed valence instability at the L point which explains the superconductivity in Pd2TiX (X=Ga, In).

The latent structure of post-traumatic stress disorder among Arabic-speaking refugees receiving psychiatric treatment in Denmark.

PubMed

Vindbjerg, Erik; Carlsson, Jessica; Mortensen, Erik Lykke; Elklit, Ask; Makransky, Guido

2016-09-05

Refugees are known to have high rates of post-traumatic stress disorder (PTSD). Although recent years have seen an increase in the number of refugees from Arabic speaking countries in the Middle East, no study so far has validated the construct of PTSD in an Arabic speaking sample of refugees. Responses to the Harvard Trauma Questionnaire (HTQ) were obtained from 409 Arabic-speaking refugees diagnosed with PTSD and undergoing treatment in Denmark. Confirmatory factor analysis was used to test and compare five alternative models. All four- and five-factor models provided sufficient fit indices. However, a combination of excessively small clusters, and a case of mistranslation in the official Arabic translation of the HTQ, rendered results two of the models inadmissible. A post hoc analysis revealed that a simpler factor structure is supported, once local dependence is addressed. Overall, the construct of PTSD is supported in this sample of Arabic-speaking refugees. Apart from pursuing maximum fit, future studies may wish to test simpler, potentially more stable models, which allow a more informative analysis of individual items.

The Positive Psychology Outcome Measure (PPOM) for people with dementia: Psychometric properties and factor structure.

PubMed

Stoner, Charlotte R; Orrell, Martin; Spector, Aimee

To conduct an in-depth psychometric assessment of the PPOM; a measure of hope and resilience. An observational study at five NHS trusts across England. Participants either completed the study using self-complete or interview led procedures, depending on their preference. Assessments were internal consistency, floor and ceiling effects, test-retest reliability, convergent validity and factor structure. 225 participants were recruited and completed the study, with a subsample of 48 comprising the test-retest sample. Internal consistency was excellent α = 0.94, and significant correlations were observed between quality of life (r = 0.627, p < .001), depression (r = -0.699, p < .001) and the Control, Autonomy, Self-realisation and Pleasure Scale (CASP-19; r = 0.73, p < .001). The PPOM remained moderately stable over a one week period (ICC: 880) and factor analyses indicated a two-factor structure solution with acceptable fit indices. The PPOM has robust psychometric properties and is now suitable for use research and practice. People who met the clinical criteria for depression were more likely to have lower scores on the PPOM, indicating criterion validity. Future work is needed to establish the PPOM as sensitive to change and to investigate the relationship between hope, resilience and depression further. Copyright © 2018 Elsevier B.V. All rights reserved.

Correlations of serum cystatin C and hs-CRP with vascular endothelial cell injury in patients with active systemic lupus erythematosus.

PubMed

Gao, Dong; Shao, Juan; Jin, Waishu; Xia, Xiujuan; Qu, Yan

2018-05-22

To investigate the correlations of serum cystatin C and high-sensitivity C-reactive protein (hs-CRP) with vascular endothelial cell injury in patients with active systemic lupus erythematosus (SLE). A total of 80 patients with SLE treated in our hospital from January 2016 to September 2017 were selected and randomly divided into stable-stage group (n=40) and active-stage group (n=40) using a random number table. The expressions of cystatin C and hs-CRPin stable and active stages were compared, and the inner diameters of brachial artery and levels of vascular endothelial growth factors in stable and active stages were also compared.The correlationsof expressions of cystatin C and hs-CRP in active stage with the inner diameter of brachial artery and vascular endothelial growth factor were analyzed. At the same time, the correlation between vascular endothelial growth factor and inner diameter of brachial artery in active stage was analyzed. The level of cystatin C in active stage was higher than that in stable stage (P<0.05), and the expression level of hs-CRP in active stage was also higher than that in stable stage (P<0.05). The inner diameter of brachial artery in active stage was smaller than that in stable stage (P<0.05), butthe level of vascular endothelial growth factor was higher than that in stable stage (P<0.05). The expressions of cystatin C and hs-CRP were negatively correlated with the inner diameter of brachial artery in active stage (P<0.05). The expressions of cystatin C and hs-CRP were positively correlated with vascular endothelial growth factor in active stage (P<0.05). Moreover, there was a negative correlation between vascular endothelial growth factor and inner diameter of brachial artery in active stage (P<0.05). Levels of cystatin C and hs-CRP are significantly increased in patients with active SLE, and the increase degrees are negatively correlated with the inner diameter of brachial artery under ultrasound, but positively correlated with the level of vascular endothelial growth factor in vivo.

Patients with depression, somatoform disorders, and eating disorders on the stages of change: validation of a short version of the URICA.

PubMed

Mander, Johannes; Wittorf, Andreas; Teufel, Martin; Schlarb, Angelika; Hautzinger, Martin; Zipfel, Stephan; Sammet, Isa

2012-12-01

The study aimed at constructing a time-efficient short version of the University of Rhode Island Change Assessment (URICA), and at exploring differences in the stages of change between patients with depression, somatoform disorders, and eating disorders across the course of therapy. The URICA and diverse outcome measures were administered to 253 patients in early-, middle-, and late stages of inpatient therapy. The factor structure of the short form of the URICA (URICA-S) was excellent as shown by (1) an exploratory factor analysis on a randomized one-half of the sample, (2) a confirmatory factor analysis on the other half of the sample, and (3) a stable factor structure over a 6-week interval. The resulting factors of the URICA-S were called precontemplation, contemplation, action, and maintenance. The internal consistencies of the URICA-S factors were sufficient to excellent. Supporting the criterion-related validity, the URICA-S predicted relevant outcome measures. Analyses of variance showed that the ratings on the action and the maintenance factors were differentially associated with outcome in patients with depression, somatoform disorders, and eating disorders. These findings implicate that a disorder-specific combination of action and relapse-prevention-oriented interventions might optimize outcome in inpatients with different psychiatric disorders. (c) 2012 APA, all rights reserved.

Local Nash equilibrium in social networks.

PubMed

Zhang, Yichao; Aziz-Alaoui, M A; Bertelle, Cyrille; Guan, Jihong

2014-08-29

Nash equilibrium is widely present in various social disputes. As of now, in structured static populations, such as social networks, regular, and random graphs, the discussions on Nash equilibrium are quite limited. In a relatively stable static gaming network, a rational individual has to comprehensively consider all his/her opponents' strategies before they adopt a unified strategy. In this scenario, a new strategy equilibrium emerges in the system. We define this equilibrium as a local Nash equilibrium. In this paper, we present an explicit definition of the local Nash equilibrium for the two-strategy games in structured populations. Based on the definition, we investigate the condition that a system reaches the evolutionary stable state when the individuals play the Prisoner's dilemma and snow-drift game. The local Nash equilibrium provides a way to judge whether a gaming structured population reaches the evolutionary stable state on one hand. On the other hand, it can be used to predict whether cooperators can survive in a system long before the system reaches its evolutionary stable state for the Prisoner's dilemma game. Our work therefore provides a theoretical framework for understanding the evolutionary stable state in the gaming populations with static structures.

Local Nash Equilibrium in Social Networks

PubMed Central

Zhang, Yichao; Aziz-Alaoui, M. A.; Bertelle, Cyrille; Guan, Jihong

2014-01-01

Nash equilibrium is widely present in various social disputes. As of now, in structured static populations, such as social networks, regular, and random graphs, the discussions on Nash equilibrium are quite limited. In a relatively stable static gaming network, a rational individual has to comprehensively consider all his/her opponents' strategies before they adopt a unified strategy. In this scenario, a new strategy equilibrium emerges in the system. We define this equilibrium as a local Nash equilibrium. In this paper, we present an explicit definition of the local Nash equilibrium for the two-strategy games in structured populations. Based on the definition, we investigate the condition that a system reaches the evolutionary stable state when the individuals play the Prisoner's dilemma and snow-drift game. The local Nash equilibrium provides a way to judge whether a gaming structured population reaches the evolutionary stable state on one hand. On the other hand, it can be used to predict whether cooperators can survive in a system long before the system reaches its evolutionary stable state for the Prisoner's dilemma game. Our work therefore provides a theoretical framework for understanding the evolutionary stable state in the gaming populations with static structures. PMID:25169150

Local Nash Equilibrium in Social Networks

NASA Astrophysics Data System (ADS)

Zhang, Yichao; Aziz-Alaoui, M. A.; Bertelle, Cyrille; Guan, Jihong

2014-08-01

Nash equilibrium is widely present in various social disputes. As of now, in structured static populations, such as social networks, regular, and random graphs, the discussions on Nash equilibrium are quite limited. In a relatively stable static gaming network, a rational individual has to comprehensively consider all his/her opponents' strategies before they adopt a unified strategy. In this scenario, a new strategy equilibrium emerges in the system. We define this equilibrium as a local Nash equilibrium. In this paper, we present an explicit definition of the local Nash equilibrium for the two-strategy games in structured populations. Based on the definition, we investigate the condition that a system reaches the evolutionary stable state when the individuals play the Prisoner's dilemma and snow-drift game. The local Nash equilibrium provides a way to judge whether a gaming structured population reaches the evolutionary stable state on one hand. On the other hand, it can be used to predict whether cooperators can survive in a system long before the system reaches its evolutionary stable state for the Prisoner's dilemma game. Our work therefore provides a theoretical framework for understanding the evolutionary stable state in the gaming populations with static structures.

High pressure ices.

PubMed

Hermann, Andreas; Ashcroft, N W; Hoffmann, Roald

2012-01-17

H(2)O will be more resistant to metallization than previously thought. From computational evolutionary structure searches, we find a sequence of new stable and meta-stable structures for the ground state of ice in the 1-5 TPa (10 to 50 Mbar) regime, in the static approximation. The previously proposed Pbcm structure is superseded by a Pmc2(1) phase at p = 930 GPa, followed by a predicted transition to a P2(1) crystal structure at p = 1.3 TPa. This phase, featuring higher coordination at O and H, is stable over a wide pressure range, reaching 4.8 TPa. We analyze carefully the geometrical changes in the calculated structures, especially the buckling at the H in O-H-O motifs. All structures are insulating--chemistry burns a deep and (with pressure increase) lasting hole in the density of states near the highest occupied electronic levels of what might be component metallic lattices. Metallization of ice in our calculations occurs only near 4.8 TPa, where the metallic C2/m phase becomes most stable. In this regime, zero-point energies much larger than typical enthalpy differences suggest possible melting of the H sublattice, or even the entire crystal.

Ego-resiliency reloaded: a three-component model of general resiliency.

PubMed

Farkas, Dávid; Orosz, Gábor

2015-01-01

Ego-resiliency (ER) is a capacity that enables individuals to adapt to constantly changing environmental demands. The goal of our research was to identify components of Ego-resiliency, and to test the reliability and the structural and convergent validity of the refined version of the ER11 Ego-resiliency scale. In Study 1 we used a factor analytical approach to assess structural validity and to identify factors of Ego-resiliency. Comparing alternative factor-structures, a hierarchical model was chosen including three factors: Active Engagement with the World (AEW), Repertoire of Problem Solving Strategies (RPSS), and Integrated Performance under Stress (IPS). In Study 2, the convergent and divergent validity of the ER11 scale and its factors and their relationship with resilience were tested. The results suggested that resiliency is a double-faced construct, with one function to keep the personality system stable and intact, and the other function to adjust the personality system in an adaptive way to the dynamically changing environment. The stability function is represented by the RPSS and IPS components of ER. Their relationship pattern is similar to other constructs of resilience, e.g. the Revised Connor-Davidson Resilience Scale (R-CD-RISC). The flexibility function is represented by the unit of RPSS and AEW components. In Study 3 we tested ER11 on a Hungarian online representative sample and integrated the results in a model of general resiliency. This framework allows us to grasp both the stability-focused and the plasticity-focused nature of resiliency.

Ego-Resiliency Reloaded: A Three-Component Model of General Resiliency

PubMed Central

Farkas, Dávid; Orosz, Gábor

2015-01-01

Ego-resiliency (ER) is a capacity that enables individuals to adapt to constantly changing environmental demands. The goal of our research was to identify components of Ego-resiliency, and to test the reliability and the structural and convergent validity of the refined version of the ER11 Ego-resiliency scale. In Study 1 we used a factor analytical approach to assess structural validity and to identify factors of Ego-resiliency. Comparing alternative factor-structures, a hierarchical model was chosen including three factors: Active Engagement with the World (AEW), Repertoire of Problem Solving Strategies (RPSS), and Integrated Performance under Stress (IPS). In Study 2, the convergent and divergent validity of the ER11 scale and its factors and their relationship with resilience were tested. The results suggested that resiliency is a double-faced construct, with one function to keep the personality system stable and intact, and the other function to adjust the personality system in an adaptive way to the dynamically changing environment. The stability function is represented by the RPSS and IPS components of ER. Their relationship pattern is similar to other constructs of resilience, e.g. the Revised Connor-Davidson Resilience Scale (R-CD-RISC). The flexibility function is represented by the unit of RPSS and AEW components. In Study 3 we tested ER11 on a Hungarian online representative sample and integrated the results in a model of general resiliency. This framework allows us to grasp both the stability-focused and the plasticity-focused nature of resiliency. PMID:25815881

Generation of T-cell receptors targeting a genetically stable and immunodominant cytotoxic T-lymphocyte epitope within hepatitis C virus non-structural protein 3.

PubMed

Pasetto, Anna; Frelin, Lars; Brass, Anette; Yasmeen, Anila; Koh, Sarene; Lohmann, Volker; Bartenschlager, Ralf; Magalhaes, Isabelle; Maeurer, Markus; Sällberg, Matti; Chen, Margaret

2012-02-01

Hepatitis C virus (HCV) is a major cause of severe liver disease, and one major contributing factor is thought to involve a dysfunction of virus-specific T-cells. T-cell receptor (TCR) gene therapy with HCV-specific TCRs would increase the number of effector T-cells to promote virus clearance. We therefore took advantage of HLA-A2 transgenic mice to generate multiple TCR candidates against HCV using DNA vaccination followed by generation of stable T-cell-BW (T-BW) tumour hybrid cells. Using this approach, large numbers of non-structural protein 3 (NS3)-specific functional T-BW hybrids can be generated efficiently. These predominantly target the genetically stable HCV genotype 1 NS3(1073-1081) CTL epitope, frequently associated with clearance of HCV in humans. These T-BW hybrid clones recognized the NS3(1073) peptide with a high avidity. The hybridoma effectively recognized virus variants and targeted cells with low HLA-A2 expression, which has not been reported previously. Importantly, high-avidity murine TCRs effectively redirected human non-HCV-specific T-lymphocytes to recognize human hepatoma cells with HCV RNA replication driven by a subgenomic HCV replicon. Taken together, TCR candidates with a range of functional avidities, which can be used to study immune recognition of HCV-positive targets, have been generated. This has implications for TCR-related immunotherapy against HCV.

A route to possible civil engineering materials: the case of high-pressure phases of lime

NASA Astrophysics Data System (ADS)

Bouibes, A.; Zaoui, A.

2015-07-01

Lime system has a chemical composition CaO, which is known as thermodynamically stable. The purpose here is to explore further possible phases under pressure, by means of variable-composition ab initio evolutionary algorithm. The present investigation shows surprisingly new stable compounds of lime. At ambient pressure we predict, in addition to CaO, CaO2 as new thermodynamically stable compound. The latter goes through two phases transition from C2/c space group structure to Pna21 at 1.5 GPa, and Pna21 space group structure to I4/mcm at 23.4 GPa. Under increasing pressure, further compounds such as CaO3 become the most stable and stabilize in P-421m space group structure above 65 GPa. For the necessary knowledge of the new predicted compounds, we have computed their mechanical and electronic properties in order to show and to explain the main reasons leading to the structural changes.

A route to possible civil engineering materials: the case of high-pressure phases of lime.

PubMed

Bouibes, A; Zaoui, A

2015-07-23

Lime system has a chemical composition CaO, which is known as thermodynamically stable. The purpose here is to explore further possible phases under pressure, by means of variable-composition ab initio evolutionary algorithm. The present investigation shows surprisingly new stable compounds of lime. At ambient pressure we predict, in addition to CaO, CaO2 as new thermodynamically stable compound. The latter goes through two phases transition from C2/c space group structure to Pna21 at 1.5 GPa, and Pna21 space group structure to I4/mcm at 23.4 GPa. Under increasing pressure, further compounds such as CaO3 become the most stable and stabilize in P-421m space group structure above 65 GPa. For the necessary knowledge of the new predicted compounds, we have computed their mechanical and electronic properties in order to show and to explain the main reasons leading to the structural changes.

Medieval Horse Stable; The Results of Multi Proxy Interdisciplinary Research

PubMed Central

Dejmal, Miroslav; Lisá, Lenka; Fišáková Nývltová, Miriam; Bajer, Aleš; Petr, Libor; Kočár, Petr; Kočárová, Romana; Nejman, Ladislav; Rybníček, Michal; Sůvová, Zdenka; Culp, Randy; Vavrčík, Hanuš

2014-01-01

A multi proxy approach was applied in the reconstruction of the architecture of Medieval horse stable architecture, the maintenance practices associated with that structure as well as horse alimentation at the beginning of 13th century in Central Europe. Finally, an interpretation of the local vegetation structure along Morava River, Czech Republic is presented. The investigated stable experienced two construction phases. The infill was well preserved and its composition reflects maintenance practices. The uppermost part of the infill was composed of fresh stabling, which accumulated within a few months at the end of summer. Horses from different backgrounds were kept in the stable and this is reflected in the results of isotope analyses. Horses were fed meadow grasses as well as woody vegetation, millet, oat, and less commonly hemp, wheat and rye. Three possible explanations of stable usage are suggested. The stable was probably used on a temporary basis for horses of workers employed at the castle, courier horses and horses used in battle. PMID:24670874

Dietary vitamin K guidance: an effective strategy for stable control of oral anticoagulation?

USDA-ARS?s Scientific Manuscript database

Numerous factors have been identified as risk factors for instability of oral anticoagulation, including variability in vitamin K intake. However few studies have directly tested the feasibility of manipulating dietary vitamin K to achieve stable oral anticoagulation. Recent findings from a rando...

Length of winter coat in horses depending on husbandry conditions.

PubMed

Bocian, Krzysztof; Strzelec, Katarzyna; Janczarek, Iwona; Jabłecki, Zygmunt; Kolstrung, Ryszard

2017-02-01

This paper analyzes changes in the length of coat on selected body areas in horses and ponies kept under different husbandry (stable) conditions during the winter-spring period. The study included 12 Małpolski geldings and 12 geldings of Felin ponies aged 10-15 years. Horses were kept in two stables (six horses and six ponies in each stable). The type of performance, husbandry conditions and feeding of the studied animals were comparable. As of December 1, samples of hair coat from the scapula, sternum, back and abdomen areas of both body sides were collected seven times. The lengths of 20 randomly selected hair fibers were measured. Daily measurements of air temperature in the stables were also taken. An analysis of variance (ANOVA) was performed using the following factors: the body part from where the coat was sampled, the subsequent examination and the stable as well as the interaction between these factors. The significance of differences between means was determined with a t-Tukey test. The relations between air temperature in the stable and hair length were calculated using Pearson's correlation. It was found that air temperature in the stable impacts the length of winter coat in horses and ponies. The effect of this factor is more pronounced in ponies; as in the stables with lower temperatures it produces a longer hair coat which is more evenly distributed over the body in comparison with horses. Keeping horses and ponies in stables with a low air temperature accelerates coat shedding by approximately 25 days. Coat shedding begins from the scapula area. © 2016 Japanese Society of Animal Science.

Constraints on the size of Asteroid (216) Kleopatra using stress analysis

NASA Astrophysics Data System (ADS)

Hirabayashi, M.; Scheeres, D. J.

2013-12-01

We investigate the stable size of Asteroid (216) Kleopatra by considering structural constraints on this body. Comprehensive radar observations (Ostro et al. 2000, Science) were used to estimate a shape model for this asteroid. Their estimation revealed that the shape looks like a dog-bone, the mean radius is 54.3 km (with uncertainty as large as 25%), and the surface seems similar to lunar surface regolith. However, 10 years later, Descamps et al. (2011, Icarus) performed near-infrared adaptive optics (AO) imaging with the W.M. Keck II telescope and found that although the shape may be consistent with their observation result, their size appeared to be larger than the Ostro size (by a factor of about 1.24). Our motivation in this study is to investigate structural stability constraints on the size of this asteroid. Across the stated range of uncertainty we find significant differences in the necessary angle of friction and cohesion for the body to avoid plastic deformation. We use the following physical parameters as fixed: a mass of 4.64e18 kg (Descamps et al. 2011, Icarus), a rotation period of 5.385 hr (Magnusson 1990, Icarus), and the Ostro et al. shape. We use the Drucker-Prager criterion to describe the rheology of the asteroid's material. Furthermore, we determine the friction angle from the fact that the surface of this asteroid is similar to lunar surface regolith, whose porosity ranges from 33% to 55%. According to Scott (1963), a soil with porosity of 44% (the mean value of the lunar surface porosity) has a friction angle of 32 degrees (which we use as our nominal value). Since the interior structure is unknown, we assume that the body is homogeneous. We first analyze the stable size by using the upper bound theorem from limit analysis on the assumption that this asteroid's materials are cohesionless. Based on this theorem, for any static surface traction and body force, the yield due to a smooth and convex yield envelope associated with the volume average is identical to the upper bound (Holsapple 2008, INT J NONLINEAR MECH). For the average stress, we give total volume (Holsapple, 2008, Icarus) and partial volume (Hirabayashi et al., 2013, ApJ, submitted). This method gives a conservative condition for structural failure. The result shows that if the size is between 1.18 and 1.32 (a scaling factor defined such that the Ostro shape's size has a value of 1.0), (216) Kleopatra is structurally stable, which is consistent with Descamps et al. (2011, Icaurus). Next, we calculate plastic stress solutions to determine possible actual structural failure regimes. For this computation, we use commercial finite element analysis software (ANSYS Academic Teaching Introductory 14.0). To determine structural failure, we search for the condition where a plastic region propagates over the majority of a cross section. Since the zero-cohesion condition leads to large plastic deformations, we evaluate the stable size as a function of cohesion under the constant friction angle 32 degree. The result shows that if the size is 1.24, the necessary cohesion required is 90000 Pa; otherwise, the value dramatically increases up to 1e6 Pa. This technique is robust; therefore, once we obtain accurate physical parameters from more detail observations, our methodology will be able to give stronger constraints (216) Kleopatra, as well as other rubble pile asteroids.

New technique for study on isotopic fractionation between sea water and foraminiferal growing processes

NASA Astrophysics Data System (ADS)

Cang, Shuxi; Shackleton, N. J.

1990-12-01

The stable isotopic δ18O and δ13C composition of foraminiferal shell calcite varies as a function of many factors including temperature and salinity. In order to understand and interpret the variations in the isotopic composition of foraminiferal shell calcite, research has been recently focused on the role of the “vital effects”. Our examination of the lamella structure of several recent planktonic foraminifera indicates that the secretion of sequential lamellae results in multiple lamillae on earlier chambers and a single lamella on the final chamber. We used a very simple procedure to separate the individual whole test of foraminifera into several chambers and measured the isotopic composition of each growth stage chamber. The results indicate that the stable isotopic composition (carbon and oxygen), particularly that of the last two chambers, of the foraminiferal test varies as a function of the individual growing process.

Influence of early diagenesis on the vertical distribution of metal forms in sediments of Bohai Bay, China.

PubMed

Lu, Xueqiang; Zhang, Yan; Liu, Honglei; Xing, Meinan; Shao, Xiaolong; Zhao, Feng; Li, Xiaojuan; Liu, Qiongqiong; Yu, Dan; Yuan, Xuezhu; Yuan, Min

2014-11-15

The influence of early diagenesis on the vertical distribution of metal forms in the sediments of Bohai Bay was discussed in this paper. The results showed that the concentrations were: Al > Fe ≈ Ca > Mn > Cr > Zn > Cu > Pb > Cd. In vertical distribution, the forms of Cr and Pb were stable from the top to the bottom. However, the exchangeable forms and acid-extracted forms of Cd, Cu and Zn presented an obvious declining trend. The metals would be transformed to more stable forms during the early-diagenesis process. Further analysis found that early diagenesis can change the sedimentary environment, affecting pH, oxidation-reduction potential (ORP), total dissolved solid (TDS) and the structure of organic matter (OM), all main factors influencing metal forms in the sediments of Bohai Bay. Copyright © 2014 Elsevier Ltd. All rights reserved.

A method to monitor the quality of ultra-thin nitride for trench DRAM with a buried strap structure

NASA Astrophysics Data System (ADS)

Wu, Yung-Hsien; Wang, Chun-Yao; Chang, Ian; Kao, Chien-Kang; Kuo, Chia-Ming; Ku, Alex

2007-02-01

A new approach to monitor the quality of an ultra-thin nitride film has been proposed. The nitride quality is monitored by observing the oxide thickness for the nitride film after wet oxidation since the resistance to oxidation strongly depends on its quality. To obtain a stable oxide thickness without interference from extrinsic factors for process monitoring, monitor wafers without dilute HF solution clean are suggested because the native-oxide containing surface is less sensitive to oxygen and therefore forms the nitride film with stable quality. In addition, the correlation between variable retention time (VRT) performance of a real dynamic random access memory (DRAM) product and oxide thickness from different nitride process temperatures can be successfully explained and this correlation can also be used to establish the appropriate oxide thickness range for process monitoring.

Ionic modulation of QPX stability as a nano-switch regulating gene expression in neurons

NASA Astrophysics Data System (ADS)

Baghaee Ravari, Soodeh

G-quadruplexes (G-QPX) have been the subject of intense research due to their unique structural configuration and potential applications, particularly their functionality in biological process as a novel type of nano--switch. They have been found in critical regions of the human genome such as telomeres, promoter regions, and untranslated regions of RNA. About 50% of human DNA in promoters has G-rich regions with the potential to form G-QPX structures. A G-QPX might act mechanistically as an ON/OFF switch, regulating gene expression, meaning that the formation of G-QPX in a single strand of DNA disrupts double stranded DNA, prevents the binding of transcription factors (TF) to their recognition sites, resulting in gene down-regulation. Although there are numerous studies on biological roles of G-QPXs in oncogenes, their potential formation in neuronal cells, in particular upstream of transcription start sites, is poorly investigated. The main focus of this research is to identify stable G-QPXs in the 97bp active promoter region of the choline acetyltransferase (ChAT) gene, the terminal enzyme involved in synthesis of the neurotransmitter acetylcholine, and to clarify ionic modulation of G-QPX nanostructures through the mechanism of neural action potentials. Different bioinformatics analyses (in silico), including the QGRS, quadparser and G4-Calculator programs, have been used to predict stable G-QPX in the active promoter region of the human ChAT gene, located 1000bp upstream from the TATA box. The results of computational studies (using those three different algorithms) led to the identification of three consecutive intramolecular G-QPX structures in the negative strand (ChAT G17-2, ChAT G17, and ChAT G29) and one intramolecular G-QPX structure in the positive strand (ChAT G30). Also, the results suggest the possibility that nearby G-runs in opposed DNA strands with a short distance of each other may be able to form a stable intermolecular G-QPX involving two DNA complementary strands (ds ChAT G21). Formation of G-QPX structures, by blocking the availability of the transcription factor binding site (TFBS) on double stranded DNA, can interfere with transcriptional activation. This suggests that there is competition between TFBS binding to dsDNA and the conversion to high order non-B form secondary structures (G-QPXs) in the active promoter region. TFBS mapping analysis of the active promoter region of the human ChAT gene revealed that it contains multiple consensus AP-2alpha and Sp1 binding sites and consensus sites for other TF, including multiple sites for GR-alpha, Pax-5, p53 and GC box proteins. (Abstract shortened by ProQuest.).

Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials.

PubMed

Ashton, Michael; Paul, Joshua; Sinnott, Susan B; Hennig, Richard G

2017-03-10

The Materials Project crystal structure database has been searched for materials possessing layered motifs in their crystal structures using a topology-scaling algorithm. The algorithm identifies and measures the sizes of bonded atomic clusters in a structure's unit cell, and determines their scaling with cell size. The search yielded 826 stable layered materials that are considered as candidates for the formation of two-dimensional monolayers via exfoliation. Density-functional theory was used to calculate the exfoliation energy of each material and 680 monolayers emerge with exfoliation energies below those of already-existent two-dimensional materials. The crystal structures of these two-dimensional materials provide templates for future theoretical searches of stable two-dimensional materials. The optimized structures and other calculated data for all 826 monolayers are provided at our database (https://materialsweb.org).

Acceptance of Treatment of Sexually Transmitted Infections for Stable Sexual Partners by Female Sex Workers in Kampala, Uganda

PubMed Central

Mayanja, Yunia; Mukose, Aggrey David; Nakubulwa, Susan; Omosa-Manyonyi, Gloria

2016-01-01

Background The prevalence of sexually transmitted infections (STIs) among female sex workers (FSWs) in sub-Saharan Africa remains high. Providing treatment to the affected FSWs is a challenge, and more so to their stable sexual partners. There is scanty research information on acceptance of STI treatment for stable sexual partners by FSWs. We conducted a study to assess acceptance of STI treatment for stable sexual partners by FSWs, and to identify factors associated with acceptance. Methods We enrolled 241 FSWs in a cross sectional study; they were aged ≥ 18 years, had a stable sexual partner and a diagnosis of STI. Factors associated with acceptance of STI treatment for stable sexual partners were analysed in STATA (12) using Poisson regression. Mantel-Haenszel tests for interaction were performed. Results Acceptance of partner treatment was 50.6%. Majority (83.8%) of partners at the last sexual act were stable partners, and 32.4% of participants had asymptomatic STIs. Factors independently associated with acceptance were: earning ≤ $4 USD per sexual act (aPR 0.68; 95% CI: 0.49–0.94) and a clinical STI diagnosis (aPR 1.95; 95% CI: 1.30–2.92). The effect of low income on acceptance of partner treatment was seen in those with less education. Conclusion Acceptance of STI treatment for stable sexual partners was lower than that seen in other studies. Interventions to improve economic empowerment among FSWs may increase acceptance of partner treatment. PMID:27171270

Pressure-Induced Structural Transition and Enhancement of Energy Gap of CuAlO2

NASA Astrophysics Data System (ADS)

Nakanishi, Akitaka

2011-02-01

By using first-principles calculations, we studied the stable crystal structures and energy gaps of CuAlO2 under high pressure. Our simulation shows that CuAlO2 transforms from a delafossite structure to a leaning delafossite structure. The critical pressure of the transition was determined to be 60 GPa. The energy gap of CuAlO2 increases through the structural transition due to the enhanced covalency of Cu 3d and O 2p states. We found that a chalcopyrite structure does not appear as a stable structure under high pressure.

Unraveling protein folding mechanism by analyzing the hierarchy of models with increasing level of detail

NASA Astrophysics Data System (ADS)

Hayashi, Tomohiko; Yasuda, Satoshi; Škrbić, Tatjana; Giacometti, Achille; Kinoshita, Masahiro

2017-09-01

Taking protein G with 56 residues for a case study, we investigate the mechanism of protein folding. In addition to its native structure possessing α-helix and β-sheet contents of 27% and 39%, respectively, we construct a number of misfolded decoys with a wide variety of α-helix and β-sheet contents. We then consider a hierarchy of 8 different models with increasing level of detail in terms of the number of entropic and energetic physical factors incorporated. The polyatomic structure is always taken into account, but the side chains are removed in half of the models. The solvent is formed by either neutral hard spheres or water molecules. Protein intramolecular hydrogen bonds (H-bonds) and protein-solvent H-bonds (the latter is present only in water) are accounted for or not, depending on the model considered. We then apply a physics-based free-energy function (FEF) corresponding to each model and investigate which structures are most stabilized. This special approach taken on a step-by-step basis enables us to clarify the role of each physical factor in contributing to the structural stability and separately elucidate its effect. Depending on the model employed, significantly different structures such as very compact configurations with no secondary structures and configurations of associated α-helices are optimally stabilized. The native structure can be identified as that with lowest FEF only when the most detailed model is employed. This result is significant for at least the two reasons: The most detailed model considered here is able to capture the fundamental aspects of protein folding notwithstanding its simplicity; and it is shown that the native structure is stabilized by a complex interplay of minimal multiple factors that must be all included in the description. In the absence of even a single of these factors, the protein is likely to be driven towards a different, more stable state.

That's a good one! Belief in efficacy of mnemonic strategies contributes to age-related increase in associative memory.

PubMed

Daugherty, Ana M; Ofen, Noa

2015-08-01

The development of associative memory during childhood may be influenced by metacognitive factors. Here, one aspect of metamemory function--belief in strategy efficacy-was tested for a role in the effective use of encoding strategies. A sample of 61 children and adults (8-25 years of age) completed an associative recognition memory test and were assessed on belief in the efficacy of encoding strategies. Independent of age, belief ratings identified two factors: "deep" and "shallow" encoding strategies. Although the strategy factor structure was stable across age, adolescents and adults were more likely to prefer using a deep encoding strategy, whereas children were equally likely to prefer a shallow strategy. Belief ratings of deep encoding strategies increased with age and, critically, accounted for better associative recognition. Copyright © 2015 Elsevier Inc. All rights reserved.

Structure and variability of symbiotic assemblages associated with feather stars (Crinoidea: Comatulida) Himerometra robustipinna

NASA Astrophysics Data System (ADS)

Britayev, T. A.; Beksheneva, L. F.; Deart, Yu. V.; Mekhova, E. S.

2016-09-01

The paper considers the influence of the geographical position and local conditions on the structure and abundance of symbiotic communities (SCs) associated with the crinoid Himerometra robustipinna. Two water areas at the coast of Vietnam (Nhatrang Bay and the Anthoy Archipelago; our data), Hansa Bay (Papua, New Guinea; Deyen et al., 2006), and the Great Barrier Reef (Australia; Fabricius and Dale, 1993) were compared. We found a similarity in the contribution from the main taxa to the structure of SCs between geographically distant water areas—Nhatrang Bay, Hansa Bay, and the Great Barrier Reef (GBR)—and strong differences between the two Vietnamese water areas. A possible reason for the differences in the SC structure in these water areas is not their geographical location, but the environmental conditions, which are more stable in the seaward part of Nhatrang Bay and less stable in the Anthoy Archipelago. The abundances of symbionts in the water areas of the coast of Vietnam are similar to each other and strongly different from Hansa Bay and the GBR. We suppose that a factor regulating the abundance of symbionts is their consumption by predatory fishes. A low abundance of fishes in the area of active coastal fishery (the coast of Vietnam) makes possible the existence of SCs with a high abundance. In Hansa Bay and the GBR where fishery pressure is low, a high number of predators leads to a low abundance of symbionts.

Childhood Family Structure and Intergenerational Income Mobility in the United States

PubMed Central

2018-01-01

The declining prevalence of two-parent families helped increase income inequality over recent decades. Does family structure also condition how economic (dis)advantages pass from parents to children? If so, shifts in the organization of family life may contribute to enduring inequality between groups defined by childhood family structure. Using National Longitudinal Survey of Youth data, I combine parametric and nonparametric methods to reveal how family structure moderates intergenerational income mobility in the United States. I find that individuals raised outside stable two-parent homes are much more mobile than individuals from stable two-parent families. Mobility increases with the number of family transitions but does not vary with children’s time spent coresiding with both parents or stepparents conditional on a transition. However, this mobility indicates insecurity, not opportunity. Difficulties maintaining middle-class incomes create downward mobility among people raised outside stable two-parent homes. Regardless of parental income, these people are relatively likely to become low-income adults, reflecting a new form of perverse equality. People raised outside stable two-parent families are also less likely to become high-income adults than people from stable two-parent homes. Mobility differences account for about one-quarter of family-structure inequalities in income at the bottom of the income distribution and more than one-third of these inequalities at the top. PMID:28315158

TOPICAL REVIEW: Protein stability and enzyme activity at extreme biological temperatures

NASA Astrophysics Data System (ADS)

Feller, Georges

2010-08-01

Psychrophilic microorganisms thrive in permanently cold environments, even at subzero temperatures. To maintain metabolic rates compatible with sustained life, they have improved the dynamics of their protein structures, thereby enabling appropriate molecular motions required for biological activity at low temperatures. As a consequence of this structural flexibility, psychrophilic proteins are unstable and heat-labile. In the upper range of biological temperatures, thermophiles and hyperthermophiles grow at temperatures > 100 °C and synthesize ultra-stable proteins. However, thermophilic enzymes are nearly inactive at room temperature as a result of their compactness and rigidity. At the molecular level, both types of extremophilic proteins have adapted the same structural factors, but in opposite directions, to address either activity at low temperatures or stability in hot environments. A model based on folding funnels is proposed accounting for the stability-activity relationships in extremophilic proteins.

A Reinvestigation of the Dimer of para-Benzoquinone with Pyrimidine with MP2, CCSD(T) and DFT using Functionals including those Designed to Describe Dispersion

PubMed Central

Marianski, Mateusz; Oliva, Antoni

2012-01-01

We reevaluate the interaction of pyridine and p-benzoquinone using functionals designed to treat dispersion. We compare the relative energies of four different structures: stacked, T-shaped (identified for the first time) and two planar H-bonded geometries using these functionals (B97-D, ωB97x-D, M05, M05-2X, M06, M06L, M06-2X), other functionals (PBE1PBE, B3LYP, X3LYP), MP2 and CCSD(T) using basis sets as large as cc-pVTZ. The functionals designed to treat dispersion behave erratically as the predictions of the most stable structure vary considerably. MP2 predicts the experimentally observed structure (H-bonded) to be the least stable, while single point CCSD(T) at the MP2 optimized geometry correctly predicts the observed structure to be most stable. We have confirmed the assignment of the experimental structure using new calculations of the vibrational frequency shifts previously used to identify the structure. The MP2/cc-pVTZ vibrational calculations are in excellent agreement with the observations. All methods used to calculate the energies provide vibrational shifts that agree with the observed structure even though most do not predict this structure to be most stable. The implications for evaluating possible π-stacking in biologically important systems are discussed. PMID:22765283

A reinvestigation of the dimer of para-benzoquinone and pyrimidine with MP2, CCSD(T), and DFT using functionals including those designed to describe dispersion.

PubMed

Marianski, Mateusz; Oliva, Antoni; Dannenberg, J J

2012-08-02

We reevaluate the interaction of pyridine and p-benzoquinone using functionals designed to treat dispersion. We compare the relative energies of four different structures: stacked, T-shaped (identified for the first time), and two planar H-bonded geometries using these functionals (B97-D, ωB97x-D, M05, M05-2X, M06, M06L, and M06-2X), other functionals (PBE1PBE, B3LYP, X3LYP), MP2, and CCSD(T) using basis sets as large as cc-pVTZ. The functionals designed to treat dispersion behave erratically as the predictions of the most stable structure vary considerably. MP2 predicts the experimentally observed structure (H-bonded) to be the least stable, while single-point CCSD(T) at the MP2 optimized geometry correctly predicts the observed structure to be the most stable. We have confirmed the assignment of the experimental structure using new calculations of the vibrational frequency shifts previously used to identify the structure. The MP2/cc-pVTZ vibrational calculations are in excellent agreement with the observations. All methods used to calculate the energies provide vibrational shifts that agree with the observed structure even though most do not predict this structure to be most stable. The implications for evaluating possible π-stacking in biologically important systems are discussed.

A Fundamental Approach to Developing Aluminium based Bulk Amorphous Alloys based on Stable Liquid Metal Structures and Electronic Equilibrium - 154041

DTIC Science & Technology

2017-03-28

AFRL-AFOSR-JP-TR-2017-0027 A Fundamental Approach to Developing Aluminium-based Bulk Amorphous Alloys based on Stable Liquid -Metal Structures and...to 16 Dec 2016 4.  TITLE AND SUBTITLE A Fundamental Approach to Developing Aluminium-based Bulk Amorphous Alloys based on Stable Liquid -Metal...including Al, Cu, Ni, Zr, Mg, Pd, Ga , Ca. Many new Al-based amorphous alloys were found within the numerous alloy systems studied in this project, and

Characterisation of the site-specific monoPEGylated rhG-CSF analogue pegteograstim.

PubMed

Hong, Jeungwoon; Lee, Byoungju; Kang, Kwanyub; Lee, Seung-Hoon; Ryu, Jaehwan; Jung, Gangsoo; Oh, Jaetaek; Jo, Eui-Cheol; Kim, Chan-Wha

2018-01-01

We describe the characterisation of a novel monoPEGylated recombinant human granulocyte colony-stimulating factor analogue, pegteograstim (Neulapeg), prepared by site-specific 20 kDa maleimide-PEG conjugation. An additional cysteine was inserted between Gly136 and Ala137 of filgrastim (methionyl human granulocyte colony-stimulating factor) for site-specific PEGylation, and Cys18 of filgrastim was replaced with Ser18 to prevent unwanted PEGylation. Pegteograstim was produced by Escherichia coli and purified by cation exchange chromatography, and its structural, physicochemical, biological and immunological properties were investigated. Male Sprague-Dawley rats were administered pegteograstim (100 μg/kg) and the pharmacokinetics and pharmacodynamics compared with those of filgrastim. The results of long-term stability testing of pegteograstim revealed no significant change in its quality attributes at 2-8 °C for 36 months. In addition, pegteograstim was stable under the accelerated conditions (25 ± 2 °C, RH of 60 ± 5%) for 6 months. The site-specific monoPEGylated pegteograstim is a highly pure, stable and novel drug for long-lasting treatment of chemotherapy-induced neutropenia. Copyright © 2017. Published by Elsevier Ltd.

Preparation of redispersible liposomal dry powder using an ultrasonic spray freeze-drying technique for transdermal delivery of human epithelial growth factor

PubMed Central

Yin, Fei; Guo, Shiyan; Gan, Yong; Zhang, Xinxin

2014-01-01

In this work, an ultrasonic spray freeze-drying (USFD) technique was used to prepare a stable liposomal dry powder for transdermal delivery of recombinant human epithelial growth factor (rhEGF). Morphology, particle size, entrapment efficiency, in vitro release, and skin permeability were systematically compared between rhEGF liposomal dry powder prepared using USFD and that prepared using a conventional lyophilization process. Porous and spherical particles with high specific area were produced under USFD conditions. USFD effectively avoided formation of ice crystals, disruption of the bilayer structure, and drug leakage during the liposome drying process, and maintained the stability of the rhEGF liposomal formulation during storage. The reconstituted rhEGF liposomes prepared from USFD powder did not show significant changes in morphology, particle size, entrapment efficiency, or in vitro release characteristics compared with those of rhEGF liposomes before drying. Moreover, the rhEGF liposomal powder prepared with USFD exhibited excellent enhanced penetration in ex vivo mouse skin compared with that for powder prepared via conventional lyophilization. The results suggest that ultrasonic USFD is a promising technique for the production of stable protein-loaded liposomal dry powder for application to the skin. PMID:24729702

Preparation of redispersible liposomal dry powder using an ultrasonic spray freeze-drying technique for transdermal delivery of human epithelial growth factor.

PubMed

Yin, Fei; Guo, Shiyan; Gan, Yong; Zhang, Xinxin

2014-01-01

In this work, an ultrasonic spray freeze-drying (USFD) technique was used to prepare a stable liposomal dry powder for transdermal delivery of recombinant human epithelial growth factor (rhEGF). Morphology, particle size, entrapment efficiency, in vitro release, and skin permeability were systematically compared between rhEGF liposomal dry powder prepared using USFD and that prepared using a conventional lyophilization process. Porous and spherical particles with high specific area were produced under USFD conditions. USFD effectively avoided formation of ice crystals, disruption of the bilayer structure, and drug leakage during the liposome drying process, and maintained the stability of the rhEGF liposomal formulation during storage. The reconstituted rhEGF liposomes prepared from USFD powder did not show significant changes in morphology, particle size, entrapment efficiency, or in vitro release characteristics compared with those of rhEGF liposomes before drying. Moreover, the rhEGF liposomal powder prepared with USFD exhibited excellent enhanced penetration in ex vivo mouse skin compared with that for powder prepared via conventional lyophilization. The results suggest that ultrasonic USFD is a promising technique for the production of stable protein-loaded liposomal dry powder for application to the skin.

Geostatistical analysis and isoscape of ice core derived water stable isotope records in an Antarctic macro region

NASA Astrophysics Data System (ADS)

Hatvani, István Gábor; Leuenberger, Markus; Kohán, Balázs; Kern, Zoltán

2017-09-01

Water stable isotopes preserved in ice cores provide essential information about polar precipitation. In the present study, multivariate regression and variogram analyses were conducted on 22 δ2H and 53 δ18O records from 60 ice cores covering the second half of the 20th century. Taking the multicollinearity of the explanatory variables into account, as also the model's adjusted R2 and its mean absolute error, longitude, elevation and distance from the coast were found to be the main independent geographical driving factors governing the spatial δ18O variability of firn/ice in the chosen Antarctic macro region. After diminishing the effects of these factors, using variography, the weights for interpolation with kriging were obtained and the spatial autocorrelation structure of the dataset was revealed. This indicates an average area of influence with a radius of 350 km. This allows the determination of the areas which are as yet not covered by the spatial variability of the existing network of ice cores. Finally, the regional isoscape was obtained for the study area, and this may be considered the first step towards a geostatistically improved isoscape for Antarctica.

Ionization enhancement in atmospheric pressure chemical ionization and suppression in electrospray ionization between target drugs and stable-isotope-labeled internal standards in quantitative liquid chromatography/tandem mass spectrometry.

PubMed

Liang, H R; Foltz, R L; Meng, M; Bennett, P

2003-01-01

The phenomena of ionization suppression in electrospray ionization (ESI) and enhancement in atmospheric pressure chemical ionization (APCI) were investigated in selected-ion monitoring and selected-reaction monitoring modes for nine drugs and their corresponding stable-isotope-labeled internal standards (IS). The results showed that all investigated target drugs and their co-eluting isotope-labeled IS suppress each other's ionization responses in ESI. The factors affecting the extent of suppression in ESI were investigated, including structures and concentrations of drugs, matrix effects, and flow rate. In contrast to the ESI results, APCI caused seven of the nine investigated target drugs and their co-eluting isotope-labeled IS to enhance each other's ionization responses. The mutual ionization suppression or enhancement between drugs and their isotope-labeled IS could possibly influence assay sensitivity, reproducibility, accuracy and linearity in quantitative liquid chromatography/mass spectrometry (LC/MS) and liquid chromatography/tandem mass spectrometry (LC/MS/MS). However, calibration curves were linear if an appropriate IS concentration was selected for a desired calibration range to keep the response factors constant. Copyright 2003 John Wiley & Sons, Ltd.

Stabilization and robustness of non-linear unity-feedback system - Factorization approach

NASA Technical Reports Server (NTRS)

Desoer, C. A.; Kabuli, M. G.

1988-01-01

The paper is a self-contained discussion of a right factorization approach in the stability analysis of the nonlinear continuous-time or discrete-time, time-invariant or time-varying, well-posed unity-feedback system S1(P, C). It is shown that a well-posed stable feedback system S1(P, C) implies that P and C have right factorizations. In the case where C is stable, P has a normalized right-coprime factorization. The factorization approach is used in stabilization and simultaneous stabilization results.

Structural, electronic, mechanical and magnetic properties of rare earth nitrides REN (RE= Pm, Eu and Yb)

NASA Astrophysics Data System (ADS)

Murugan, A.; Rajeswarapalanichamy, R.; Santhosh, M.; Iyakutti, K.

2015-07-01

The structural, electronic and mechanical properties of rare earth nitrides REN (RE=Pm, Eu and Yb) are investigated in NaCl and CsCl, and zinc blende structures using first principles calculations based on density functional theory. The calculated lattice parameters are in good agreement with the available results. Among the considered structures, these nitrides are most stable in NaCl structure. A pressure induced structural phase transition from NaCl to CsCl phase is observed in all these nitrides. The electronic structure reveals that these rare earth nitrides are half metallic at normal pressure. These nitrides are found to be covalent and ionic in the stable phase. The computed elastic constants indicate that these nitrides are mechanically stable and elastically anisotropic. Our results confirm that these nitrides are ferromagnetic in nature. A ferromagnetic to non-magnetic phase transition is observed at the pressures of 21.5 GPa and 46.1 GPa in PmN and YbN respectively.

Template-free synthesis of porous ZnO/Ag microspheres as recyclable and ultra-sensitive SERS substrates

NASA Astrophysics Data System (ADS)

Liu, Yanjun; Xu, Chunxiang; Lu, Junfeng; Zhu, Zhu; Zhu, Qiuxiang; Manohari, A. Gowri; Shi, Zengliang

2018-01-01

The porous structured zinc oxide (ZnO) microspheres decorated with silver nanoparticles (Ag NPs) have been fabricated as surface-enhanced Raman scattering (SERS) substrate for ultra-sensitive, highly reproducible and stable biological/chemical sensing of various organic molecules. The ZnO microspheres were hydrothermally synthesized without any template, and the Ag NPs decorated on microspheres via photochemical reaction in situ, which provided stable Ag/ZnO contact to achieve a sensitive SERS response. It demonstrates a higher enhancement factor (EF) of 2.44 × 1011 and a lower detection limit of 10-11 M-10-12 M. This porous SERS substrate could also be self-cleaned through a photocatalytic process and then further recycled for the detection of same or different molecules, such as phenol red (PhR), dopamine (DA) and glucose (GLU) with ultra-low concentration and it possessed a sensitive response. The excellent performances are attributed to morphology of porous microspheres, hybrid structure of semiconductor/metal and corresponding localized field enhancement of surface plasmons. Therefore, it is expected to design the recyclable ultra-sensitive SERS sensors for the detection of biological molecules and organic pollutant monitoring.

Controllable fabrication of large-scale hierarchical silver nanostructures for long-term stable and ultrasensitive SERS substrates

NASA Astrophysics Data System (ADS)

Wu, Jing; Fang, Jinghuai; Cheng, Mingfei; Gong, Xiao

2016-09-01

In this work, we aim to prepare effective and long-term stable hierarchical silver nanostructures serving as surface-enhanced Raman scattering (SERS) substrates simply via displacement reaction on Aluminum foils. In our experiments, Hexadecyltrimethylammonium bromide (CTAB) is used as cationic surfactant to control the velocity of displacement reaction as well as the hierarchical morphology of the resultant. We find that the volume ratio of CTAB to AgNO3 plays a dominant role in regulating the hierarchical structures besides the influence of displacement reaction time. These as-prepared hierarchical morphologies demonstrate excellent SERS sensitivity, structural stability and reproducibility with low values of relative standard deviation less than 20 %. The high SERS analytical enhancement factor of ~6.7 × 108 is achieved even at the concentration of Crystal Violet (CV) as low as 10-7 M, which is sufficient for single-molecule detection. The detection limit of CV is 10-9 M in this study. We believe that this simple and rapid approach integrating advantages of low-cost production and high reproducibility would be a promising way to facilitate routine SERS detection and will get wide applications in chemical synthesis.

Highly transparent, stable, and superhydrophobic coatings based on gradient structure design and fast regeneration from physical damage

NASA Astrophysics Data System (ADS)

Chen, Zao; Liu, Xiaojiang; Wang, Yan; Li, Jun; Guan, Zisheng

2015-12-01

Optical transparency, mechanical flexibility, and fast regeneration are important factors to expand the application of superhydrophobic surfaces. Herein, we fabricated highly transparent, stable, and superhydrophobic coatings through a novel gradient structure design by versatile dip-coating of silica colloid particles (SCPs) and diethoxydimethysiliane cross-linked silica nanoparticles (DDS-SNPs) on polyethylene terephthalate (PET) film and glass, followed by the modification of octadecyltrichlorosiliane (OTCS). When the DDS concentration reached 5 wt%, the modified SCPs/DDS-SNPs coating exhibited a water contact angle (WCA) of 153° and a sliding angle (SA) <5°. Besides, the average transmittance of this superhydrophobic coating on PET film and glass was increased by 2.7% and 1% in the visible wavelength, respectively. This superhydrophobic coating also showed good robustness and stability against water dropping impact, ultrasonic damage, and acid solution. Moreover, the superhydrophobic PET film after physical damage can quickly regain the superhydrophobicity by one-step spray regenerative solution of dodecyltrichlorosilane (DTCS) modified silica nanoparticles at room temperature. The demonstrated method for the preparation and regeneration of superhydrophobic coating is available for different substrates and large-scale production at room temperature.

Ultra-stable, low phase noise dielectric resonator stabilized oscillators for military and commercial systems

NASA Technical Reports Server (NTRS)

Mizan, Muhammad; Higgins, Thomas; Sturzebecher, Dana

1993-01-01

EPSD has designed, fabricated and tested, ultra-stable, low phase noise microwave dielectric resonator oscillators (DRO's) at S, X, Ku, and K-bands, for potential application to high dynamic range and low radar cross section target detection radar systems. The phase noise and the temperature stability surpass commercially available DROs. Low phase noise signals are critical for CW Doppler radars, at both very close-in and large offset frequencies from the carrier. The oscillators were built without any temperature compensation techniques and exhibited a temperature stability of 25 parts per million (ppm) over an extended temperature range. The oscillators are lightweight, small and low cost compared to BAW & SAW oscillators, and can impact commercial systems such as telecommunications, built-in-test equipment, cellular phone and satellite communications systems. The key to obtaining this performance was a high Q factor resonant structure (RS) and careful circuit design techniques. The high Q RS consists of a dielectric resonator (DR) supported by a low loss spacer inside a metal cavity. The S and the X-band resonant structures demonstrated loaded Q values of 20,300 and 12,700, respectively.

Crystal Chemistry, Magnetic and Electrical Properties of La(2-X)BaXNiO4

DTIC Science & Technology

1989-02-01

alternating rock-salt, AO, and perovskite , ABe 3 , layers, with the separation between layers being almost twice the intraplanar distance between two B...t c 1.02, and it is most stable for t - 1.0. The 2 factor arises because the {110 planes of the perovskite layers are stacked alternately with the...a result of Ba 2 + substitution for La3 +.° This is easily understood with respect to the K2 NiF4 structure. The alternating perovskite and rock-salt

Radiation induced detwinning in nanotwinned Cu

DOE PAGES

Chen, Youxing; Wang, Haiyan; Kirk, Mark A.; ...

2016-11-15

Superior radiation tolerance has been experimentally examined in nanotwinned metals. The stability of nanotwinned structure under radiation is the key factor for advancing the application of nanotwinned metals for nuclear reactors. We thus performed in situ radiation tests for nanotwinned Cu with various twin thicknesses inside a transmission electron microscope. We found that there is a critical twin thickness (10 nm), below which, radiation induced detwinning is primarily accomplished through migration of incoherent twin boundaries. Lastly, detwinning is faster for thinner twins in this range, while thicker twins are more stable.

Advancing osteochondral tissue engineering: bone morphogenetic protein, transforming growth factor, and fibroblast growth factor signaling drive ordered differentiation of periosteal cells resulting in stable cartilage and bone formation in vivo.

PubMed

Mendes, L F; Katagiri, H; Tam, W L; Chai, Y C; Geris, L; Roberts, S J; Luyten, F P

2018-02-21

Chondrogenic mesenchymal stem cells (MSCs) have not yet been used to address the clinical demands of large osteochondral joint surface defects. In this study, self-assembling tissue intermediates (TIs) derived from human periosteum-derived stem/progenitor cells (hPDCs) were generated and validated for stable cartilage formation in vivo using two different animal models. hPDCs were aggregated and cultured in the presence of a novel growth factor (GF) cocktail comprising of transforming growth factor (TGF)-β1, bone morphogenetic protein (BMP)2, growth differentiation factor (GDF)5, BMP6, and fibroblast growth factor (FGF)2. Quantitative polymerase chain reaction (PCR) and immunohistochemistry were used to study in vitro differentiation. Aggregates were then implanted ectopically in nude mice and orthotopically in critical-size osteochondral defects in nude rats and evaluated by microcomputed tomography (µCT) and immunohistochemistry. Gene expression analysis after 28 days of in vitro culture revealed the expression of early and late chondrogenic markers and a significant upregulation of NOGGIN as compared to human articular chondrocytes (hACs). Histological examination revealed a bilayered structure comprising of chondrocytes at different stages of maturity. Ectopically, TIs generated both bone and mineralized cartilage at 8 weeks after implantation. Osteochondral defects treated with TIs displayed glycosaminoglycan (GAG) production, type-II collagen, and lubricin expression. Immunostaining for human nuclei protein suggested that hPDCs contributed to both subchondral bone and articular cartilage repair. Our data indicate that in vitro derived osteochondral-like tissues can be generated from hPDCs, which are capable of producing bone and cartilage ectopically and behave orthotopically as osteochondral units.

Validation of the Simple Shoulder Test in a Portuguese-Brazilian population. Is the latent variable structure and validation of the Simple Shoulder Test Stable across cultures?

PubMed

Neto, Jose Osni Bruggemann; Gesser, Rafael Lehmkuhl; Steglich, Valdir; Bonilauri Ferreira, Ana Paula; Gandhi, Mihir; Vissoci, João Ricardo Nickenig; Pietrobon, Ricardo

2013-01-01

The validation of widely used scales facilitates the comparison across international patient samples. The objective of this study was to translate, culturally adapt and validate the Simple Shoulder Test into Brazilian Portuguese. Also we test the stability of factor analysis across different cultures. The objective of this study was to translate, culturally adapt and validate the Simple Shoulder Test into Brazilian Portuguese. Also we test the stability of factor analysis across different cultures. The Simple Shoulder Test was translated from English into Brazilian Portuguese, translated back into English, and evaluated for accuracy by an expert committee. It was then administered to 100 patients with shoulder conditions. Psychometric properties were analyzed including factor analysis, internal reliability, test-retest reliability at seven days, and construct validity in relation to the Short Form 36 health survey (SF-36). Factor analysis demonstrated a three factor solution. Cronbach's alpha was 0.82. Test-retest reliability index as measured by intra-class correlation coefficient (ICC) was 0.84. Associations were observed in the hypothesized direction with all subscales of SF-36 questionnaire. The Simple Shoulder Test translation and cultural adaptation to Brazilian-Portuguese demonstrated adequate factor structure, internal reliability, and validity, ultimately allowing for its use in the comparison with international patient samples.

Validation of the Simple Shoulder Test in a Portuguese-Brazilian Population. Is the Latent Variable Structure and Validation of the Simple Shoulder Test Stable across Cultures?

PubMed Central

Neto, Jose Osni Bruggemann; Gesser, Rafael Lehmkuhl; Steglich, Valdir; Bonilauri Ferreira, Ana Paula; Gandhi, Mihir; Vissoci, João Ricardo Nickenig; Pietrobon, Ricardo

2013-01-01

Background The validation of widely used scales facilitates the comparison across international patient samples. The objective of this study was to translate, culturally adapt and validate the Simple Shoulder Test into Brazilian Portuguese. Also we test the stability of factor analysis across different cultures. Objective The objective of this study was to translate, culturally adapt and validate the Simple Shoulder Test into Brazilian Portuguese. Also we test the stability of factor analysis across different cultures. Methods The Simple Shoulder Test was translated from English into Brazilian Portuguese, translated back into English, and evaluated for accuracy by an expert committee. It was then administered to 100 patients with shoulder conditions. Psychometric properties were analyzed including factor analysis, internal reliability, test-retest reliability at seven days, and construct validity in relation to the Short Form 36 health survey (SF-36). Results Factor analysis demonstrated a three factor solution. Cronbach’s alpha was 0.82. Test-retest reliability index as measured by intra-class correlation coefficient (ICC) was 0.84. Associations were observed in the hypothesized direction with all subscales of SF-36 questionnaire. Conclusion The Simple Shoulder Test translation and cultural adaptation to Brazilian-Portuguese demonstrated adequate factor structure, internal reliability, and validity, ultimately allowing for its use in the comparison with international patient samples. PMID:23675436

Investigation of mRNA quadruplex formation in Escherichia coli.

PubMed

Wieland, Markus; Hartig, Jörg S

2009-01-01

The protocol presented here allows for the investigation of the formation of unusual nucleic acid structures in the 5'-untranslated region (UTR) of bacteria by correlating gene expression levels to the in vitro stability of the respective structure. In particular, we describe the introduction of G-quadruplex forming sequences close to the ribosome-binding site (RBS) on the mRNA of a reporter gene and the subsequent read-out of the expression levels. Insertion of a stable secondary structure results in the cloaking of RBS and eventually reduced gene expression levels. The structures and stability of the introduced sequences are further characterized by circular dichroism (CD) spectroscopy and thermal melting experiments. The extent of inhibition is then correlated to the stability of the respective quadruplex structure, allowing judgement of whether factors other than thermodynamic stability affect the formation of a given quadruplex sequence in vivo. Measuring gene expression levels takes 2 d including cloning; CD experiments take 5 hours per experiment.

On stable exponential cosmological solutions with non-static volume factor in the Einstein-Gauss-Bonnet model

NASA Astrophysics Data System (ADS)

Ivashchuk, V. D.; Ernazarov, K. K.

2017-01-01

A (n + 1)-dimensional gravitational model with cosmological constant and Gauss-Bonnet term is studied. The ansatz with diagonal cosmological metrics is adopted and solutions with exponential dependence of scale factors: ai ˜ exp (vit), i = 1, …, n, are considered. The stability analysis of the solutions with non-static volume factor is presented. We show that the solutions with v 1 = v 2 = v 3 = H > 0 and small enough variation of the effective gravitational constant G are stable if certain restriction on (vi ) is obeyed. New examples of stable exponential solutions with zero variation of G in dimensions D = 1 + m + 2 with m > 2 are presented.

Intoxication-Related AmED (Alcohol Mixed with Energy Drink) Expectancies Scale: Initial Development and Validation

PubMed Central

Miller, Kathleen E.; Dermen, Kurt H.; Lucke, Joseph F.

2017-01-01

BACKGROUND Young adult use of alcohol mixed with energy drinks (AmEDs) has been linked with elevated risks for a constellation of problem behaviors. These risks may be conditioned by expectancies regarding the effects of caffeine in conjunction with alcohol consumption. The aim of this study was to describe the construction and psychometric evaluation of the Intoxication-Related AmED Expectancies Scale (AmED_EXPI), 15 self-report items measuring beliefs about how the experience of AmED intoxication differs from the experience of noncaffeinated alcohol (NCA) intoxication. METHODS Scale development and testing were conducted using data from a U.S. national sample of 3,105 adolescents and emerging adults aged 13–25. Exploratory and confirmatory factor analyses were conducted to evaluate the factor structure and establish factor invariance across gender, age, and prior experience with AmED use. Cross-sectional and longitudinal analyses examining correlates of AmED use were used to assess construct and predictive validity. RESULTS In confirmatory factor analyses, fit indices for the hypothesized four-factor structure (i.e., Intoxication Management [IM], Alertness [AL], Sociability [SO], and Jitters [JT]) revealed a moderately good fit to the data. Together, these factors accounted for 75.3% of total variance. The factor structure was stable across male/female, teen/young adult, and AmED experience/no experience subgroups. The resultant unit-weighted subscales showed strong internal consistency and satisfactory convergent validity. Baseline scores on the IM, SO, and JT subscales predicted changes in AmED use over a subsequent three-month period. CONCLUSIONS The AmED_EXPI appears to be a reliable and valid tool for measuring expectancies about the effects of caffeine during alcohol intoxication. PMID:28421613

Intoxication-Related Alcohol Mixed with Energy Drink Expectancies Scale: Initial Development and Validation.

PubMed

Miller, Kathleen E; Dermen, Kurt H; Lucke, Joseph F

2017-06-01

Young adult use of alcohol mixed with energy drinks (AmEDs) has been linked with elevated risks of a constellation of problem behaviors. These risks may be conditioned by expectancies regarding the effects of caffeine in conjunction with alcohol consumption. The aim of this study was to describe the construction and psychometric evaluation of the Intoxication-Related AmED Expectancies Scale (AmED_EXPI), 15 self-report items measuring beliefs about how the experience of AmED intoxication differs from the experience of noncaffeinated alcohol (NCA) intoxication. Scale development and testing were conducted using data from a U.S. national sample of 3,105 adolescents and emerging adults aged 13 to 25. Exploratory and confirmatory factor analyses were conducted to evaluate the factor structure and establish factor invariance across gender, age, and prior experience with AmED use. Cross-sectional and longitudinal analyses examining correlates of AmED use were used to assess construct and predictive validity. In confirmatory factor analyses, fit indices for the hypothesized 4-factor structure (i.e., Intoxication Management [IM], Alertness [AL], Sociability [SO], and Jitters [JT]) revealed a moderately good fit to the data. Together, these factors accounted for 75.3% of total variance. The factor structure was stable across male/female, teen/young adult, and AmED experience/no experience subgroups. The resultant unit-weighted subscales showed strong internal consistency and satisfactory convergent validity. Baseline scores on the IM, SO, and JT subscales predicted changes in AmED use over a subsequent 3-month period. The AmED_EXPI appears to be a reliable and valid tool for measuring expectancies about the effects of caffeine during alcohol intoxication. Copyright © 2017 by the Research Society on Alcoholism.

Exploring the Molecular Design of Protein Interaction Sites with Molecular Dynamics Simulations and Free Energy Calculations†

PubMed Central

Liang, Shide; Li, Liwei; Hsu, Wei-Lun; Pilcher, Meaghan N.; Uversky, Vladimir; Zhou, Yaoqi; Dunker, A. Keith; Meroueh, Samy O.

2009-01-01

The significant work that has been invested toward understanding protein–protein interaction has not translated into significant advances in structure-based predictions. In particular redesigning protein surfaces to bind to unrelated receptors remains a challenge, partly due to receptor flexibility, which is often neglected in these efforts. In this work, we computationally graft the binding epitope of various small proteins obtained from the RCSB database to bind to barnase, lysozyme, and trypsin using a previously derived and validated algorithm. In an effort to probe the protein complexes in a realistic environment, all native and designer complexes were subjected to a total of nearly 400 ns of explicit-solvent molecular dynamics (MD) simulation. The MD data led to an unexpected observation: some of the designer complexes were highly unstable and decomposed during the trajectories. In contrast, the native and a number of designer complexes remained consistently stable. The unstable conformers provided us with a unique opportunity to define the structural and energetic factors that lead to unproductive protein–protein complexes. To that end we used free energy calculations following the MM-PBSA approach to determine the role of nonpolar effects, electrostatics and entropy in binding. Remarkably, we found that a majority of unstable complexes exhibited more favorable electrostatics than native or stable designer complexes, suggesting that favorable electrostatic interactions are not prerequisite for complex formation between proteins. However, nonpolar effects remained consistently more favorable in native and stable designer complexes reinforcing the importance of hydrophobic effects in protein–protein binding. While entropy systematically opposed binding in all cases, there was no observed trend in the entropy difference between native and designer complexes. A series of alanine scanning mutations of hot-spot residues at the interface of native and designer complexes showed less than optimal contacts of hot-spot residues with their surroundings in the unstable conformers, resulting in more favorable entropy for these complexes. Finally, disorder predictions revealed that secondary structures at the interface of unstable complexes exhibited greater disorder than the stable complexes. PMID:19113835

Excess spontaneous emission in non-Hermitian optical systems. I. Laser amplifiers

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

Siegman, A.E.

1989-02-01

Petermann first predicted in 1979 the existence of an excess-spontaneous-emission factor in gain-guided semiconductor lasers. We show that an excess spontaneous emission of this type, and also a correlation between the spontaneous emission into different cavity modes, will in fact be present in all open-sided laser resonators or optical lens guides. These properties arise from the non-self-adjoint or non-power-orthogonal nature of the optical resonator modes. The spontaneous-emission rate is only slightly enhanced in stable-resonator or index-guided structures, but can become very much larger than normal in gain-guided or geometrically unstable structures. Optical resonators or lens guides that have an excessmore » noise emission necessarily also exhibit an ''excess initial-mode excitation factor'' for externally injected signals. As a result, the excess spontaneous emission can be balanced out and the usual quantum-noise limit recovered in laser amplifiers and in injection-seeded laser oscillators, but not in free-running laser oscillators.« less

The Basic Empathy Scale adapted to French middle childhood: Structure and development of empathy.

PubMed

Bensalah, Leila; Stefaniak, Nicolas; Carre, Arnaud; Besche-Richard, Chrystel

2016-12-01

We adapted the adult French version of the Basic Empathy Scale to French children aged 6-11 years, in order to probe the factorial structure underlying empathy. A total of 410 children (189 girls and 221 boys) were instructed to fill out the resulting Basic Empathy Scale in Children (BES-C). Results showed that, as in adulthood, the three-factor model of empathy (i.e., emotional contagion, cognitive empathy, and emotional disconnection) was more relevant than the one- and two-factor ones. This means that as early as 6 years of age, children's responses should reflect the same organization of the three components of empathy as those of adults. In line with the literature, cognitive empathy increased and emotional disconnection decreased in middle childhood, while emotional contagion remained stable. Moreover, girls exhibited greater emotional contagion than boys, with the reverse pattern being observed for emotional disconnection. No sex difference was found regarding cognitive empathy.

Stability of Lobed Balloons

NASA Technical Reports Server (NTRS)

Ball, Danny (Technical Monitor); Pagitz, M.; Pellegrino, Xu S.

2004-01-01

This paper presents a computational study of the stability of simple lobed balloon structures. Two approaches are presented, one based on a wrinkled material model and one based on a variable Poisson s ratio model that eliminates compressive stresses iteratively. The first approach is used to investigate the stability of both a single isotensoid and a stack of four isotensoids, for perturbations of in.nitesimally small amplitude. It is found that both structures are stable for global deformation modes, but unstable for local modes at su.ciently large pressure. Both structures are stable if an isotropic model is assumed. The second approach is used to investigate the stability of the isotensoid stack for large shape perturbations, taking into account contact between di.erent surfaces. For this structure a distorted, stable configuration is found. It is also found that the volume enclosed by this con.guration is smaller than that enclosed by the undistorted structure.

Communication: Hypothetical ultralow-density ice polymorphs

NASA Astrophysics Data System (ADS)

Matsui, Takahiro; Hirata, Masanori; Yagasaki, Takuma; Matsumoto, Masakazu; Tanaka, Hideki

2017-09-01

More than 300 kinds of porous ice structures derived from zeolite frameworks and space fullerenes are examined using classical molecular dynamics simulations. It is found that a hypothetical zeolitic ice phase is less dense and more stable than the sparse ice structures reported by Huang et al. [Chem. Phys. Lett. 671, 186 (2017)]. In association with the zeolitic ice structure, even less dense structures, "aeroices," are proposed. It is found that aeroices are the most stable solid phases of water near the absolute zero temperature under negative pressure.

Structural transition and enhanced phase transition properties of Se doped Ge2Sb2Te5 alloys

NASA Astrophysics Data System (ADS)

Vinod, E. M.; Ramesh, K.; Sangunni, K. S.

2015-01-01

Amorphous Ge2Sb2Te5 (GST) alloy, upon heating crystallize to a metastable NaCl structure around 150°C and then to a stable hexagonal structure at high temperatures (>=250°C). It has been generally understood that the phase change takes place between amorphous and the metastable NaCl structure and not between the amorphous and the stable hexagonal phase. In the present work, it is observed that the thermally evaporated (GST)1-xSex thin films (0 <= x <= 0.50) crystallize directly to the stable hexagonal structure for x >= 0.10, when annealed at temperatures >= 150°C. The intermediate NaCl structure has been observed only for x < 0.10. Chemically ordered network of GST is largely modified for x >= 0.10. Resistance, thermal stability and threshold voltage of the films are found to increase with the increase of Se. The contrast in electrical resistivity between the amorphous and crystalline phases is about 6 orders of magnitude. The increase in Se shifts the absorption edge to lower wavelength and the band gap widens from 0.63 to 1.05 eV. Higher resistance ratio, higher crystallization temperature, direct transition to the stable phase indicate that (GST)1-xSex films are better candidates for phase change memory applications.

The variable and chaotic nature of professional golf performance.

PubMed

Stöckl, Michael; Lamb, Peter F

2018-05-01

In golf, unlike most other sports, individual performance is not the result of direct interactions between players. Instead decision-making and performance is influenced by numerous constraining factors affecting each shot. This study looked at the performance of PGA TOUR golfers in 2011 in terms of stability and variability on a shot-by-shot basis. Stability and variability were assessed using Recurrence Quantification Analysis (RQA) and standard deviation, respectively. About 10% of all shots comprised short stable phases of performance (3.7 ± 1.1 shots per stable phase). Stable phases tended to consist of shots of typical performance, rather than poor or exceptional shots; this finding was consistent for all shot categories. Overall, stability measures were not correlated with tournament performance. Variability across all shots was not related to tournament performance; however, variability in tee shots and short approach shots was higher than for other shot categories. Furthermore, tee shot variability was related to tournament standing: decreased variability was associated with better tournament ranking. The findings in this study showed that PGA TOUR golf performance is chaotic. Further research on amateur golf performance is required to determine whether the structure of amateur golf performance is universal.

Difference in the stable isotopic fractionations of Ce, Nd, and Sm during adsorption on iron and manganese oxides and its interpretation based on their local structures

NASA Astrophysics Data System (ADS)

Nakada, Ryoichi; Tanimizu, Masaharu; Takahashi, Yoshio

2013-11-01

Many elements have become targets for studies of stable isotopic fractionation with the development of various analytical techniques. Although several chemical factors that control the isotopic fractionation of heavy elements have been proposed, it remains controversial which properties are most important for the isotopic fractionation of elements. In this study, the stable isotopic fractionation of neodymium (Nd) and samarium (Sm) during adsorption on ferrihydrite and δ-MnO2 was examined. This examination was combined with speciation analyses of these ions adsorbed on the solid phases by extended X-ray absorption fine structure (EXAFS) spectroscopy. Neodymium isotope ratios for Nd on ferrihydrite and δ-MnO2 systems were, on average, 0.166‰ and 0.410‰ heavier than those of the liquid phase, which correspond to mean isotopic fractionation factors between the liquid and solid phases (αLq-So) of Nd on ferrihydrite and δ-MnO2 of 0.999834 (2σ = ±0.000048) and 0.999590 (2σ = ±0.000106), respectively. Similarly, averaged Sm isotope ratios on ferrihydrite and δ-MnO2 were 0.206‰ and 0.424‰ heavier than those of the liquid phase and the corresponding αLq-So values were 0.999794 (±0.000041) and 0.999576 (±0.000134), respectively. These results indicate that the directions of isotopic fractionation in the Nd and Sm systems are in contrast with that recently found for Ce(III) systems despite the similar chemical characteristics of rare earth elements. EXAFS analyses suggest that the bond length of the first coordination sphere (REE-O bond) of Nd and Sm adsorbed on δ-MnO2 is shorter than that of their aqua ions, although this was not clear for the ferrihydrite systems. The shorter bond length relative to the aqua ion is indicative of a stronger bond, suggesting that the equilibrium isotopic fractionation for the Nd and Sm systems can be governed by bond strength as has often been discussed for isotopic fractionation in solid-water adsorption systems. Meanwhile, EXAFS analyses of the Ce/ferrihydrite system showed a distorted structure for the first coordination sphere that was not observed for Ce3+ aqua ions. Such distortion was also observed for La adsorption on ferrihydrite and δ-MnO2. In addition, previous studies have suggested a high stability of the hydrated state for La and Ce in terms of Gibbs free energy change. Thus, we suggest here that the difference in the stable isotopic fractionation for Ce (and predicted for La) vs. Nd and Sm can be explained by (i) the shorter bond lengths of adsorbed relative to dissolved species for Nd and Sm and (ii) the distorted structure of adsorbed Ce (and La) species and high stability of the aqua Ce ion.

Exploration of the Detailed Conditions for Reductive Stability of Mg(TFSI) 2 in Diglyme: Implications for Multivalent Electrolytes

DOE PAGES

Baskin, Artem; Prendergast, David

2016-02-05

In this paper, we reveal the general mechanisms of partial reduction of multivalent complex cations in conditions specific for the bulk solvent and in the vicinity of the electrified metal electrode surface and disclose the factors affecting the reductive stability of electrolytes for multivalent electrochemistry. Using a combination of ab initio techniques, we clarify the relation between the reductive stability of contact-ion pairs comprising a multivalent cation and a complex anion, their solvation structures, solvent dynamics, and the electrode overpotential. We found that for ion pairs with multiple configurations of the complex anion and the Mg cation whose available orbitalsmore » are partially delocalized over the molecular complex and have antibonding character, the primary factor of the reductive stability is the shape factor of the solvation sphere of the metal cation center and the degree of the convexity of a polyhedron formed by the metal cation and its coordinating atoms. We focused specifically on the details of Mg (II) bis(trifluoromethanesulfonyl)imide in diethylene glycol dimethyl ether (Mg(TFSI) 2)/diglyme) and its singly charged ion pair, MgTFSI +. In particular, we found that both stable (MgTFSI) + and (MgTFSI) 0 ion pairs have the same TFSI configuration but drastically different solvation structures in the bulk solution. This implies that the MgTFSI/dyglyme reductive stability is ultimately determined by the relative time scale of the solvent dynamics and electron transfer at the Mg–anode interface. In the vicinity of the anode surface, steric factors and hindered solvent dynamics may increase the reductive stability of (MgTFSI) + ion pairs at lower overpotential by reducing the metal cation coordination, in stark contrast to the reduction at high overpotential accompanied by TFSI decomposition. By examining other solute/solvent combinations, we conclude that the electrolytes with highly coordinated Mg cation centers are more prone to reductive instability due to the chemical decomposition of the anion or solvent molecules. Finally, the obtained findings disclose critical factors for stable electrolyte design and show the role of interfacial phenomena in reduction of multivalent ions.« less

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

Baskin, Artem; Prendergast, David

In this paper, we reveal the general mechanisms of partial reduction of multivalent complex cations in conditions specific for the bulk solvent and in the vicinity of the electrified metal electrode surface and disclose the factors affecting the reductive stability of electrolytes for multivalent electrochemistry. Using a combination of ab initio techniques, we clarify the relation between the reductive stability of contact-ion pairs comprising a multivalent cation and a complex anion, their solvation structures, solvent dynamics, and the electrode overpotential. We found that for ion pairs with multiple configurations of the complex anion and the Mg cation whose available orbitalsmore » are partially delocalized over the molecular complex and have antibonding character, the primary factor of the reductive stability is the shape factor of the solvation sphere of the metal cation center and the degree of the convexity of a polyhedron formed by the metal cation and its coordinating atoms. We focused specifically on the details of Mg (II) bis(trifluoromethanesulfonyl)imide in diethylene glycol dimethyl ether (Mg(TFSI) 2)/diglyme) and its singly charged ion pair, MgTFSI +. In particular, we found that both stable (MgTFSI) + and (MgTFSI) 0 ion pairs have the same TFSI configuration but drastically different solvation structures in the bulk solution. This implies that the MgTFSI/dyglyme reductive stability is ultimately determined by the relative time scale of the solvent dynamics and electron transfer at the Mg–anode interface. In the vicinity of the anode surface, steric factors and hindered solvent dynamics may increase the reductive stability of (MgTFSI) + ion pairs at lower overpotential by reducing the metal cation coordination, in stark contrast to the reduction at high overpotential accompanied by TFSI decomposition. By examining other solute/solvent combinations, we conclude that the electrolytes with highly coordinated Mg cation centers are more prone to reductive instability due to the chemical decomposition of the anion or solvent molecules. Finally, the obtained findings disclose critical factors for stable electrolyte design and show the role of interfacial phenomena in reduction of multivalent ions.« less

Blurred Palmprint Recognition Based on Stable-Feature Extraction Using a Vese–Osher Decomposition Model

PubMed Central

Hong, Danfeng; Su, Jian; Hong, Qinggen; Pan, Zhenkuan; Wang, Guodong

2014-01-01

As palmprints are captured using non-contact devices, image blur is inevitably generated because of the defocused status. This degrades the recognition performance of the system. To solve this problem, we propose a stable-feature extraction method based on a Vese–Osher (VO) decomposition model to recognize blurred palmprints effectively. A Gaussian defocus degradation model is first established to simulate image blur. With different degrees of blurring, stable features are found to exist in the image which can be investigated by analyzing the blur theoretically. Then, a VO decomposition model is used to obtain structure and texture layers of the blurred palmprint images. The structure layer is stable for different degrees of blurring (this is a theoretical conclusion that needs to be further proved via experiment). Next, an algorithm based on weighted robustness histogram of oriented gradients (WRHOG) is designed to extract the stable features from the structure layer of the blurred palmprint image. Finally, a normalized correlation coefficient is introduced to measure the similarity in the palmprint features. We also designed and performed a series of experiments to show the benefits of the proposed method. The experimental results are used to demonstrate the theoretical conclusion that the structure layer is stable for different blurring scales. The WRHOG method also proves to be an advanced and robust method of distinguishing blurred palmprints. The recognition results obtained using the proposed method and data from two palmprint databases (PolyU and Blurred–PolyU) are stable and superior in comparison to previous high-performance methods (the equal error rate is only 0.132%). In addition, the authentication time is less than 1.3 s, which is fast enough to meet real-time demands. Therefore, the proposed method is a feasible way of implementing blurred palmprint recognition. PMID:24992328

Blurred palmprint recognition based on stable-feature extraction using a Vese-Osher decomposition model.

PubMed

Hong, Danfeng; Su, Jian; Hong, Qinggen; Pan, Zhenkuan; Wang, Guodong

2014-01-01

As palmprints are captured using non-contact devices, image blur is inevitably generated because of the defocused status. This degrades the recognition performance of the system. To solve this problem, we propose a stable-feature extraction method based on a Vese-Osher (VO) decomposition model to recognize blurred palmprints effectively. A Gaussian defocus degradation model is first established to simulate image blur. With different degrees of blurring, stable features are found to exist in the image which can be investigated by analyzing the blur theoretically. Then, a VO decomposition model is used to obtain structure and texture layers of the blurred palmprint images. The structure layer is stable for different degrees of blurring (this is a theoretical conclusion that needs to be further proved via experiment). Next, an algorithm based on weighted robustness histogram of oriented gradients (WRHOG) is designed to extract the stable features from the structure layer of the blurred palmprint image. Finally, a normalized correlation coefficient is introduced to measure the similarity in the palmprint features. We also designed and performed a series of experiments to show the benefits of the proposed method. The experimental results are used to demonstrate the theoretical conclusion that the structure layer is stable for different blurring scales. The WRHOG method also proves to be an advanced and robust method of distinguishing blurred palmprints. The recognition results obtained using the proposed method and data from two palmprint databases (PolyU and Blurred-PolyU) are stable and superior in comparison to previous high-performance methods (the equal error rate is only 0.132%). In addition, the authentication time is less than 1.3 s, which is fast enough to meet real-time demands. Therefore, the proposed method is a feasible way of implementing blurred palmprint recognition.

Theoretical discovery of stable structures of group III-V monolayers: The materials for semiconductor devices

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

Suzuki, Tatsuo, E-mail: dr.tatsuosuzuki@gmail.com

Group III-V compounds are very important as the materials of semiconductor devices. Stable structures of the monolayers of group III-V binary compounds have been discovered by using first-principles calculations. The primitive unit cell of the discovered structures is a rectangle, which includes four group-III atoms and four group-V atoms. A group-III atom and its three nearest-neighbor group-V atoms are placed on the same plane; however, these connections are not the sp{sup 2} hybridization. The bond angles around the group-V atoms are less than the bond angle of sp{sup 3} hybridization. The discovered structure of GaP is an indirect transition semiconductor,more » while the discovered structures of GaAs, InP, and InAs are direct transition semiconductors. Therefore, the discovered structures of these compounds have the potential of the materials for semiconductor devices, for example, water splitting photocatalysts. The discovered structures may become the most stable structures of monolayers which consist of other materials.« less

Stable monolayer honeycomb-like structures of RuX2 (X =S,Se)

NASA Astrophysics Data System (ADS)

Ersan, Fatih; Cahangirov, Seymur; Gökoǧlu, Gökhan; Rubio, Angel; Aktürk, Ethem

2016-10-01

Recent studies show that several metal oxides and dichalcogenides (M X2) , which exist in nature, can be stable in two-dimensional (2D) form and each year several new M X2 structures are explored. The unstable structures in H (hexagonal) or T (octahedral) forms can be stabilized through Peierls distortion. In this paper, we propose new 2D forms of RuS2 and RuSe2 materials. We investigate in detail the stability, electronic, magnetic, optical, and thermodynamic properties of 2D Ru X2 (X =S,Se) structures from first principles. While their H and T structures are unstable, the distorted T structures (T'-Ru X2) are stable and have a nonmagnetic semiconducting ground state. The molecular dynamic simulations also confirm that T'-Ru X2 systems are stable even at 500 K without any structural deformation. T'-RuS2 and T'-RuSe2 have indirect band gaps with 0.745 eV (1.694 eV with HSE) and 0.798 eV (1.675 eV with HSE) gap values, respectively. We also examine their bilayer and trilayer forms and find direct and smaller band gaps. We find that AA stacking is more favorable than the AB configuration. The new 2D materials obtained can be good candidates with striking properties for applications in semiconductor electronic, optoelectronic devices, and sensor technology.

Stability and Structure of Star-Shape Granules

NASA Astrophysics Data System (ADS)

Zhao, Yuchen; Bares, Jonathan; Liu, Kevin; Zheng, Matthew; Dierichs, Karola; Menges, Achim; Behringer, Robert

Columns made of convex noncohesive grains like sand collapse after being released from a confining container. While various architectures built by concave grains are stable. We explore why these structures are stable, and how stable they can be. We performed experiments by randomly pouring identical star-shape particles into hollow cylinders resting on glass or a roughened base, and then observed how stable these granular columns were after carefully lifting the cylinders. We used particles that are made of acrylics and have six 9 mm arms, which extend symmetrically in xyz directions. We investigated the probability of creating a stable column and other mechanical stability aspects. We define r as the weight fraction of particles that fall out of the column after the confining cylinder is removed. r gradually increases as the column height increases, or the column diameter decreases. We found high column stability when the inter-particle friction was greater. We also explored experiment conditions such as initial vibration of columns when they were confined and loading on the top. In order to understand the inner structure leading to stability, we obtained 3D CT reconstruction data of stable columns. We will discuss coordination number and orientation, etc. We acknowledge supports from W.M.Keck Foundation and Research Triangle MRSEC.

Lone pair effect, structural distortions, and potential for superconductivity in Tl perovskites.

PubMed

Schoop, Leslie M; Müchler, Lukas; Felser, Claudia; Cava, R J

2013-05-06

Drawing the analogy to BaBiO3, we investigate via ab initio electronic structure calculations potential new superconductors of the type ATlX3 with A = Rb and Cs and X = F, Cl, and Br, with a particular emphasis on RbTlCl3. On the basis of chemical reasoning, supported by the calculations, we show that Tl-based perovskites have structural and charge instabilities driven by the lone pair effect, similar to the case of BaBiO3, effectively becoming A2Tl(+)Tl(3+)X6. We find that upon hole doping of RbTlCl3, structures without Tl(+) and Tl(3+) charge disproportionation become more stable, although the ideal cubic perovskite, often viewed as the best host for superconductivity, should not be the most stable phase in the system. The known superconductor (Sr,K)BiO3 and hole doped RbTlCl3, predicted to be most stable in the same tetragonal structure, display highly analogous calculated electronic band structures.

From toothpaste to topological insulators and materials for valleytronics: The journeys of fluorinated tin

NASA Astrophysics Data System (ADS)

Barraza-Lopez, Salvador; Rivero, Pablo; Yan, Jia-An; Garcia-Suarez, Victor Manuel; Ferrer, Jaime

2015-03-01

Tin fluoride has a vast literature. This material is stable in bulk form at room temperature and has commercial applications that include fluorinated toothpaste. Bulk tin fluoride has a pair of fluorine atoms bridging two tin atoms. In the recent past the electronic properties of 2D tin with honeycomb structure have been discussed thus generating a wealth of literature that emphasizes its non-topologically-trivial electronic properties due to the combination of a Dirac-like dispersion and a strong spin-orbit coupling given its large atomic mass. Nevertheless the stability of such freestanding structures has been contested recently. As it turns out, the most stable form of fluorinated tin does not possess a graphane-like structure either. In the most stable phase to be discussed here, fluorine atoms tilt away from (graphane-like) positions over/below tin atoms; in an atomistic arrangement similar to the one seen on their parent bulk structure. Electronic properties depend on atomistic coordination, and the most stable form of fluorinated tin does not possess non-trivial topological properties. Nevertheless it represents a new paradigm for valleytronics in 2D.

MoS2 edges and heterophase interfaces: energy, structure and phase engineering

NASA Astrophysics Data System (ADS)

Zhou, Songsong; Han, Jian; Sun, Jianwei; Srolovitz, David J.

2017-06-01

The transition metal dichalcogenides exhibit polymorphism; i.e. both 2H and 1T‧ crystal structures, each with unique electronic properties. These two phases can coexist within the same monolayer microstructure, producing 2H/1T‧ interfaces. Here we report a systematic investigation of the energetics of the experimentally most important MoS2 heterophase interfaces and edges. The stable interface and edge structures change with chemical potential (these edges/interfaces are usually non-stoichiometric). Stable edges tend to be those of highest atomic density and the stable interfaces correspond to those with local atomic structure very similar to the 2H crystal. The interfacial energies are lower than those of the edges, and the 1T‧ edges have lower energy than the 2H edges. Because the 1T‧ edges have much lower energy than the 2H edges, a sufficiently narrow 1T‧ ribbon will be more stable than the corresponding 2H ribbon (this critical width is much larger in MoTe2 than in MoS2). Similarly, a large 2H flake have an equilibrium strip of 1T‧ along its edge (again this effect is much larger in MoTe2 than in MoS2). Application of tensile strains can increase the width of the stable 1T‧ strip or the critical thickness below which a ribbon favors the 1T‧ structure. These effects provide a means to phase engineer transition metal dichalcogenide microstructures.

Self-Criticism: A Measure of Uncompassionate Behaviors Toward the Self, Based on the Negative Components of the Self-Compassion Scale

PubMed Central

Montero-Marín, Jesús; Gaete, Jorge; Demarzo, Marcelo; Rodero, Baltasar; Lopez, Luiz C. Serrano; García-Campayo, Javier

2016-01-01

Background: The use of the Self-Compassion Scale (SCS) as a single measure has been pointed out as problematic by many authors and its originally proposed structure has repeatedly been called into question. The negative facets of this construct are more strongly related to psychopathology than the positive indicators. The aim of this study was to evaluate and compare the different structures proposed for the SCS, including a new measure based only on the negative factors, and to assess the psychometric features of the more plausible solution. Method: The study employed a cross-sectional and cross-cultural design. A sample of Brazilian (n = 406) and Spanish (n = 416) primary care professionals completed the SCS, and other questionnaires to measure psychological health-related variables. The SCS factor structure was estimated using confirmatory factor analysis by the maximum likelihood method. Internal consistency was assessed by squaring the correlation between the latent true variable and the observed variables. The relationships between the SCS and other constructs were analyzed using Spearman's rs. Results: The structure with the best fit was comprised of the three negative first-order factors of “self-judgment”, “isolation” and “over-identification”, and one negative second-order factor, which has been named “self-criticism” [CFI = 0.92; RMSEA = 0.06 (90% CI = 0.05–0.07); SRMR = 0.05]. This solution was supported by both samples, presented partial metric invariance [CFI = 0.91; RMSEA = 0.06 (90% CI = 0.05–0.06); SRMR = 0.06], and showed significant correlations with other health-related psychological constructs. Reliability was adequate for all the dimensions (R ≥ 0.70). Conclusions: The original structure proposed for the SCS was not supported by the data. Self-criticism, comprising only the negative SCS factors, might be a measure of uncompassionate behaviors toward the self, with good psychometric properties and practical implications from a clinical point of view, reaching a stable structure and overcoming possible methodological artifacts. PMID:27625618

Patterns and Predictors of Language and Literacy Abilities 4-10 Years in the Longitudinal Study of Australian Children

PubMed Central

Zubrick, Stephen R.; Taylor, Catherine L.; Christensen, Daniel

2015-01-01

Aims Oral language is the foundation of literacy. Naturally, policies and practices to promote children’s literacy begin in early childhood and have a strong focus on developing children’s oral language, especially for children with known risk factors for low language ability. The underlying assumption is that children’s progress along the oral to literate continuum is stable and predictable, such that low language ability foretells low literacy ability. This study investigated patterns and predictors of children’s oral language and literacy abilities at 4, 6, 8 and 10 years. The study sample comprised 2,316 to 2,792 children from the first nationally representative Longitudinal Study of Australian Children (LSAC). Six developmental patterns were observed, a stable middle-high pattern, a stable low pattern, an improving pattern, a declining pattern, a fluctuating low pattern, and a fluctuating middle-high pattern. Most children (69%) fit a stable middle-high pattern. By contrast, less than 1% of children fit a stable low pattern. These results challenged the view that children’s progress along the oral to literate continuum is stable and predictable. Findings Multivariate logistic regression was used to investigate risks for low literacy ability at 10 years and sensitivity-specificity analysis was used to examine the predictive utility of the multivariate model. Predictors were modelled as risk variables with the lowest level of risk as the reference category. In the multivariate model, substantial risks for low literacy ability at 10 years, in order of descending magnitude, were: low school readiness, Aboriginal and/or Torres Strait Islander status and low language ability at 8 years. Moderate risks were high temperamental reactivity, low language ability at 4 years, and low language ability at 6 years. The following risk factors were not statistically significant in the multivariate model: Low maternal consistency, low family income, health care card, child not read to at home, maternal smoking, maternal education, family structure, temperamental persistence, and socio-economic area disadvantage. The results of the sensitivity-specificity analysis showed that a well-fitted multivariate model featuring risks of substantive magnitude did not do particularly well in predicting low literacy ability at 10 years. PMID:26352436

Selection of reference genes for expression analysis of Kumamoto and Portuguese oysters and their hybrid

NASA Astrophysics Data System (ADS)

Yan, Lulu; Su, Jiaqi; Wang, Zhaoping; Yan, Xiwu; Yu, Ruihai

2017-12-01

Quantitative real-time polymerase chain reaction (qRT-PCR) is a rapid and reliable technique which has been widely used to quantifying gene transcripts (expression analysis). It is also employed for studying heterosis, hybridization breeding and hybrid tolerability of oysters, an ecologically and economically important taxonomic group. For these studies, selection of a suitable set of housekeeping genes as references is crucial for correct interpretation of qRT-PCR data. To identify suitable reference genes for oysters during low temperature and low salinity stresses, we analyzed twelve genes from the gill tissue of Crassostrea sikamea (SS), Crassostrea angulata (AA) and their hybrid (SA), which included three ribosomal genes, 28S ribosomal protein S5 ( RPS5), ribosomal protein L35 ( RPL35), and 60S ribosomal protein L29 ( RPL29); three structural genes, tubulin gamma ( TUBγ), annexin A6 and A7 ( AA6 and AA7); three metabolic pathway genes, ornithine decarboxylase ( OD), glyceraldehyde-3-phosphate dehydrogenase ( GAPDH) and glutathione S-transferase P1 ( GSP); two transcription factors, elongation factor 1 alpha and beta ( EF1α and EF1β); and one protein synthesis gene (ubiquitin ( UBQ). Primers specific for these genes were successfully developed for the three groups of oysters. Three different algorithms, geNorm, NormFinder and BestKeeper, were used to evaluate the expression stability of these candidate genes. BestKeeper program was found to be the most reliable. Based on our analysis, we found that the expression of RPL35 and EF1α was stable under low salinity stress, and the expression of OD, GAPDH and EF1α was stable under low temperature stress in hybrid (SA) oyster; the expression of RPS5 and GAPDH was stable under low salinity stress, and the expression of RPS5, UBQ, GAPDH was stable under low temperature stress in SS oyster; the expression of RPS5, GAPDH, EF1β and AA7 was stable under low salinity stress, and the expression of RPL35, EF1α, GAPDH and EF1β was stable under low temperature stress in AA oyster. Furthermore, to evaluate their suitability, the reference genes were used to quantify six target genes. In conclusion, we have successfully developed primers appropriate for the expression analysis in SS, SA and AA.

Identification of a potential superhard compound ReCN

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

Fan, Xiaofeng; Li, M. M.; Singh, David J.

2015-01-24

Here, we identify a new ternary compound, ReCN and characterize its properties including structural stability and indicators of hardness using first principles calculations. Furthermore, we find that there are two stable structures with space groups P63mc (HI) and P3m1 (HII), in which there are no C–C and N–N bonds. Both structures, H1 and III are elastically and dynamically stable. The electronic structures show that ReCN is a semiconductor, although the parent compounds, ReC 2 and ReN 2 are both metallic. ReCN is found to possess the outstanding mechanical properties with the large bulk modulus, shear modulus and excellent ideal strengths.more » Additionally, ReCN may perhaps be synthesized relatively easily because it becomes thermodynamic stable with respect to decomposition at very low pressures.« less

Phenotypic and genetic structure of traits delineating personality disorder.

PubMed

Livesley, W J; Jang, K L; Vernon, P A

1998-10-01

The evidence suggests that personality traits are hierarchically organized with more specific or lower-order traits combining to form more generalized higher-order traits. Agreement exists across studies regarding the lower-order traits that delineate personality disorder but not the higher-order traits. This study seeks to identify the higher-order structure of personality disorder by examining the phenotypic and genetic structures underlying lower-order traits. Eighteen lower-order traits were assessed using the Dimensional Assessment of Personality Disorder-Basic Questionnaire in samples of 656 personality disordered patients, 939 general population subjects, and a volunteer sample of 686 twin pairs. Principal components analysis yielded 4 components, labeled Emotional Dysregulation, Dissocial Behavior, Inhibitedness, and Compulsivity, that were similar across the 3 samples. Multivariate genetic analyses also yielded 4 genetic and environmental factors that were remarkably similar to the phenotypic factors. Analysis of the residual heritability of the lower-order traits when the effects of the higher-order factors were removed revealed a substantial residual heritable component for 12 of the 18 traits. The results support the following conclusions. First, the stable structure of traits across clinical and nonclinical samples is consistent with dimensional representations of personality disorders. Second, the higher-order traits of personality disorder strongly resemble dimensions of normal personality. This implies that a dimensional classification should be compatible with normative personality. Third, the residual heritability of the lower-order traits suggests that the personality phenotypes are based on a large number of specific genetic components.

The economic, institutional, and political determinants of public health delivery system structures.

PubMed

Ingram, Richard C; Scutchfield, F Douglas; Mays, Glen P; Bhandari, Michelyn W

2012-01-01

A typology of local public health systems was recently introduced, and a large degree of structural transformation over time was discovered in the systems analyzed. We present a qualitative exploration of the factors that determine variation and change in the seven structural configurations that comprise the local public health delivery system typology. We applied a 10-item semistructured telephone interview protocol to representatives from the local health agency in two randomly selected systems from each configuration--one that had maintained configuration over time and one that had changed configuration over time. We assessed the interviews for patterns of variation between the configurations. Four key determinants of structural change emerged: availability of financial resources, interorganizational relationships, public health agency organization, and political relationships. Systems that had changed were more likely to experience strengthened partnerships between public health agencies and other community organizations and enjoy support from policy makers, while stable systems were more likely to be characterized by strong partnerships between public health agencies and other governmental bodies and less supportive relationships with policy makers. This research provides information regarding the determinants of system change, and may help public health leaders to better prepare for the impacts of change in the areas discussed. It may also help those who are seeking to implement change to determine the contextual factors that need to be in place before change can happen, or how best to implement change in the face of contextual factors that are beyond their control.

Discrimination factors of carbon and nitrogen stable isotopes in meerkat feces

PubMed Central

2017-01-01

Stable isotope analysis of feces can provide a non-invasive method for tracking the dietary habits of nearly any mammalian species. While fecal samples are often collected for macroscopic and genetic study, stable isotope analysis can also be applied to expand the knowledge of species-specific dietary ecology. It is somewhat unclear how digestion changes the isotope ratios of animals’ diets, so more controlled diet studies are needed. To date, most diet-to-feces controlled stable isotope experiments have been performed on herbivores, so in this study I analyzed the carbon and nitrogen stable isotope ratios in the diet and feces of the meerkat (Suricata suricatta), a small omnivorous mammal. The carbon trophic discrimination factor between diet and feces (Δ13Cfeces) is calculated to be 0.1 ± 1.5‰, which is not significantly different from zero, and in turn, not different than the dietary input. On the other hand, the nitrogen trophic discrimination factor (Δ15Nfeces) is 1.5 ± 1.1‰, which is significantly different from zero, meaning it is different than the average dietary input. Based on data generated in this experiment and a review of the published literature, carbon isotopes of feces characterize diet, while nitrogen isotope ratios of feces are consistently higher than dietary inputs, meaning a discrimination factor needs to be taken into account. The carbon and nitrogen stable isotope values of feces are an excellent snapshot of diet that can be used in concert with other analytical methods to better understand ecology, diets, and habitat use of mammals. PMID:28626611

Personal and contextual factors related to delayed HIV diagnosis among men who have sex with men

PubMed Central

Nelson, Kimberly M.; Thiede, Hanne; Jenkins, Richard A.; Carey, James W.; Hutcheson, Rebecca; Golden, Matthew R.

2014-01-01

Delayed HIV diagnosis among men who have sex with men (MSM) in the United States continues to be a significant personal and public health issue. Using qualitative and quantitative data from 75 recently tested, HIV-seropositive MSM (38 delayed and 37 non-delayed testers) we sought to further elucidate potential personal and contextual factors that may contribute to delayed HIV diagnosis among MSM. Our findings indicate MSM who experience multiple life stressors, whether personal or contextual, have an increased likelihood of delaying HIV diagnosis. Further, MSM experiencing multiple life stressors without the scaffolding of social support, stable mental health, and self-efficacy to engage in protective health behaviors may be particularly vulnerable to delaying diagnosis. Interventions targeting these factors as well as structural interventions targeting physiological and safety concerns are needed to help MSM handle their life stressors more effectively and seek HIV testing in a timelier manner. PMID:24694326

Multi-factor energy price models and exotic derivatives pricing

NASA Astrophysics Data System (ADS)

Hikspoors, Samuel

The high pace at which many of the world's energy markets have gradually been opened to competition have generated a significant amount of new financial activity. Both academicians and practitioners alike recently started to develop the tools of energy derivatives pricing/hedging as a quantitative topic of its own. The energy contract structures as well as their underlying asset properties set the energy risk management industry apart from its more standard equity and fixed income counterparts. This thesis naturally contributes to these broad market developments in participating to the advances of the mathematical tools aiming at a better theory of energy contingent claim pricing/hedging. We propose many realistic two-factor and three-factor models for spot and forward price processes that generalize some well known and standard modeling assumptions. We develop the associated pricing methodologies and propose stable calibration algorithms that motivate the application of the relevant modeling schemes.

Practical implications of some recent studies in electrospray ionization fundamentals.

PubMed

Cech, N B; Enke, C G

2001-01-01

In accomplishing successful electrospray ionization analyses, it is imperative to have an understanding of the effects of variables such as analyte structure, instrumental parameters, and solution composition. Here, we review some fundamental studies of the ESI process that are relevant to these issues. We discuss how analyte chargeability and surface activity are related to ESI response, and how accessible parameters such as nonpolar surface area and reversed phase HPLC retention time can be used to predict relative ESI response. Also presented is a description of how derivitizing agents can be used to maximize or enable ESI response by improving the chargeability or hydrophobicity of ESI analytes. Limiting factors in the ESI calibration curve are discussed. At high concentrations, these factors include droplet surface area and excess charge concentration, whereas at low concentrations ion transmission becomes an issue, and chemical interference can also be limiting. Stable and reproducible non-pneumatic ESI operation depends on the ability to balance a number of parameters, including applied voltage and solution surface tension, flow rate, and conductivity. We discuss how changing these parameters can shift the mode of ESI operation from stable to unstable, and how current-voltage curves can be used to characterize the mode of ESI operation. Finally, the characteristics of the ideal ESI solvent, including surface tension and conductivity requirements, are discussed. Analysis in the positive ion mode can be accomplished with acidified methanol/water solutions, but negative ion mode analysis necessitates special constituents that suppress corona discharge and facilitate the production of stable negative ions. Copyright 2002 Wiley Periodicals, Inc.

Teacher argumentation in the secondary science classroom: Images of two modes of scientific inquiry

NASA Astrophysics Data System (ADS)

Gray, Ron E.

The purpose of this exploratory study was to examine scientific arguments constructed by secondary science teachers during instruction. The analysis focused on how arguments constructed by teachers differed based on the mode of inquiry underlying the topic. Specifically, how did the structure and content of arguments differ between experimentally and historically based topics? In addition, what factors mediate these differences? Four highly experienced high school science teachers were observed daily during instructional units for both experimental and historical science topics. Data sources include classroom observations, field notes, reflective memos, classroom artifacts, a nature of science survey, and teacher interviews. The arguments were analyzed for structure and content using Toulmin's argumentation pattern and Walton's schemes for presumptive reasoning revealing specific patterns of use between the two modes of inquiry. Interview data was analyzed to determine possible factors mediating these patterns. The results of this study reveal that highly experienced teachers present arguments to their students that, while simple in structure, reveal authentic images of science based on experimental and historical modes of inquiry. Structural analysis of the data revealed a common trend toward a greater amount of scientific data used to evidence knowledge claims in the historical science units. The presumptive reasoning analysis revealed that, while some presumptive reasoning schemes remained stable across the two units (e.g. 'causal inferences' and 'sign' schemes), others revealed different patterns of use including the 'analogy', 'evidence to hypothesis', 'example', and 'expert opinion' schemes. Finally, examination of the interview and survey data revealed five specific factors mediating the arguments constructed by the teachers: view of the nature of science, nature of the topic, teacher personal factors, view of students, and pedagogical decisions. These factors influenced both the structure and use of presumptive reasoning in the arguments. The results have implications for classroom practice, teacher education, and further research.

New insights into structural determinants of prion protein folding and stability.

PubMed

Benetti, Federico; Legname, Giuseppe

2015-01-01

Prions are the etiological agent of fatal neurodegenerative diseases called prion diseases or transmissible spongiform encephalopathies. These maladies can be sporadic, genetic or infectious disorders. Prions are due to post-translational modifications of the cellular prion protein leading to the formation of a β-sheet enriched conformer with altered biochemical properties. The molecular events causing prion formation in sporadic prion diseases are still elusive. Recently, we published a research elucidating the contribution of major structural determinants and environmental factors in prion protein folding and stability. Our study highlighted the crucial role of octarepeats in stabilizing prion protein; the presence of a highly enthalpically stable intermediate state in prion-susceptible species; and the role of disulfide bridge in preserving native fold thus avoiding the misfolding to a β-sheet enriched isoform. Taking advantage from these findings, in this work we present new insights into structural determinants of prion protein folding and stability.

Critical Role of Diels-Adler Adducts to Realise Stretchable Transparent Electrodes Based on Silver Nanowires and Silicone Elastomer

NASA Astrophysics Data System (ADS)

Heo, Gaeun; Pyo, Kyoung-Hee; Lee, Da Hee; Kim, Youngmin; Kim, Jong-Woong

2016-05-01

This paper presents the successful fabrication of a transparent electrode comprising a sandwich structure of silicone/Ag nanowires (AgNWs)/silicone equipped with Diels-Alder (DA) adducts as crosslinkers to realise highly stable stretchability. Because of the reversible DA reaction, the crosslinked silicone successfully bonds with the silicone overcoat, which should completely seal the electrode. Thus, any surrounding liquid cannot leak through the interfaces among the constituents. Furthermore, the nanowires are protected by the silicone cover when they are stressed by mechanical loads such as bending, folding, and stretching. After delicate optimisation of the layered silicone/AgNW/silicone sandwich structure, a stretchable transparent electrode which can withstand 1000 cycles of 50% stretching-releasing with an exceptionally high stability and reversibility was fabricated. This structure can be used as a transparent strain sensor; it possesses a strong piezoresistivity with a gauge factor greater than 11.

Acousto-optical and SAW propagation characteristics of temperature stable multilayered structures based on LiNbO3 and diamond

NASA Astrophysics Data System (ADS)

Shandilya, Swati; Sreenivas, K.; Gupta, Vinay

2008-01-01

Theoretical studies on the surface acoustic wave (SAW) properties of c-axis oriented LiNbO3/IDT/diamond and diamond/IDT/128° rotated Y-X cut LiNbO3 multilayered structures have been considered. Both layered structures exhibit a positive temperature coefficient of delay (TCD) characteristic, and a zero TCD device is obtained after integrating with an over-layer of either tellurium dioxide (TeO2) or silicon dioxide (SiO2). The presence of a TeO2 over-layer enhanced the electromechanical coupling coefficients of both multilayered structures, which acts as a better temperature compensation layer than SiO2. The temperature stable TeO2/LiNbO3/IDT/diamond layered structure exhibits good electromechanical coefficient and higher phase velocity for SAW device applications. On the other hand, a high acousto-optical (AO) figure of merit (30-37) × 10-15 s3 kg-1 has been obtained for the temperature stable SiO2/diamond/IDT/LiNbO3 layered structure indicating a promising device structure for AO applications.

A stable compound of helium and sodium at high pressure

DOE PAGES

Dong, Xiao; Oganov, Artem R.; Goncharov, Alexander F.; ...

2017-02-06

Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically stable compounds, except a few inclusion compounds. Here, using the ab initio evolutionary algorithm USPEX and subsequent high-pressure synthesis in a diamond anvil cell, we report the discovery of a thermodynamically stable compound of helium and sodium, Na 2He, which has a fluorite-type structure and is stable at pressures >113 GPa. We show that the presence of He atoms causes strong electron localization and makes thismore » material insulating. This phase is an electride, with electron pairs localized in interstices, forming eight-centre two-electron bonds within empty Na 8 cubes. As a result, we also predict the existence of Na 2HeO with a similar structure at pressures above 15 GPa.« less

A stable compound of helium and sodium at high pressure

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

Dong, Xiao; Oganov, Artem R.; Goncharov, Alexander F.

Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically stable compounds, except a few inclusion compounds. Here, using the ab initio evolutionary algorithm USPEX and subsequent high-pressure synthesis in a diamond anvil cell, we report the discovery of a thermodynamically stable compound of helium and sodium, Na 2He, which has a fluorite-type structure and is stable at pressures >113 GPa. We show that the presence of He atoms causes strong electron localization and makes thismore » material insulating. This phase is an electride, with electron pairs localized in interstices, forming eight-centre two-electron bonds within empty Na 8 cubes. We also predict the existence of Na 2HeO with a similar structure at pressures above 15 GPa.« less

A stable compound of helium and sodium at high pressure

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

Dong, Xiao; Oganov, Artem R.; Goncharov, Alexander F.

Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically stable compounds, except a few inclusion compounds. Here, using the ab initio evolutionary algorithm USPEX and subsequent high-pressure synthesis in a diamond anvil cell, we report the discovery of a thermodynamically stable compound of helium and sodium, Na 2He, which has a fluorite-type structure and is stable at pressures >113 GPa. We show that the presence of He atoms causes strong electron localization and makes thismore » material insulating. This phase is an electride, with electron pairs localized in interstices, forming eight-centre two-electron bonds within empty Na 8 cubes. As a result, we also predict the existence of Na 2HeO with a similar structure at pressures above 15 GPa.« less

From Coordination Cages to a Stable Crystalline Porous Hydrogen-Bonded Framework

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

Ju, Zhanfeng; Liu, Guoliang; Chen, Yu-Sheng

2017-03-20

A stable framework has been constructed through multiple charge-assisted H-bonds between cationic coordination cages and chloride ions. The framework maintained its original structure upon desolvation, which has been established by single-crystal structure analysis. This is the first fully characterized stable porous framework based on coordination cages after desolvation, with a moderately high Brunauer–Emmett–Teller (BET) surface area of 1201 m2 g-1. This work will not only give a light to construct stable porous frameworks based on coordination cages and thus broaden their applications, but will also provide a new avenue to the assembly of other porous materials such as porous organicmore » cages and hydrogen-bonded organic frameworks (HOFs) through non covalent bonds.« less

Longitudinal Effects on Early Adolescent Language: A Twin Study

PubMed Central

DeThorne, Laura Segebart; Smith, Jamie Mahurin; Betancourt, Mariana Aparicio; Petrill, Stephen A.

2016-01-01

Purpose We evaluated genetic and environmental contributions to individual differences in language skills during early adolescence, measured by both language sampling and standardized tests, and examined the extent to which these genetic and environmental effects are stable across time. Method We used structural equation modeling on latent factors to estimate additive genetic, shared environmental, and nonshared environmental effects on variance in standardized language skills (i.e., Formal Language) and productive language-sample measures (i.e., Productive Language) in a sample of 527 twins across 3 time points (mean ages 10–12 years). Results Individual differences in the Formal Language factor were influenced primarily by genetic factors at each age, whereas individual differences in the Productive Language factor were primarily due to nonshared environmental influences. For the Formal Language factor, the stability of genetic effects was high across all 3 time points. For the Productive Language factor, nonshared environmental effects showed low but statistically significant stability across adjacent time points. Conclusions The etiology of language outcomes may differ substantially depending on assessment context. In addition, the potential mechanisms for nonshared environmental influences on language development warrant further investigation. PMID:27732720

The application of thermally induced multistable composites to morphing aircraft structures

NASA Astrophysics Data System (ADS)

Mattioni, Filippo; Weaver, Paul M.; Potter, Kevin D.; Friswell, Michael I.

2008-03-01

One approach to morphing aircraft is to use bistable or multistable structures that have two or more stable equilibrium configurations to define a discrete set of shapes for the morphing structure. Moving between these stable states may be achieved using an actuation system or by aerodynamic loads. This paper considers three concepts for morphing aircraft based on multistable structures, namely a variable sweep wing, bistable blended winglets and a variable camber trailing edge. The philosophy behind these concepts is outlined, and simulated and experimental results are given.

Resonance between a Prolate and a Superprolate Structure of the Er Nucleus.

PubMed

Pauling, L; Blethen, J

1974-07-01

Observed energy levels of (162)Er from the normal state J = 0 to the excited rotational state J = 18 correspond to values of the moment of inertia and rotational frequency that indicate that a pronounced change in structure occurs at about J = 14. It is shown that the observed values agree well with the values calculated on the assumption that there is resonance between a more stable prolate structure with a core of two spherons and a less stable superprolate structure with a core of three spherons in line.

On the stability of lung parenchymal lesions with applications to early pneumothorax diagnosis.

PubMed

Bhandarkar, Archis R; Banerjee, Rohan; Seshaiyer, Padmanabhan

2013-01-01

Spontaneous pneumothorax, a prevalent medical challenge in most trauma cases, is a form of sudden lung collapse closely associated with risk factors such as lung cancer and emphysema. Our work seeks to explore and quantify the currently unknown pathological factors underlying lesion rupture in pneumothorax through biomechanical modeling. We hypothesized that lesion instability is closely associated with elastodynamic strain of the pleural membrane from pulsatile air flow and collagen-elastin dynamics. Based on the principles of continuum mechanics and fluid-structure interaction, our proposed model coupled isotropic tissue deformation with pressure from pulsatile air motion and the pleural fluid. Next, we derived mathematical instability criteria for our ordinary differential equation system and then translated these mathematical instabilities to physically relevant structural instabilities via the incorporation of a finite energy limiter. The introduction of novel biomechanical descriptions for collagen-elastin dynamics allowed us to demonstrate that changes in the protein structure can lead to a transition from stable to unstable domains in the material parameter space for a general lesion. This result allowed us to create a novel streamlined algorithm for detecting material instabilities in transient lung CT scan data via analyzing deformations in a local tissue boundary.

Robust peptide bundles designed computationally

NASA Astrophysics Data System (ADS)

Haider, Michael; Zhang, Huixi Violet; Kiick, Kristi; Saven, Jeffery; Pochan, Darrin

Peptides are ideal candidates for the design and controlled assembly of nanoscale materials due to their potential to assemble with atomistic precision as in biological systems. Unlike other work utilizing natural proteins and structural motifs, this effort is completely de novo in order to build arbitrary structures with desired size for the specific placement and separation of functional groups. We have successfully computationally designed soluble, coiled coil, peptide, tetramer bundles which are robust and stable. Using circular dichroism we demonstrated the thermal stability of these bundles as well as confirmed their alpha helical and coiled coil nature. The stability of these bundles arises from the computational design of the coiled coil interior core residues. The coiled coil tetramer was confirmed to be the dominant species by analytical ultra-centrifugation sedimentation studies. We also established how these bundles behave in solution using small angle neutron scattering. The form factor of the bundles is well represented by a cylinder model and their behavior at high concentrations is modeled using a structure factor for aggregates of the cylinders. All of these experiments support our claim that the designed coiled coil bundles were achieved in solution. NSF DMREF 1234161.

Social structure of collared peccaries (Pecari tajacu): does relatedness matter?

PubMed

Biondo, Cibele; Izar, Patrícia; Miyaki, Cristina Y; Bussab, Vera S R

2014-11-01

Relatedness is considered an important factor in shaping social structure as the association among kin might facilitate cooperation via inclusive fitness benefits. We addressed here the influence of relatedness on the social structure of a Neotropical ungulate, the collared peccary (Pecari tajacu). As peccaries are highly social and cooperative, live in stable cohesive herds and show certain degree of female philopatry and high mean relatedness within herds, we hypothesized that kin would be spatially closer and display more amicable and less agonistic interactions than non-kin. We recorded spatial association patterns and rates of interactions of two captive groups. Pairwise relatedness was calculated based on microsatellite data. As predicted, we found that kin were spatially closer than non-kin, which suggests that relatedness is a good predictor of spatial association in peccaries. However, relatedness did not predict the rates of social interactions. Although our results indirectly indicate some role of sex, age and familiarity, further studies are needed to clarify the factors that shape the rates of interactions in collared peccaries. This article is part of a Special Issue entitled: Neotropical Behaviour. Copyright © 2014 Elsevier B.V. All rights reserved.

Zonation and structuring factors of meiofauna communities in a tropical seagrass bed (Gazi Bay, Kenya)

NASA Astrophysics Data System (ADS)

De Troch, Marleen; Gurdebeke, Shirley; Fiers, Frank; Vincx, Magda

2001-02-01

This study deals with the relation between tropical meiofauna and environmental variables by comparing the 'benthic' (i.e. in the bare sediment adjacent to seagrass plants) and the 'epiphytic' (i.e. in samples including seagrass plants) meiofauna associated with five seagrass species from the high intertidal to the high subtidal zone in Gazi Bay (Kenya). Ordination and variance analysis revealed three distinct 'benthic' and two 'epiphytic' meiofauna assemblages. These assemblages corresponded entirely with those identified for the seagrass species: a high intertidal pioneer association ( Halophila ovalis/ Halodule wrightii), an intertidal climax assemblage ( Thalassia hemprichii) and a high subtidal pioneer association ( Halophila stipulacea/ Syringodium isoetifolium). These data support the hypothesis that meiofaunal communities correspond to the characteristic zonation of the seagrass vegetation in Gazi Bay. In beds of the pioneer seagrass species, the close relationship between sediment characteristics and both 'benthic' and 'epiphytic' meiofauna communities suggests that these pioneer communities were mainly driven by physical factors. The 'benthic' communities adjacent to the climax seagrass species T. hemprichii were more structured by biogenic factors, e.g. % TOM, chlorophyll a and c, fucoxanthin, habitat complexity and growth form of the seagrass species. For its associated 'epiphytic' meiofauna the latter conclusion was even more striking. These data corroborate the importance of physical factors in disturbed environments (intertidal zone, near pioneer seagrasses) and of biotic factors in more stable conditions (subtidal zone, near climax seagrasses).

Structure change of β-hairpin induced by turn optimization: an enhanced sampling molecular dynamics simulation study.

PubMed

Shao, Qiang; Yang, Lijiang; Gao, Yi Qin

2011-12-21

Our previous study showed that for the tested polypeptides which have similar β-hairpin structures but different sequences, their folding free energy pathways are dominantly determined by the turn conformational propensity. In this study, we study how the turn conformational propensity affects the structure of hairpins. The folding of two mutants of GB1p peptide (GB1m2 and GB1m3), which have the optimized turn sequence ((6)DDATK(11)T → (6)NPATG(11)K) with native structures unsolved, were simulated using integrated tempering sampling molecular dynamics simulations and the predicted stable structures were compared to wild-type GB1p. It was observed that the turn optimization of GB1p generates a more favored 5-residue type I(') turn in addition to the 6-residue type I turn in wild-type GB1p. As a result two distinctly different hairpin structures are formed corresponding to the "misfolded" (M) and the "folded" (F) states. M state is a one-residue-shifted asymmetric β-hairpin structure whereas F state has the similar symmetric hairpin structure as wild-type GB1p. The formation of the favored type I(') turn has a small free energy barrier and leads to the shifted β-hairpin structure, following the modified "zipping" model. The presence of disfavored type I turn structure makes the folding of a β-hairpin consistent with the "hydrophobic-core-centric" model. On the other hand, the folding simulations on other two GB1p mutants (GB1r1 and GBr2), which have the position of the hydrophobic core cluster further away from the turn compared to wild-type GB1p, showed that moving the hydrophobic core cluster away from the turn region destabilizes but does not change the hairpin structure. Therefore, the present study showed that the turn conformational propensity is a key factor in affecting not only the folding pathways but also the stable structure of β-hairpins, and the turn conformational change induced by the turn optimization leads to significant changes of β-hairpin structure.

From the Western Alps across Central Europe: Postglacial recolonisation of the tufa stream specialist Rhyacophila pubescens (Insecta, Trichoptera)

PubMed Central

2011-01-01

Background Dispersal rates, i.e. the effective number of dispersing individuals per unit time, are the product of dispersal capacity, i.e. a species physiological potential for dispersal, dispersal behaviour, i.e. the decision to leave a habitat patch in favour of another, and connectivity of occupied habitat. Thus, dispersal of species that are highly specialised to a certain habitat is limited by habitat availability. Species inhabiting very stable environments may also adopt a sedentary life-style. Both factors should lead to strong genetic differentiation in highly specialised species inhabiting stable environments. These two factors apply to our model species Rhyacophila pubescens a highly specialised freshwater insect that occurs in tufa springs, a very stable habitat. Results We examined the genetic population structure and phylogeography using range-wide mtCOI sequence and AFLP data from 333 individuals of R. pubescens. We inferred the location of Pleistocene refugia and postglacial colonisation routes of R. pubescens, and examined ongoing local differentiation. Our results indicate intraregional differentiation with a high number of locally endemic haplotypes, that we attributed to habitat specificity and low dispersal rates of R. pubescens. We observed high levels of genetic diversity south of the Alps and genetic impoverishment north of the Alps. Estimates of migrants placed the refugium and the source of the colonisation in the Dauphiné Alps (SW Alps). Conclusions This is the first example of an aquatic insect with a colonisation route along the western margin of the Alps to the Central European highlands. The study also shows that specialisation to a stable environment may have promoted a behavioural shift to decreased dispersal rates, leading to stronger local population differentiation than in less specialised aquatic insects. Alternatively, the occurrence of highly specialised tufa spring habitats may have been more widespread in the past, leading to range regression and fragmentation among present day R. pubescens populations. PMID:21569621

Neuroanatomical correlates of personality in the elderly.

PubMed

Wright, Christopher I; Feczko, Eric; Dickerson, Bradford; Williams, Danielle

2007-03-01

Extraversion and neuroticism are two important and frequently studied dimensions of human personality. They describe individual differences in emotional responding that are quite stable across the adult lifespan. Neuroimaging research has begun to provide evidence that neuroticism and extraversion have specific neuroanatomical correlates within the cerebral cortex and amygdala of young adults. However, these brain areas undergo alterations in size with aging, which may influence the nature of these personality factor-brain structure associations in the elderly. One study in the elderly demonstrated associations between perisylvian cortex structure and measures of self transcendence [Kaasinen, V., Maguire, R.P., Kurki, T., Bruck, A., Rinne, J.O., 2005. Mapping brain structure and personality in late adulthood. NeuroImage 24, 315-322], but the neuroanatomical correlates of extraversion and neuroticism, or other measures of the Five Factor Model of personality have not been explored. The purpose of the present study was to investigate the structural correlates of neuroticism and extraversion in healthy elderly subjects (n=29) using neuroanatomic measures of the cerebral cortex and amygdala. We observed that the thickness of specific lateral prefrontal cortex (PFC) regions, but not amygdala volume, correlates with measures of extraversion and neuroticism. The results suggest differences in the regional neuroanatomic correlates of specific personality traits with aging. We speculate that this relates to the influences of age-related structural changes in the PFC.

On Deterioration Mechanism of Concrete Exposed to Freeze-Thaw Cycles

NASA Astrophysics Data System (ADS)

Trofimov, B. Ya; Kramar, L. Ya; Schuldyakov, K. V.

2017-11-01

At present, concrete and reinforced concrete are gaining ground in all sectors of construction including construction in the extreme north, on shelves, etc. Under harsh service conditions, the durability of reinforced concrete structures is related to concrete frost resistance. Frost resistance tests are accompanied by the accumulation of residual dilation deformations affected by temperature-humidity stresses, ice formation and other factors. Porosity is an integral part of the concrete structure which is formed as a result of cement hydration. The prevailing hypothesis of a deterioration mechanism of concrete exposed to cyclic freezing, i.e. the hypothesis of hydraulic pressure of unfrozen water in microcapillaries, does not take into account a number of phenomena that affect concrete resistance to frost aggression. The main structural element of concrete, i.e. hardened cement paste, contains various hydration products, such as crystalline, semicrystalline and gel-like products, pores and non-hydrated residues of clinker nodules. These structural elements in service can gain thermodynamic stability which leads to the concrete structure coarsening, decrease in the relaxation capacity of concrete when exposed to cycling. Additional destructive factors are leaching of portlandite, the difference in thermal dilation coefficients of hydration products, non-hydrated relicts, aggregates and ice. The main way to increase concrete frost resistance is to reduce the macrocapillary porosity of hardened cement paste and to form stable gel-like hydration products.

Effects of bioaugmentation in para-nitrophenol-contaminated soil on the abundance and community structure of ammonia-oxidizing bacteria and archaea.

PubMed

Chi, Xiang-Qun; Liu, Kun; Zhou, Ning-Yi

2015-07-01

Pseudomonas sp. strain WBC-3 mineralizes the priority pollutant para-nitrophenol (PNP) and releases nitrite (NO2 (-)), which is probably involved in the nitrification. In this study, the rate of PNP removal in soil bioaugmented with strain WBC-3 was more accelerated with more NO2 (-) accumulation than in uninoculated soils. Strain WBC-3 survived well and remained stable throughout the entire period. Real-time polymerase chain reaction (real-time PCR) indicated a higher abundance of ammonia-oxidizing bacteria (AOB) than ammonia-oxidizing archaea (AOA), suggesting that AOB played a greater role in nitrification in the original sampled soil. Real-time PCR and multivariate analysis based on the denaturing gradient gel electrophoresis showed that PNP contamination did not significantly alter the abundance and community structure of ammonia oxidizers except for inhibiting the AOB abundance. Bioaugmentation of PNP-contaminated soil showed a significant effect on AOB populations and community structure as well as AOA populations. In addition, ammonium (NH4 (+)) variation was found to be the primary factor affecting the AOB community structure, as determined by the correlation between the community structures of ammonia oxidizers and environmental factors. It is here proposed that the balance between archaeal and bacterial ammonia oxidation could be influenced significantly by the variation in NH4 (+) levels as caused by bioaugmentation of contaminated soil by a pollutant containing nitrogen.

Structural, electronic and vibrational properties of small GaxNy (x+y = 2 5) nanoclusters: a B3LYP-DFT study

NASA Astrophysics Data System (ADS)

Yadav, P. S.; Yadav, R. K.; Agrawal, B. K.

2007-02-01

An ab initio study of the stability, structural and electronic properties has been made for 49 gallium nitride nanoclusters, GaxNy (x+y = 2-5). Among the various configurations corresponding to a fixed x+y = n value, the configuration possessing the maximum value of binding energy (BE) is named as the most stable structure. The vibrational and optical properties have been investigated only for the most stable structures. A B3LYP-DFT/6-311G(3df) method has been employed to optimize the geometries of the nanoclusters fully. The binding energies (BEs), highest-occupied and lowest-unoccupied molecular orbital (HOMO-LUMO) gaps and the bond lengths have been obtained for all the clusters. We have considered the zero-point energy (ZPE) corrections ignored by the earlier workers. The adiabatic and vertical ionization potentials (IPs) and electron affinities (EAs), charge on atoms, dipole moments, vibrational frequencies, infrared intensities (IR Int.), relative infrared intensities (Rel. IR Int.) and Raman scattering activities have been investigated for the most stable structures. The configurations containing the N atoms in majority are seen to be the most stable structures. The strong N-N bond has an important role in stabilizing the clusters. For clusters containing one Ga atom and all the others as N atoms, the BE increases monotonically with the number of the N atoms. The HOMO-LUMO gap and IP fluctuate with the cluster size n, having larger values for the clusters containing odd number of N atoms. On the other hand, the EA decreases with the cluster size up to n = 3, and shows slow fluctuations thereafter for the larger clusters. In general, the adiabatic IP (EA) is smaller (greater) than the vertical IP (EA) because of the lower energies of the most stable ground state of the cationic (anionic) clusters. The optical absorption spectrum or electron energy loss spectrum (EELS) is unique for every cluster, and may be used to characterize a specific cluster. All the predicted physical quantities are in good agreement with the experimental data wherever available. The growth of these most stable structures should be possible in experiments.

Structural, electronic and vibrational properties of GexCy (x+y=2-5) nanoclusters: A B3LYP-DFT study

NASA Astrophysics Data System (ADS)

Goswami, Sohini; Saha, Sushmita; Yadav, R. K.

2015-11-01

An ab-initio study of the stability, structural and electronic properties has been made for 84 germanium carbide nanoclusters, GexCy (x+y=2-5). The configuration possessing the maximum value of final binding energy (FBE), among the various configurations corresponding to a fixed x+y=n value, is named as the most stable structure. The vibrational and optical properties have been investigated only for the most stable structures. A B3LYP-DFT/6-311G(3df) method has been employed to optimize fully the geometries of the nanoclusters. The binding energies (BE), highest-occupied and lowest-unoccupied molecular orbital (HOMO-LUMO) gaps have been obtained for all the clusters and the bond lengths have been reported for the most stable clusters. We have considered the zero point energy (ZPE) corrections. The adiabatic and vertical ionization potentials (IPs) and electron affinities (EAs), charge on atoms, dipole moments, vibrational frequencies, infrared intensities (IR Int.), relative infrared intensities (Rel. IR Int.) and Raman scattering activities have also been investigated for the most stable structures. The configurations containing the carbon atoms in majority are seen to be the most stable structures. The strong C-C bond has important role in stabilizing the clusters. For the clusters containing one germanium atom and all the other as carbon atoms, the BE increases monotonically with the number of the carbon atoms. The HOMO-LUMO gap, IPs and EAs fluctuates with increase in the number of atoms. The nanoclusters containing even number of carbon atoms have large HOMO-LUMO gaps and IPs, whereas the nanoclusters containing even number of carbon atoms have small EAs. In general, the adiabatic IP (EA) is smaller (greater) than the vertical IP (EA). The optical absorption spectrum or electron energy loss spectrum (EELS) is unique for every cluster, and may be used to characterize a specific cluster. All the predicted physical quantities are in good agreement with the experimental data wherever available. The growth of these most stable structures should be possible in the experiments.

β-armchair antimony nanotube: Structure, stability and electronic properties

NASA Astrophysics Data System (ADS)

Singh, Shilpa; Gupta, Sanjeev K.; Sonvane, Yogesh; Gajjar, P. N.

2018-05-01

In the present work, we have used density functional theory (DFT) to investigate the structure, stability and electronic properties of β-armchair antimony nanotube (ASbNT). We have calculated formation energy and found that β-armchair antimony nanotube (ASbNT) is energetically less stable than β-antimonene. The result shows that β-ASbNT of higher diameter are more stable than nanotubes of lower diameter while electronic band structure shows semiconducting nature of these nanotubes.

Zuckerman's revised alternative five-factor model: validation of the Zuckerman-Kuhlman-Aluja Personality Questionnaire in four French-speaking countries.

PubMed

Rossier, Jérôme; Hansenne, Michel; Baudin, Nicolas; Morizot, Julien

2012-01-01

The aim of this study was to analyze the replicability of Zuckerman's revised Alternative Five-factor model in a French-speaking context by validating the Zuckerman-Kuhlman-Aluja Personality Questionnaire (ZKA-PQ) simultaneously in 4 French-speaking countries. The total sample was made up of 1,497 subjects from Belgium, Canada, France, and Switzerland. The internal consistencies for all countries were generally similar to those found for the normative U.S. and Spanish samples. A factor analysis confirmed that the normative structure replicated well and was stable within this French-speaking context. Moreover, multigroup confirmatory factor analyses have shown that the ZKA-PQ reaches scalar invariance across these 4 countries. Mean scores were slightly different for women and men, with women scoring higher on Neuroticism but lower on Sensation Seeking. Globally, mean score differences across countries were small. Overall, the ZKA-PQ seems an interesting alternative to assess both lower and higher order personality traits for applied or research purposes.

Dynamics in cyanobacterial communities from a relatively stable environment in an urbanised area (ambient springs in Central Poland).

PubMed

Nowicka-Krawczyk, Paulina; Żelazna-Wieczorek, Joanna

2017-02-01

Ambient springs are often cited as an example of an ecosystem with stable environmental conditions. A static biotope fosters the development of constant communities with a stable qualitative and relatively stable quantitative structure. Two years of studying cyanobacteria in different microhabitats of the rheocrenic and limnocrenic ambient springs located in urban areas showed that there is a high degree of cyanobacterial diversity and spatial and seasonal dynamics in communities. Spatial heterogeneity in relation to the type of spring and the type of microhabitat is reflected not only by a change in the quantitative structure (the number of species and their biomass), but also by a change in the composition of species. Seasonal changes depended on the type of spring and the type of microhabitat, where weather conditions influenced the communities by different degrees. Cyanobacterial communities of limnocrenes were more diverse in terms of composition and biomass, but they revealed a low seasonal dynamic in contrast to the communities of rheocrenes. The classification of springs based on their environmental conditions revealed that some springs were similar. The resemblance stemmed from the origin of human impact, which was reflected to a high degree in changes in the natural hydrochemical conditions of the springs. For the purpose of understanding which environmental factors had the greatest influence on cyanobacterial communities, a BIO-ENV procedure was performed. The procedure revealed that of most importance was a group of ions not related to the nature of the spring environment - NH 4 + , NO 2 - , NO 3 - , and PO 4 3- . The presence of these ions in groundwater was a result of direct and indirect human activity in the area of aquifers. The dynamics in communities in the studied springs were accelerated by human impact and weather conditions. Copyright © 2016 Elsevier B.V. All rights reserved.

All-atomic Molecular Dynamic Studies of Human CDK8: Insight into the A-loop, Point Mutations and Binding with Its Partner CycC

PubMed Central

Xu, Wu; Amire-Brahimi, Benjamin; Xie, Xiao-Jun; Huang, Liying; Ji, Jun-Yuan

2014-01-01

The Mediator, a conserved multisubunit protein complex in eukaryotic organisms, regulates gene expression by bridging sequence-specific DNA-binding transcription factors to the general RNA polymerase II machinery. In yeast, Mediator complex is organized in three core modules (head, middle and tail) and a separable ‘CDK8 submodule’ consisting of four subunits including Cyclin-dependent kinase CDK8 (CDK8), Cyclin C (CycC), MED12, and MED13. The 3-D structure of human CDK8-CycC complex has been recently experimentally determined. To take advantage of this structure and the improved theoretical calculation methods, we have performed molecular dynamic simulations to study dynamics of CDK8 and two CDK8 point mutations (D173A and D189N), which have been identified in human cancers, with and without full length of the A-loop as well as the binding between CDK8 and CycC. We found that CDK8 structure gradually loses two helical structures during the 50-ns molecular dynamic simulation, likely due to the presence of the full-length A-loop. In addition, our studies showed the hydrogen bond occupation of the CDK8 A-loop increases during the first 20-ns MD simulation and stays stable during the later 30-ns MD simulation. Four residues in the A-loop of CDK8 have high hydrogen bond occupation, while the rest residues have low or no hydrogen bond occupation. The hydrogen bond dynamic study of the A-loop residues exhibits three types of changes: increasing, decreasing, and stable. Furthermore, the 3-D structures of CDK8 point mutations D173A, D189N, T196A and T196D have been built by molecular modeling and further investigated by 50-ns molecular dynamic simulations. D173A has the highest average potential energy, while T196D has the lowest average potential energy, indicating that T196D is the most stable structure. Finally, we calculated theoretical binding energy of CDK8 and CycC by MM/PBSA and MM/GBSA methods, and the negative values obtained from both methods demonstrate stability of CDK8-CycC complex. Taken together, these analyses will improve our understanding of the exact functions of CDK8 and the interaction with its partner CycC. PMID:24754906

Factor VII assay

MedlinePlus

Stable factor; Proconvertin; Autoprothrombin I ... be caused by an abnormally low level of factor VII. ... Decreased factor VII activity may be related to: Deficiency of factor VII Disorder in which the proteins that control ...

Towards deployable meta-implants.

PubMed

Bobbert, F S L; Janbaz, S; Zadpoor, A A

2018-06-07

Meta-biomaterials exhibit unprecedented or rare combinations of properties not usually found in nature. Such unusual mechanical, mass transport, and biological properties could be used to develop novel categories of orthopedic implants with superior performance, otherwise known as meta-implants. Here, we use bi-stable elements working on the basis of snap-through instability to design deployable meta-implants. Deployable meta-implants are compact in their retracted state, allowing them to be brought to the surgical site with minimum invasiveness. Once in place, they are deployed to take their full-size load-bearing shape. We designed five types of meta-implants by arranging bi-stable elements in such a way to obtain a radially-deployable structure, three types of auxetic structures, and an axially-deployable structure. The intermediate stable conditions ( i.e. multi-stability features), deployment force, and stiffness of the meta-implants were found to be strongly dependent on the geometrical parameters of the bi-stable elements as well as on their arrangement.

Stabilities of ant nests and their adjacent soils

NASA Astrophysics Data System (ADS)

Echezona, B. C.; Igwe, C. A.

2012-10-01

Nests habour ants and termites and protect them from harsh environmental conditions. The structural stabilities of nests were studied to ascertain their relative vulnerability to environmental stresses. Arboreal-ant nests were pried from different trees, while epigeous-termite nests were excavated from soil surface within the sample area. Soils without any visible sign of ant or termite activity were also sampled 6 m away from the nests as control. Laboratory analysis result showed that irrespective of the tree hosts, the aggregate stabilities of the ant nests were lower than those of the ground termite, with nests formed on Cola nitida significantly showing lower aggregate stability (19.7%) than other antnest structures. Clay dispersion ratio, moisture content, water stable aggregate class <0.25mm and sand mass were each negatively correlated with aggregate stability, while water stable aggregate class1.00-0.50 mm gave a positive correlation. Nest structures were dominated more by water stable aggregate class >2.00 mm but path analysis demonstrated that water stable aggregate class <0.25 mm contributed most to the higher aggregate stability of the termite nest than the other nest. Nest aggregates had greater structural stability compared to the control soil. The higher structural stability of termite nests over other nest and soil was considered a better adaptive mechanism against body desiccation.

Ab Initio High Pressure and Temperature Investigation on Cubic PbMoO3 Perovskite

NASA Astrophysics Data System (ADS)

Dar, Sajad Ahmad; Srivastava, Vipul; Sakalle, Umesh Kumar

2017-12-01

A combined high pressure and temperature investigation on recently reported cubic perovskite PbMoO3 have been performed within the most accurate density functional theory (DFT). The structure was found stable in cubic paramagnetic phase. The DFT calculated analytical and experimental lattice constant were found in good agreement. The analytical tolerance factor as well as the elastic properties further verifies the cubic stability for PbMoO3. The spin polarized electronic band structure and density of states presented metallic nature with symmetry in up and down states. The insignificant magnetic moment also confirms the paramagnetic nature for the compound. The high pressure elastic and mechanical study up to 35 GPa reveal the structural stability of the material in this pressure range. The compound was found to establish a ductile nature. The electrical conductivity obtained from the band structure results show a decreasing trend with increasing temperature. The temperature dependence of thermodynamic parameters such as specific heat ( C v), thermal expansion ( α) has also been evaluated.

Influence of encapsulated functional lipids on crystal structure and chemical stability in solid lipid nanoparticles: Towards bioactive-based design of delivery systems.

PubMed

Salminen, Hanna; Gömmel, Christina; Leuenberger, Bruno H; Weiss, Jochen

2016-01-01

We investigated the influence of physicochemical properties of encapsulated functional lipids--vitamin A, β-carotene and ω-3 fish oil--on the structural arrangement of solid lipid nanoparticles (SLN). The relationship between the crystal structure and chemical stability of the incorporated bioactive lipids was evaluated with different emulsifier compositions of a saponin-rich, food-grade Quillaja extract alone or combined with high-melting or low-melting lecithins. The major factors influencing the structural arrangement and chemical stability of functional lipids in solid lipid dispersions were their solubility in the aqueous phase and their crystallization temperature in relation to that of the carrier lipid. The results showed that the stabilization of the α-subcell crystals in the lattice of the carrier lipid is a key parameter for forming stable solid lipid dispersions. This study contributes to a better understanding of SLN as a function of the bioactive lipid. Copyright © 2015 Elsevier Ltd. All rights reserved.

Structural basis for the inhibition of insulin-like growth factors by insulin-like growth factor-binding proteins

PubMed Central

Sitar, Tomasz; Popowicz, Grzegorz M.; Siwanowicz, Igor; Huber, Robert; Holak, Tad A.

2006-01-01

Insulin-like growth factor-binding proteins (IGFBPs) control bioavailability, activity, and distribution of insulin-like growth factor (IGF)1 and -2 through high-affinity IGFBP/IGF complexes. IGF-binding sites are found on N- and C-terminal fragments of IGFBPs, the two conserved domains of IGFBPs. The relative contributions of these domains to IGFBP/IGF complexation has been difficult to analyze, in part, because of the lack of appropriate three-dimensional structures. To analyze the effects of N- and C-terminal domain interactions, we determined several x-ray structures: first, of a ternary complex of N- and C-terminal domain fragments of IGFBP4 and IGF1 and second, of a “hybrid” ternary complex using the C-terminal domain fragment of IGFBP1 instead of IGFBP4. We also solved the binary complex of the N-terminal domains of IGFBP4 and IGF1, again to analyze C- and N-terminal domain interactions by comparison with the ternary complexes. The structures reveal the mechanisms of IGF signaling regulation via IGFBP binding. This finding supports research into the design of IGFBP variants as therapeutic IGF inhibitors for diseases of IGF disregulation. In IGFBP4, residues 1–38 form a rigid disulphide bond ladder-like structure, and the first five N-terminal residues bind to IGF and partially mask IGF residues responsible for the type 1 IGF receptor binding. A high-affinity IGF1-binding site is located in a globular structure between residues 39 and 82. Although the C-terminal domains do not form stable binary complexes with either IGF1 or the N-terminal domain of IGFBP4, in the ternary complex, the C-terminal domain contacts both and contributes to blocking of the IGF1 receptor-binding region of IGF1. PMID:16924115

Chronic ethanol feeding causes depression of mitochondrial elongation factor Tu in the rat liver: implications for the mitochondrial ribosome.

PubMed

Weiser, Brian; Gonye, Gregory; Sykora, Peter; Crumm, Sara; Cahill, Alan

2011-05-01

Chronic ethanol feeding is known to negatively impact hepatic energy metabolism. Previous studies have indicated that the underlying lesion responsible for this may lie at the level of the mitoribosome. The aim of this study was to characterize the structure of the hepatic mitoribosome in alcoholic male rats and their isocalorically paired controls. Our experiments revealed that chronic ethanol feeding resulted in a significant depletion of both structural (death-associated protein 3) and functional [elongation factor thermo unstable (EF-Tu)] mitoribosomal proteins. In addition, significant increases were found in nucleotide elongation factor thermo stable (EF-Ts) and structural mitochondrial ribosomal protein L12 (MRPL12). The increase in MRPL12 was found to correlate with an increase in the levels of the 39S large mitoribosomal subunit. These changes were accompanied by decreased levels of nuclear- and mitochondrially encoded respiratory subunits, decreased amounts of intact respiratory complexes, decreased hepatic ATP levels, and depressed mitochondrial translation. Mathematical modeling of ethanol-mediated changes in EF-Tu and EF-Ts using prederived kinetic data predicted that the ethanol-mediated decrease in EF-Tu levels could completely account for the impaired mitochondrial protein synthesis. In conclusion, chronic ethanol feeding results in a depletion of mitochondrial EF-Tu levels within the liver that is mathematically predicted to be responsible for the impaired mitochondrial protein synthesis seen in alcoholic animals.

High-Throughput Screening of Vascular Endothelium-Destructive or Protective Microenvironments: Cooperative Actions of Extracellular Matrix Composition, Stiffness, and Structure.

PubMed

Ding, Yonghui; Floren, Michael; Tan, Wei

2017-06-01

Pathological modification of the subendothelial extracellular matrix (ECM) has closely been associated with endothelial activation and subsequent cardiovascular disease progression. To understand regulatory mechanisms of these matrix modifications, the majority of previous efforts have focused on the modulation of either chemical composition or matrix stiffness on 2D smooth surfaces without simultaneously probing their cooperative effects on endothelium function on in vivo like 3D fibrous matrices. To this end, a high-throughput, combinatorial microarray platform on 2D and 3D hydrogel settings to resemble the compositions, stiffness, and structure of healthy and diseased subendothelial ECM has been established, and further their respective and combined effects on endothelial attachment, proliferation, inflammation, and junctional integrity have been investigated. For the first time, the results demonstrate that 3D fibrous structure resembling native ECM is a critical endothelium-protective microenvironmental factor by maintaining the stable, quiescent endothelium with strong resistance to proinflammatory stimuli. It is also revealed that matrix stiffening, in concert with chemical compositions resembling diseased ECM, particularly collagen III, could aggravate activation of nuclear factor kappa B, disruption of endothelium integrity, and susceptibility to proinflammatory stimuli. This study elucidates cooperative effects of various microenvironmental factors on endothelial activation and sheds light on new in vitro model for cardiovascular diseases. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The cluster Ir4 and its interaction with a hydrogen impurity. A density functional study.

PubMed

Bussai, Chuenchit; Krüger, Sven; Vayssilov, Georgi N; Rösch, Notker

2005-07-07

To contribute to the understanding of how iridium particles act as catalysts for hydrogenation and dehydrogenation of hydrocarbons, we have determined structures and binding energies of various isomers of Ir(4) as well as HIr(4) on the basis of relativistic density functional theory. The most stable isomer of Ir(4) showed a square planar structure with eight unpaired electrons. The tetrahedral structure, experimentally suggested for supported species, was calculated 49 kJ mol(-1) less stable. Hydrogen coordinates preferentially to a single Ir center of the planar cluster with a binding energy of up to 88 kJ mol(-1) with respect to the atom in the H(2) molecule. Terminal interaction of hydrogen with an Ir(4) tetrahedron causes the cluster to open to a butterfly structure. We calculated terminal binding of hydrogen at different Ir(4) isomers to be more stable than bridge coordination, at variance with earlier studies.

Real-time dynamics of neutrophil clustering in response to phototoxicity-induced cell death and tissue damage in mouse ear dermis.

PubMed

Park, Sang A; Choe, Young Ho; Park, Eunji; Hyun, Young-Min

2018-05-22

Neutrophils are highly motile innate immune cells; they actively migrate in response to inflammatory signals. Using two-photon intravital microscopy, we discovered that neutrophils form stable clusters upon phototoxicity at a certain threshold. Without significant damage to the collagen structure of mouse dermis, neutrophils aggregated together with nearby neutrophils. Surprisingly, this in situ neutrophil clustering resulted in rigorous changes of migratory direction. The density of residing neutrophils was also a critical factor affecting clustering. Additionally, we found that the triggering point of neutrophil aggregation was correlated with the structure of the extracellular matrix in the ear dermis, where autofluorescence was strongly observed. This swarming behavior of neutrophils may reflect an unknown communication mechanism of neutrophils during migration under sterile injury.

Linear stable unity-feedback system - Necessary and sufficient conditions for stability under nonlinear plant perturbations

NASA Technical Reports Server (NTRS)

Desoer, C. A.; Kabuli, M. G.

1989-01-01

The authors consider a linear (not necessarily time-invariant) stable unity-feedback system, where the plant and the compensator have normalized right-coprime factorizations. They study two cases of nonlinear plant perturbations (additive and feedback), with four subcases resulting from: (1) allowing exogenous input to Delta P or not; 2) allowing the observation of the output of Delta P or not. The plant perturbation Delta P is not required to be stable. Using the factorization approach, the authors obtain necessary and sufficient conditions for all cases in terms of two pairs of nonlinear pseudostate maps. Simple physical considerations explain the form of these necessary and sufficient conditions. Finally, the authors obtain the characterization of all perturbations Delta P for which the perturbed system remains stable.

Stable vortex-bright-soliton structures in two-component Bose-Einstein condensates.

PubMed

Law, K J H; Kevrekidis, P G; Tuckerman, Laurette S

2010-10-15

We report the numerical realization of robust two-component structures in 2D and 3D Bose-Einstein condensates with nontrivial topological charge in one component. We identify a stable symbiotic state in which a higher-dimensional bright soliton exists even in a homogeneous setting with defocusing interactions, due to the effective potential created by a stable vortex in the other component. The resulting vortex-bright-solitons, generalizations of the recently experimentally observed dark-bright solitons, are found to be very robust both in the homogeneous medium and in the presence of external confinement.

Graphitic nanofilms of zinc-blende materials: ab initio calculations

NASA Astrophysics Data System (ADS)

Hu, San-Lue; Zhao, Li; Li, Yan-Li

2017-12-01

Ab initio calculations on ultra-thin nanofilms of 25 kinds of zinc-blende semiconductors demonstrate their stable geometry structures growth along (1 1 1) surface. Our results show that the (1 1 1) surfaces of 9 kinds of zinc-blende semiconductors can transform into a stable graphitelike structure within a certain thickness. The tensile strain effect on the thickness of graphitic films is not obvious. The band gaps of stable graphitic films can be tuned over a wide range by epitaxial tensile strain, which is important for applications in microelectronic devices, solar cells and light-emitting diodes.

Structure-based discovery of NANOG variant with enhanced properties to promote self-renewal and reprogramming of pluripotent stem cells

DOE PAGES

Hayashi, Yohei; Caboni, Laura; Das, Debanu; ...

2015-03-30

NANOG (from Irish mythology Tír na nÓg) transcription factor plays a central role in maintaining pluripotency, cooperating with OCT4 (also known as POU5F1 or OCT3/4), SOX2, and other pluripotency factors. Although the physiological roles of the NANOG protein have been extensively explored, biochemical and biophysical properties in relation to its structural analysis are poorly understood. Here we determined the crystal structure of the human NANOG homeodomain (hNANOG HD) bound to an OCT4 promoter DNA, which revealed amino acid residues involved in DNA recognition that are likely to be functionally important. We generated a series of hNANOG HD alanine substitution mutantsmore » based on the protein–DNA interaction and evolutionary conservation and determined their biological activities. Some mutant proteins were less stable, resulting in loss or decreased affinity for DNA binding. Overexpression of the orthologous mouse NANOG (mNANOG) mutants failed to maintain self-renewal of mouse embryonic stem cells without leukemia inhibitory factor. These results suggest that these residues are critical for NANOG transcriptional activity. Interestingly, one mutant, hNANOG L122A, conversely enhanced protein stability and DNA-binding affinity. The mNANOG L122A, when overexpressed in mouse embryonic stem cells, maintained their expression of self-renewal markers even when retinoic acid was added to forcibly drive differentiation. When overexpressed in epiblast stem cells or human induced pluripotent stem cells, the L122A mutants enhanced reprogramming into ground-state pluripotency. These findings indicate that structural and biophysical information on key transcriptional factors provides insights into the manipulation of stem cell behaviors and a framework for rational protein engineering.« less

Structure-based discovery of NANOG variant with enhanced properties to promote self-renewal and reprogramming of pluripotent stem cells

PubMed Central

Hayashi, Yohei; Caboni, Laura; Das, Debanu; Yumoto, Fumiaki; Clayton, Thomas; Deller, Marc C.; Nguyen, Phuong; Farr, Carol L.; Chiu, Hsiu-Ju; Miller, Mitchell D.; Elsliger, Marc-André; Deacon, Ashley M.; Godzik, Adam; Lesley, Scott A.; Tomoda, Kiichiro; Conklin, Bruce R.; Wilson, Ian A.; Yamanaka, Shinya; Fletterick, Robert J.

2015-01-01

NANOG (from Irish mythology Tír na nÓg) transcription factor plays a central role in maintaining pluripotency, cooperating with OCT4 (also known as POU5F1 or OCT3/4), SOX2, and other pluripotency factors. Although the physiological roles of the NANOG protein have been extensively explored, biochemical and biophysical properties in relation to its structural analysis are poorly understood. Here we determined the crystal structure of the human NANOG homeodomain (hNANOG HD) bound to an OCT4 promoter DNA, which revealed amino acid residues involved in DNA recognition that are likely to be functionally important. We generated a series of hNANOG HD alanine substitution mutants based on the protein–DNA interaction and evolutionary conservation and determined their biological activities. Some mutant proteins were less stable, resulting in loss or decreased affinity for DNA binding. Overexpression of the orthologous mouse NANOG (mNANOG) mutants failed to maintain self-renewal of mouse embryonic stem cells without leukemia inhibitory factor. These results suggest that these residues are critical for NANOG transcriptional activity. Interestingly, one mutant, hNANOG L122A, conversely enhanced protein stability and DNA-binding affinity. The mNANOG L122A, when overexpressed in mouse embryonic stem cells, maintained their expression of self-renewal markers even when retinoic acid was added to forcibly drive differentiation. When overexpressed in epiblast stem cells or human induced pluripotent stem cells, the L122A mutants enhanced reprogramming into ground-state pluripotency. These findings demonstrate that structural and biophysical information on key transcriptional factors provides insights into the manipulation of stem cell behaviors and a framework for rational protein engineering. PMID:25825768

Structure-based discovery of NANOG variant with enhanced properties to promote self-renewal and reprogramming of pluripotent stem cells

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

Hayashi, Yohei; Caboni, Laura; Das, Debanu

NANOG (from Irish mythology Tír na nÓg) transcription factor plays a central role in maintaining pluripotency, cooperating with OCT4 (also known as POU5F1 or OCT3/4), SOX2, and other pluripotency factors. Although the physiological roles of the NANOG protein have been extensively explored, biochemical and biophysical properties in relation to its structural analysis are poorly understood. Here we determined the crystal structure of the human NANOG homeodomain (hNANOG HD) bound to an OCT4 promoter DNA, which revealed amino acid residues involved in DNA recognition that are likely to be functionally important. We generated a series of hNANOG HD alanine substitution mutantsmore » based on the protein–DNA interaction and evolutionary conservation and determined their biological activities. Some mutant proteins were less stable, resulting in loss or decreased affinity for DNA binding. Overexpression of the orthologous mouse NANOG (mNANOG) mutants failed to maintain self-renewal of mouse embryonic stem cells without leukemia inhibitory factor. These results suggest that these residues are critical for NANOG transcriptional activity. Interestingly, one mutant, hNANOG L122A, conversely enhanced protein stability and DNA-binding affinity. The mNANOG L122A, when overexpressed in mouse embryonic stem cells, maintained their expression of self-renewal markers even when retinoic acid was added to forcibly drive differentiation. When overexpressed in epiblast stem cells or human induced pluripotent stem cells, the L122A mutants enhanced reprogramming into ground-state pluripotency. These findings indicate that structural and biophysical information on key transcriptional factors provides insights into the manipulation of stem cell behaviors and a framework for rational protein engineering.« less

State of the Art: Blood Biomarkers for Risk Stratification in Patients with Stable Ischemic Heart Disease.

PubMed

Omland, Torbjørn; White, Harvey D

2017-01-01

Multiple circulating biomarkers have been associated with the incidence of cardiovascular events and proposed as potential tools for risk stratification in stable ischemic heart disease (IHD), yet current guidelines do not make any firm recommendations concerning the use of biomarkers for risk stratification in this setting. This state-of-the-art review provides an overview of biomarkers for risk stratification in stable IHD. Circulating biomarkers associated with the risk of cardiovascular events in patients with stable IHD reflect different pathophysiological processes, including myocardial injury, myocardial stress and remodeling, metabolic status, vascular inflammation, and oxidative stress. Compared to the primary prevention setting, biomarkers reflecting end-organ damage and future risk of heart failure development and cardiovascular death may play more important roles in the stable IHD setting. Accordingly, biomarkers that reflect chronic, low-grade myocardial injury, and stress, i.e., high-sensitivity cardiac troponins and natriuretic peptides, provide graded and incremental prognostic information to conventional risk markers. In contrast, in stable IHD patients the prognostic value of traditional metabolic biomarkers, including serum lipids, is limited. Among several novel biomarkers, growth-differentiation factor-15 may provide the most robust prognostic information, whereas most inflammatory markers provide limited incremental prognostic information to risk factor models that include conventional risk factors, natriuretic peptides, and high-sensitivity troponins. Circulating biomarkers hold promise as useful tools for risk stratification in stable IHD, but their future incorporation into clinically useful risk scores will depend on prospective, rigorously performed clinical trials that document enhanced risk prediction. © 2016 American Association for Clinical Chemistry.

100-mW high-power three-section tunable distributed Bragg reflector laser diodes with a real refractive-index-guided self-aligned structure

NASA Astrophysics Data System (ADS)

Takayama, Toru; Mochida, Atsunori; Orita, Kenji; Tamura, Satoshi; Ohnishi, Toshikazu; Yuri, Masaaki; Shimizu, Hirokazu

2002-05-01

High-power (>100mW) 820 nm-band distributed Bragg reflector (DBR) laser diodes (LDs) with stable fundamental transverse mode operation and continuous wavelength tuning characteristics have been developed. To obtain high-power LDs with a stable fundamental transverse mode in 820 nm wavelength range, an AlGaAs narrow stripe (2.0 micrometers ) real refractive-index-guided self-aligned (RISA) structure is utilized. In the RISA structure, the index step between inside and outside the stripe region ((Delta) n) can be precisely controlled in the order of 10-3). To maintain a stable fundamental transverse mode up to an output power over 100 mW, (Delta) n is designed to be 4x10-3. Higher-order transverse modes are effectively suppressed by a narrow stripe geometry. Further, to achieve continuous wavelength tuning capability, the three-section LD structure, which consists of the active (700micrometers ), phase control (300micrometers ), and DBR(500micrometers ) sections, is incorporated. Our DBR LDs show a maximum output power over 200mW with a stable fundamental transverse mode, and wavelength tuning characteristics ((Delta) (lambda) ~2nm) under 100 mW CW operation.

Structure, stability, and cluster-cage interactions in nitride clusterfullerenes M3N@C2n (M = Sc, Y; 2n = 68-98): a density functional theory study.

PubMed

Popov, Alexey A; Dunsch, Lothar

2007-09-26

Extensive semiempirical calculations of the hexaanions of IPR (isolated pentagon rule) and non-IPR isomers of C(68)-C(88) and IPR isomers of C(90)-C(98) followed by DFT calculations of the lowest energy structures were performed to find the carbon cages that can provide the most stable isomers of M(3)N@C(2n) clusterfullerenes (M = Sc, Y) with Y as a model for rare earth ions. DFT calculations of isomers of M(3)N@C(2n) (M = Sc, Y; 2n = 68-98) based on the most stable C(2n)(6-) cages were also performed. The lowest energy isomers found by this methodology for Sc(3)N@C(68), Sc(3)N@C(78), Sc(3)N@C(80), Y(3)N@C(78), Y(3)N@C(80), Y(3)N@C(84), Y(3)N@C(86), and Y(3)N@C(88) are those that have been shown to exist by single-crystal X-ray studies as Sc(3)N@C(2n) (2n = 68, 78, 80), Dy(3)N@C(80), and Tb(3)N@C(2n) (2n = 80, 84, 86, 88) clusterfullerenes. Reassignment of the carbon cage of Sc(2)@C(76) to the non-IPR Cs: 17490 isomer is also proposed. The stability of nitride clusterfullerenes was found to correlate well with the stability of the empty 6-fold charged cages. However, the dimensions of the cage in terms of its ability to encapsulate M(3)N clusters were also found to be an important factor, especially for the medium size cages and the large Y(3)N cluster. In some cases the most stable structures are based on the different cage isomers for Sc(3)N and Y(3)N clusters. Up to the cage size of C(84), non-IPR isomers of C(2n)(6-) and M(3)N@C(2n) were found to compete with or to be even more stable than IPR isomers. However, the number of adjacent pentagon pairs in the most stable non-IPR isomers decreases as cage size increases: the most stable M(3)N@C(2n) isomers have three such pairs for 2n = 68-72, two pairs for n = 74-80, and only one pair for n = 82, 84. For C(86) and C(88) the lowest energy IPR isomers are much more stable than any non-IPR isomer. The trends in the stability of the fullerene isomers and the cluster-cage binding energies are discussed, and general rules for stability of clusterfullerenes are established. Finally, the high yield of M(3)N@C(80) (Ih) clusterfullerenes for any metal is explained by the exceptional stability of the C(80)(6-) (Ih: 31924) cage, rationalized by the optimum distribution of the pentagons leading to the minimization of the steric strain, and structural similarities of C(80) (Ih: 31924) with the lowest energy non-IPR isomers of C(760(6-), C(78)(6-), C(82)(6-), and C(84)(6-) pointed out.

Population structure of the stable fly, Stomoxys calcitrans (L.) (Diptera: Muscidae) assessed on a global scale using Amplified Fragment Length Polymorphism

USDA-ARS?s Scientific Manuscript database

The stable fly, Stomoxys calcitrans (L.) (Diptera: Muscidae), is a major pest of livestock in the United States and worldwide. To assess the genetic variability in geographically distant stable flies, samples were obtained from four biogeographical regions: Nearctic, Neotropical, Palearctic, and Aus...

Structures of undecagold clusters: Ligand effect

NASA Astrophysics Data System (ADS)

Spivey, Kasi; Williams, Joseph I.; Wang, Lichang

2006-12-01

The most stable structure of undecagold, or Au 11, clusters was predicted from our DFT calculations to be planar [L. Xiao, L. Wang, Chem. Phys. Lett. 392 (2004) 452; L. Xiao, B. Tollberg, X. Hu, L. Wang, J. Chem. Phys. 124 (2005) 114309.]. The structures of ligand protected undecagold clusters were shown to be three-dimensional experimentally. In this work, we used DFT calculations to study the ligand effect on the structures of Au 11 clusters. Our results show that the most stable structure of Au 11 is in fact three-dimensional when SCH 3 ligands are attached. This indicates that the structures of small gold clusters are altered substantially in the presence of ligands.

Coulomb double helical structure

NASA Astrophysics Data System (ADS)

Kamimura, Tetsuo; Ishihara, Osamu

2012-01-01

Structures of Coulomb clusters formed by dust particles in a plasma are studied by numerical simulation. Our study reveals the presence of various types of self-organized structures of a cluster confined in a prolate spheroidal electrostatic potential. The stable configurations depend on a prolateness parameter for the confining potential as well as on the number of dust particles in a cluster. One-dimensional string, two-dimensional zigzag structure and three-dimensional double helical structure are found as a result of the transition controlled by the prolateness parameter. The formation of stable double helical structures resulted from the transition associated with the instability of angular perturbations on double strings. Analytical perturbation study supports the findings of numerical simulations.

Tracing Carbon Flow from Primary Production to a Gulf Coast Salt Marsh Consumer, the Seaside Sparrow (Ammodramus maritimus)

NASA Astrophysics Data System (ADS)

Johnson, J. J.; Polito, M. J.; Olin, J.

2016-02-01

Determining the relative contributions of primary producers to salt marsh food webs is fundamental to understanding how these systems are structured. Biomarkers such as bulk carbon isotopes (13C/12C) and fatty acids have become popular tracers of trophic dynamics, based on the principle that the composition of biomarkers in consumer tissues is a reflection of the composition of these same biomarkers in a consumer's diet. However, the use of bulk stable isotope and fatty acid analyses to assess carbon flow in food webs is often hampered by confounding factors such as isotopic fractionation and fatty acid modifications that can occur between trophic levels. In contrast, compound-specific stable isotope analysis of amino acids may offer a more precise tracking of carbon flow through complex food webs. This is because the isotopic values of essential amino acids in consumer tissues are assimilated largely unchanged from their primary sources at the base of the food web. The aim of this study was to test the consistency of three different methods (bulk carbon stable isotope, fatty acid and compound-specific stable isotope analyses) while examining the carbon source pool underlying the diet of a common marsh consumer, the seaside sparrow (A. maritimus). This comparison allows us to gain a better idea of the relative merits of these analytical methods and contribute to a clearer model of overall trophic dynamics in a salt marsh food web.

Seeking to Improve Low Energy Neutral Atom Detection in Space

NASA Technical Reports Server (NTRS)

Shappirio, M.; Coplan, M.; Chornay, D.; Collier, M.; Herrero, F.; Ogilvie, K.; Williams, E.

2007-01-01

The detection of energetic neutral atoms allows for the remote examination of the interactions between plasmas and neutral populations in space. Before these neutral atoms can be measured, they must first be converted to ions. For the low energy end of this spectrum, interaction with a conversion surface is often the most efficient method to convert neutrals into ions. It is generally thought that the most efficient surfaces are low work functions materials. However, by their very nature, these surfaces are highly reactive and unstable, and therefore are not suitable for space missions where conditions cannot be controlled as they are in a laboratory. We therefore are looking to optimize a stable surface for conversion efficiency. Conversion efficiency can be increased either by changing the incident angle of the neutral particles to be grazing incidence and using stable surfaces with high conversion efficiencies. We have examined how to increase the angle of incidence from -80 degrees to -89 degrees, while maintaining or improving the total active conversion surface area without increasing the overall volume of the instrument. We are developing a method to micro-machine silicon, which will reduce the volume to surface area ratio by a factor of 60. We have also examined the material properties that affect the conversion efficiency of the surface for stable surfaces. Some of the parameters we have examined are work function, smoothness, and bond structure. We find that for stable surfaces, the most important property is the smoothness of the surface.

IsoWeb: A Bayesian Isotope Mixing Model for Diet Analysis of the Whole Food Web

PubMed Central

Kadoya, Taku; Osada, Yutaka; Takimoto, Gaku

2012-01-01

Quantitative description of food webs provides fundamental information for the understanding of population, community, and ecosystem dynamics. Recently, stable isotope mixing models have been widely used to quantify dietary proportions of different food resources to a focal consumer. Here we propose a novel mixing model (IsoWeb) that estimates diet proportions of all consumers in a food web based on stable isotope information. IsoWeb requires a topological description of a food web, and stable isotope signatures of all consumers and resources in the web. A merit of IsoWeb is that it takes into account variation in trophic enrichment factors among different consumer-resource links. Sensitivity analysis using realistic hypothetical food webs suggests that IsoWeb is applicable to a wide variety of food webs differing in the number of species, connectance, sample size, and data variability. Sensitivity analysis based on real topological webs showed that IsoWeb can allow for a certain level of topological uncertainty in target food webs, including erroneously assuming false links, omission of existent links and species, and trophic aggregation into trophospecies. Moreover, using an illustrative application to a real food web, we demonstrated that IsoWeb can compare the plausibility of different candidate topologies for a focal web. These results suggest that IsoWeb provides a powerful tool to analyze food-web structure from stable isotope data. We provide R and BUGS codes to aid efficient applications of IsoWeb. PMID:22848427

Synthetic Strategies for Engineering Intravenous Hemostats

PubMed Central

Chan, Leslie W.-G.; White, Nathan J.; Pun, Suzie H.

2015-01-01

While there are currently many well-established topical hemostatic agents for field administration, there are still limited tools to staunch bleeding at less accessible injury sites. Current clinical methods of restoring hemostasis after large volume blood loss include platelet and clotting factor transfusion, which have respective drawbacks of short shelf-life and risk of viral transmission. Therefore, synthetic hemostatic agents that can be delivered intravenously and encourage stable clot formation after localizing to sites of vascular injury are particularly appealing. In the past three decades, platelet substitutes have been prepared using drug delivery vehicles such as liposomes and PLGA nanoparticles that have been modified to mimic platelet properties. Additionally, structural considerations such as particle size, shape, and flexibility have been addressed in a number of reports. Since platelets are the first responders after vascular injury, platelet substitutes represent an important class of intravenous hemostats under development. More recently, materials affecting fibrin formation have been introduced to induce faster or more stable blood clot formation through fibrin crosslinking. Fibrin represents a major structural component in the final blood clot, and a fibrin-based hemostatic mechanism acting downstream of initial platelet plug formation may be a safer alternative to platelets to avoid undesired thrombotic activity. This review explores intravenous hemostats under development and strategies to optimize their clotting activity. PMID:25803791

Effects of HO-/MeO-PBDEs on androgen receptor: in vitro investigation and helix 12-involved MD simulation.

PubMed

Wang, Xiaoxiang; Yang, Huaiyu; Hu, Xinxin; Zhang, Xiaowei; Zhang, Qiansen; Jiang, Hualiang; Shi, Wei; Yu, Hongxia

2013-10-15

Hydroxylated and methoxylated polybrominated diphenyl ethers (HO-/MeO-PBDEs) have received increasing attention for their potential endocrine disrupting activities and widely environmental distribution. However, little information is available for the anti-androgenic activities, and the molecular mechanism of interactions with androgen receptor (AR) is not fully understood. In the present study, cell line assay and computational simulation were integrated to systematically explore the molecular mechanism of interactions between chemicals and AR. The metabolites with similar molecular structures exhibited different anti-androgenic activity while none of them showed androgenic activity. According to the multisystem molecular dynamics simulation, minute differences in the structure of ligands induced dramatic different conformational transition of AR-ligand binding domain (LBD). The Helix12 (H12) component of active ligands occupied AR-LBD could become stable, but this component continued to fluctuate in inactive ligands occupied AR-LBD. Settling time and reposition of H12 obtained in dynamics process are important factors governing anti-androgenic activities. The related settling times were characteristic of anti-androgenic potencies of the tested chemicals. Overall, in our study, the stable reposition of H12 is characterized as a computational mark for identifying AR antagonists from PBDE metabolites, or even other various environmental pollutants.

Transformation of alpha-tocopherol (vitamin E) and related chromanol model compounds into their phenoxonium ions by chemical oxidation with the nitrosonium cation.

PubMed

Lee, Stephen B; Lin, Ching Yeh; Gill, Peter M W; Webster, Richard D

2005-12-09

[reaction: see text] Alpha-tocopherol (alpha-TOH), the main oil component making up vitamin E, and its nonnatural solid 6-hydroxy-2,2,5,7,8-pentamethylchroman and 6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid structurally related analogues were oxidized quantitatively with 2 mol equiv of NO+ SbF6(-) in CH3CN at 233 K to form phenoxonium cations (alpha-TO+ SbF6(-)) in a chemically reversible two-electron/one-proton process. Solution-phase infrared spectroscopy, 1H and 13C NMR spectroscopy, and corresponding theoretical calculations of the spectroscopic data using density-based and wave-function-based models support the identity of the remarkably stable phenoxonium cations. The presence of an oxygen atom in the para position to the hydroxyl group and the chromanol ring structure appear to be important factors in stabilization of the phenoxonium ions, which raises the interesting possibility that the cations play a crucial role in the mode of action of vitamin E in biological systems. Although the phenoxonium cations are reactive toward nucleophiles such as water, they may be moderately stable in the hydrophobic (lipophilic) environment where vitamin E is known to occur naturally.

Borehole instability analysis for IODP Site C0002 of the NanTroSEIZE Project, Nankai Trough subduction zone

NASA Astrophysics Data System (ADS)

Wu, H.; Kido, Y. N.; Kinoshita, M.; Saito, S.

2013-12-01

Wellbore instability is a major challenge for the engineer evaluating borehole and formation conditions. Instability is especially important to understand in areas with high stress variations, significant structure anisotropy, or pre-existing fracture systems. Borehole (in)stability is influenced by rock strength, structural properties, and near-field principal stresses. During drilling, the borehole conditions also impact borehole integrity. Factors that we can measure in the borehole during with logging while drilling (LWD) to understand these conditions include mud weight, mud loss, ROP (Rate of Penetration), RPM (Rotation Per Minute), WOB (Weight on Bit), and TORQ (Power swivel torque value). We conducted borehole instability analysis for Site C0002 of the Nankai Trough transect based on riser and riserless drilling during IODP Expedition 338. The borehole shape, determined from LWD resistivity images, indicates that most of drilling occurred in stable environments, however, in a few instances the bottom hole assembly became stuck. We used our stress profile model to evaluate the mud weight required to drill a stable borehole for the estimated rock strength and physical properties. Based on our analysis, we interpret that borehole instability during IODP Expedition 338 may have been caused by weak bedding plane and fluid overpressure state. Future work with this model will investigate the roles of these conditions.

Designer bFGF-incorporated d-form self-assembly peptide nanofiber scaffolds to promote bone repair.

PubMed

He, Bin; Ou, Yunsheng; Chen, Shuo; Zhao, Weikang; Zhou, Ao; Zhao, Jinqiu; Li, Hong; Jiang, Dianming; Zhu, Yong

2017-05-01

d-Form and l-form peptide nanofiber scaffolds can spontaneously form stable β-sheet secondary structures and nanofiber hydrogel scaffolds, and hold some promise in hemostasis and wound healing. We report here on the synthetic self-assembling peptide d-RADA16 and l-RADA16 are both found to produce stable β-sheet secondary structure and nanofiber hydrogel scaffolds based on circular dichroism (CD) spectroscopy, transmission electron microscopy (TEM) and rheology analysis etc. d-RADA16 hydrogel and l-RADA16 hydrogel can enhance obvious bone repair in femoral condyle defects of the Sprague-Dawley (SD) rat model compared to PBS treatment. Based on micro-computed tomography (CT), it was revealed that d-RADA16 hydrogel and l-RADA16 hydrogel were capable to obtain the extensive bone healing. Histological evaluation also found that these two hydrogels facilitate the presence of more mature bone tissue within the femoral condyle defects. Additionally, d-RADA16 hydrogel showed some potential in storing and releasing basic-fibroblast growth factor (bFGF) which was able to further promote bone regeneration based on micro-CT analysis. These results indicate that d-form peptide nanofiber hydrogel have some special capacity for bone repair. Copyright © 2016 Elsevier B.V. All rights reserved.

A serendipitous survey of prediction algorithms for amyloidogenicity

PubMed Central

Roland, Bartholomew P.; Kodali, Ravindra; Mishra, Rakesh; Wetzel, Ronald

2014-01-01

SUMMARY The 17- amino acid N-terminal segment of the Huntingtin protein, httNT, grows into stable α-helix rich oligomeric aggregates when incubated under physiological conditions. We examined 15 scrambled sequence versions of an httNT peptide for their stabilities against aggregation in aqueous solution at low micromolar concentration and physiological conditions. Surprisingly, given their derivation from a sequence that readily assembles into highly stable α-helical aggregates that fail to convert into β-structure, we found that three of these scrambled peptides rapidly grow into amyloid-like fibrils, while two others also develop amyloid somewhat more slowly. The other 10 scrambled peptides do not detectibly form any aggregates after 100 hrs incubation under these conditions. We then analyzed these sequences using four previously described algorithms for predicting the tendencies of peptides to grow into amyloid or other β-aggregates. We found that these algorithms – Zyggregator, Tango, Waltz and Zipper – varied greatly in the number of sequences predicted to be amyloidogenic and in their abilities to correctly identify the amyloid forming members of scrambled peptide collection. The results are discussed in the context of a review of the sequence and structural factors currently thought to be important in determining amyloid formation kinetics and thermodynamics. PMID:23893755

Song copying by humpback whales: themes and variations.

PubMed

Mercado, Eduardo; Herman, Louis M; Pack, Adam A

2005-04-01

Male humpback whales (Megaptera novaeangliae) produce long, structured sequences of sound underwater, commonly called "songs." Humpbacks progressively modify their songs over time in ways that suggest that individuals are copying song elements that they hear being used by other singers. Little is known about the factors that determine how whales learn from their auditory experiences. Song learning in birds is better understood and appears to be constrained by stable core attributes such as species-specific sound repertoires and song syntax. To clarify whether similar constraints exist for song learning by humpbacks, we analyzed changes over 14 years in the sounds used by humpback whales singing in Hawaiian waters. We found that although the properties of individual sounds within songs are quite variable over time, the overall distribution of certain acoustic features within the repertoire appears to be stable. In particular, our findings suggest that species-specific constraints on temporal features of song sounds determine song form, whereas spectral variability allows whales to flexibly adapt song elements.

Particulate Coacervation of Associative Polymer Brushes-Grafted Nanoparticles To Produce Structurally Stable Pickering Emulsions.

PubMed

Yang, Taeseung; Choi, Sang Koo; Park, Daehwan; Lee, Yea Ram; Chung, Chan Bok; Kim, Jin Woong

2016-12-20

This study introduces a new type of associative nanoparticle (ANP) that provides controlled chain-to-chain attraction with an associative polymer rheology modifier (APRM) to produce highly stable Pickering emulsions. The ANPs were synthesized by grafting hydrophobically modified hygroscopic zwitterionic poly(2-methacryloyloxyethyl phosphorylcholine-co-stearyl methacrylate) brushes onto 20 nm sized silica NPs via surface-mediated living radical polymerization. The ANP-stabilized Pickering emulsions show significant viscosity enhancement in the presence of the APRM. This indicates that the ANPs act as particulate concentration agents at the interface owing to their hydrophobic association with the APRM in the aqueous phase, which leads to the generation of an ANP-mediated complex colloidal film. Consequently, the described ANP-reinforced Pickering emulsion system exhibits improved resistance to pH and salinity changes. This coacervation approach is advantageous because the complex colloidal layer at the interface provides the emulsion drops with a mechanically robust barrier, thus guaranteeing the improved Pickering emulsion stability against harsh environmental factors.

Experimental viscous fingering in a tapered radial Hele-Shaw cell

NASA Astrophysics Data System (ADS)

Bongrand, Gregoire; Tsai, Peichun Amy; Complex Fludis Group Team

2017-11-01

The fluid-fluid displacement in porous media is a common process that finds direct applications in various fields, such as enhanced oil recovery and geological CO2 sequestration. In this work, we experimentally investigate the influence of converging cells on viscous fingering instabilities using a radially-tapered cell. For air displacing oil, in contrast to the classical Saffman-Taylor fingering, our results show that a converging gradient in a radial propagation can provide a stabilizing effect and hinder fingering. For a fixed gap gradient and thickness, with increasing injection rates we find a stable displacement under small flow rates, whereas unstable fingering occurs above a certain threshold. We further investigate this critical flow rate delineating the stable and unstable regimes for different gap gradients. These results reveal that the displacement efficiency not only depends on the fluid properties but also on the interfacial velocity and channel structure. The latter factors provide a useful and convenient control to either trigger or inhibit fingering instability. NSERC Discovery, Accelerator, and CRC programs.

Recent Scientific Evidence and Technical Developments in Cardiovascular Computed Tomography.

PubMed

Marcus, Roy; Ruff, Christer; Burgstahler, Christof; Notohamiprodjo, Mike; Nikolaou, Konstantin; Geisler, Tobias; Schroeder, Stephen; Bamberg, Fabian

2016-05-01

In recent years, coronary computed tomography angiography has become an increasingly safe and noninvasive modality for the evaluation of the anatomical structure of the coronary artery tree with diagnostic benefits especially in patients with a low-to-intermediate pretest probability of disease. Currently, increasing evidence from large randomized diagnostic trials is accumulating on the diagnostic impact of computed tomography angiography for the management of patients with acute and stable chest pain syndrome. At the same time, technical advances have substantially reduced adverse effects and limiting factors, such as radiation exposure, the amount of iodinated contrast agent, and scanning time, rendering the technique appropriate for broader clinical applications. In this work, we review the latest developments in computed tomography technology and describe the scientific evidence on the use of cardiac computed tomography angiography to evaluate patients with acute and stable chest pain syndrome. Copyright © 2016 Sociedad Española de Cardiología. Published by Elsevier España, S.L.U. All rights reserved.

Evolutionary Dynamics on Protein Bi-stability Landscapes can Potentially Resolve Adaptive Conflicts

PubMed Central

Sikosek, Tobias; Bornberg-Bauer, Erich; Chan, Hue Sun

2012-01-01

Experimental studies have shown that some proteins exist in two alternative native-state conformations. It has been proposed that such bi-stable proteins can potentially function as evolutionary bridges at the interface between two neutral networks of protein sequences that fold uniquely into the two different native conformations. Under adaptive conflict scenarios, bi-stable proteins may be of particular advantage if they simultaneously provide two beneficial biological functions. However, computational models that simulate protein structure evolution do not yet recognize the importance of bi-stability. Here we use a biophysical model to analyze sequence space to identify bi-stable or multi-stable proteins with two or more equally stable native-state structures. The inclusion of such proteins enhances phenotype connectivity between neutral networks in sequence space. Consideration of the sequence space neighborhood of bridge proteins revealed that bi-stability decreases gradually with each mutation that takes the sequence further away from an exactly bi-stable protein. With relaxed selection pressures, we found that bi-stable proteins in our model are highly successful under simulated adaptive conflict. Inspired by these model predictions, we developed a method to identify real proteins in the PDB with bridge-like properties, and have verified a clear bi-stability gradient for a series of mutants studied by Alexander et al. (Proc Nat Acad Sci USA 2009, 106:21149–21154) that connect two sequences that fold uniquely into two different native structures via a bridge-like intermediate mutant sequence. Based on these findings, new testable predictions for future studies on protein bi-stability and evolution are discussed. PMID:23028272

Modal nudging in nonlinear elasticity: Tailoring the elastic post-buckling behaviour of engineering structures

NASA Astrophysics Data System (ADS)

Cox, B. S.; Groh, R. M. J.; Avitabile, D.; Pirrera, A.

2018-07-01

The buckling and post-buckling behaviour of slender structures is increasingly being harnessed for smart functionalities. Equally, the post-buckling regime of many traditional engineering structures is not being used for design and may therefore harbour latent load-bearing capacity for further structural efficiency. Both applications can benefit from a robust means of modifying and controlling the post-buckling behaviour for a specific purpose. To this end, we introduce a structural design paradigm termed modal nudging, which can be used to tailor the post-buckling response of slender engineering structures without any significant increase in mass. Modal nudging uses deformation modes of stable post-buckled equilibria to perturb the undeformed baseline geometry of the structure imperceptibly, thereby favouring the seeded post-buckling response over potential alternatives. The benefits of this technique are enhanced control over the post-buckling behaviour, such as modal differentiation for smart structures that use snap-buckling for shape adaptation, or alternatively, increased load-carrying capacity, increased compliance or a shift from imperfection sensitivity to imperfection insensitivity. Although these concepts are, in theory, of general applicability, we concentrate here on planar frame structures analysed using the nonlinear finite element method and numerical continuation procedures. Using these computational techniques, we show that planar frame structures may exhibit isolated regions of stable equilibria in otherwise unstable post-buckling regimes, or indeed stable equilibria entirely disconnected from the natural structural response. In both cases, the load-carrying capacity of these isolated stable equilibria is greater than the natural structural response of the frames. Using the concept of modal nudging it is possible to "nudge" the frames onto these equilibrium paths of greater load-carrying capacity. Due to the scale invariance of modal nudging, these findings may impact the design of structures from the micro- to the macro-scale.

A crawling robot driven by multi-stable origami

NASA Astrophysics Data System (ADS)

Pagano, Alexander; Yan, Tongxi; Chien, Brian; Wissa, A.; Tawfick, S.

2017-09-01

Using origami folding to construct and actuate mechanisms and machines offers attractive opportunities from small, scalable, and cheap robots to deployable adaptive structures. This paper presents the design of a bio-inspired origami crawling robot constructed by folding sheets of paper. The origami building block structure is based on the Kresling crease pattern (CP), a chiral tower with a polygonal base, which expands and contracts through coupled longitudinal and rotational motion similar to a screw. We design the origami to have multi-stable structural equilibria which can be tuned by changing the folding CP. Kinematic analysis of these structures based on rigid-plates and hinges at fold lines precludes the shape transformation associated with the bistability of the physical models. To capture the kinematics of the bi-stable origami, the panels’ deformation behavior is modeled utilizing principles of virtual folds. Virtual folds approximate material bending by hinged, rigid panels, which facilitates the development of a kinematic solution via rigid-plate rotation analysis. As such, the kinetics and stability of folded structures are investigated by assigning suitable torsional spring constants to the fold lines. The results presented demonstrate the effect of fold-pattern geometries on the snapping behavior of the bi-stable origami structure based on the Kresling pattern. The crawling robot is presented as a case study for the use of this origami structure to mimic crawling locomotion. The robot is comprised of two origami towers nested inside a paper bellow, and connected by 3D printed end plates. DC motors are used to actuate the expansion and contraction of the internal origami structures to achieve forward locomotion and steering. Beyond locomotion, this simple design can find applications in manipulators, booms, and active structures.

Crystal structures of CaSiO3 polymorphs control growth and osteogenic differentiation of human mesenchymal stem cells on bioceramic surfaces.

PubMed

Zhang, Nianli; Molenda, James A; Mankoci, Steven; Zhou, Xianfeng; Murphy, William L; Sahai, Nita

2013-10-01

The repair and replacement of damaged or diseased human bone tissue requires a stable interface between the orthopedic implant and living tissue. The ideal material should be both osteoconductive (promote bonding to bone) and osteoinductive (induce osteogenic differentiation of cells and generate new bone). Partially resorbable bioceramic materials with both properties are developed by expensive trial-and-error methods. Structure-reactivity relationships for predicting the osteoinductive properties of ceramics would significantly increase the efficiency of developing materials for bone tissue engineering. Here we propose the novel hypothesis that the crystal structure of a bioceramic controls the release rates, subsequent surface modifications due to precipitation of new phases, and thus, the concentrations of soluble factors, and ultimately, the attachment, viability and osteogenic differentiation of human Mesenchymal Stem Cells (hMSCs). To illustrate our hypothesis, we used two CaSiO 3 polymorphs, pseudo-wollastonite (psw, β-CaSiO 3 ) and wollastonite (wol, α-CaSiO 3 ) as scaffolds for hMSC culture. Polymorphs are materials which have identical chemical composition and stoichiometry, but different crystal structures. We combined the results of detailed surface characterizations, including environmental Scanning Electron Microscopy (SEM) back-scattered imaging, and spot-analysis and 2D elemental mapping by SEM-Energy Dispersive X-ray (SEM-EDX), High Resolution Transmission Electron Microscopy (HRTEM) and surface roughness analysis; culture medium solution analyses; and molecular/genetic assays from cell culture. Our results confirmed the hypothesis that the psw polymorph, which has a strained silicate ring structure, is more osteoinductive than the wol polymorph, which has a more stable, open silicate chain structure. The observations could be attributed to easier dissolution (resorption) of psw compared to wol, which resulted in concentration profiles that were more osteoinductive for the former. Thus, we showed that crystal structure is a fundamental parameter to be considered in the intelligent design of pro-osteogenic, partially resorbable bioceramics.

Carbon nanotube-embedded advanced aerospace composites for early-stage damage sensing

NASA Astrophysics Data System (ADS)

Nataraj, Latha; Coatney, Michael; Cain, Jason; Hall, Asha

2018-03-01

Fiber reinforced polymer (FRP) composites featuring outstanding fatigue performance, high specific stiffness and strength, and low density have evolved as critical structural materials in aerospace applications. Microscale damage such as fiber breakage, matrix cracking, and delamination could occur in layered composites compromising structural integrity, emphasizing the critical need to monitor structural health. Early damage detection would lead to enhanced reliability, lifetime, and performance while minimizing maintenance time, leading to enormous scientific and technical interest in realizing physically stable, quick responding, and cost effective strain sensing materials, devices, and techniques with high sensitivity over a broad range of the practical strain spectrum. Today's most commonly used strain sensing techniques are metal foil strain gauges and optical fiber sensors. Metal foil gauges offer high stability and cost-effectiveness but can only be surface-mounted and have a low gauge factor. Optical fibers require expensive instrumentation, are mostly insensitive to cracks parallel to the fiber orientation and may lead to crack initiation as the diameter is larger than that of the reinforcement fibers. Carbon nanotubes (CNTs) have attracted much attention due to high aspect ratio and superior electrical, thermal, and mechanical properties. CNTs embedded in layered composites have improved performance. A variety of CNT architectures and configurations have shown improved piezoresistive behavior and stability for sensing applications. However, scaling up and commercialization remain serious challenges. The current study investigates a simple, cost effective and repeatable technique for highly sensitive, stable, linear and repeatable strain sensing for damage detection by integrating CNT laminates into composites.

Highly hydrothermally stable microporous silica membranes for hydrogen separation.

PubMed

Wei, Qi; Wang, Fei; Nie, Zuo-Ren; Song, Chun-Lin; Wang, Yan-Li; Li, Qun-Yan

2008-08-07

Fluorocarbon-modified silica membranes were deposited on gamma-Al2O3/alpha-Al2O3 supports by the sol-gel technique for hydrogen separation. The hydrophobic property, pore structure, gas transport and separation performance, and hydrothermal stability of the modified membranes were investigated. It is observed that the water contact angle increases from 27.2+/-1.5 degrees for the pure silica membranes to 115.0+/-1.2 degrees for the modified ones with a (trifluoropropyl)triethoxysilane (TFPTES)/tetraethyl orthosilicate (TEOS) molar ratio of 0.6. The modified membranes preserve a microporous structure with a micropore volume of 0.14 cm3/g and a pore size of approximately 0.5 nm. A single gas permeation of H2 and CO2 through the modified membranes presents small positive apparent thermal activation energies, indicating a dominant microporous membrane transport. At 200 degrees C, a single H2 permeance of 3.1x10(-6) mol m(-2) s(-1) Pa(-1) and a H2/CO2 permselectivity of 15.2 were obtained after proper correction for the support resistance and the contribution from the defects. In the gas mixture measurement, the H2 permeance and the H2/CO2 separation factor almost remain constant at 200 degrees C with a water vapor pressure of 1.2x10(4) Pa for at least 220 h, indicating that the modified membranes are hydrothermally stable, benefiting from the integrity of the microporous structure due to the fluorocarbon modification.

Resonance between a Prolate and a Superprolate Structure of the 162Er Nucleus

PubMed Central

Pauling, Linus; Blethen, John

1974-01-01

Observed energy levels of 162Er from the normal state J = 0 to the excited rotational state J = 18 correspond to values of the moment of inertia and rotational frequency that indicate that a pronounced change in structure occurs at about J = 14. It is shown that the observed values agree well with the values calculated on the assumption that there is resonance between a more stable prolate structure with a core of two spherons and a less stable superprolate structure with a core of three spherons in line. PMID:16592173

A THEORETICAL STUDY OF BISTABILITY OF POLYDIACETYLENE:. TCDU(poly(5,7-dodecadiyne-1,12-diyl-bis-phenylurethane)

NASA Astrophysics Data System (ADS)

Katagiri, Hideki; Shimoi, Yukihiro; Abe, Shuji

2001-08-01

We performed a first-principles calculation of typical polydiacetylene (PDA), TCDU (poly(5,7-dodecadiyne-1,12-diyl-bis-phenylurethane)). Potential energy curves (PEC's) as a function of two bond lengths of the backbone chain are presented. The present PEC's show that TCDU has only an acetylene-type stable structure and a butatriene-type structure is unstable, consistent with our previous calculations with a geometry optimization procedure. This result is in contrast to the case of a hypothetical hydrogen-substituted PDA where a butatriene-type structure is obtained as a meta-stable structure.

A THEORETICAL STUDY OF BISTABILITY OF POLYDIACETYLENE:. TCDU(poly(5,7-dodecadiyne-1,12-diyl-bis-phenylurethane)

NASA Astrophysics Data System (ADS)

Katagiri, Hideki; Shimoi, Yukihiro; Abe, Shuji

We performed a first-principles calculation of typical polydiacetylene (PDA), TCDU (poly(5,7-dodecadiyne-1,12-diyl-bis-phenylurethane)). Potential energy curves (PEC's) as a function of two bond lengths of the backbone chain are presented. The present PEC's show that TCDU has only an acetylene-type stable structure and a butatriene-type structure is unstable, consistent with our previous calculations with a geometry optimization procedure. This result is in contrast to the case of a hypothetical hydrogen-substituted PDA where a butatriene-type structure is obtained as a meta-stable structure.

Numerical study of the electronic structure, elastic and optical properties of defect quaternary semiconductor CuGaSnSe4

NASA Astrophysics Data System (ADS)

Shen, Kesheng; Lu, Hai; Zhang, Xianzhou; Jiao, Zhaoyong

2018-06-01

The electronic structure, elastic and optical properties of the defect quaternary semiconductor CuGaSnSe4 in I 4 bar structure are systematically investigated using first-principles calculations. We summarize and discuss some of the studies on CuGaSnSe4 in partially ordered chalcopyrite structure and find that there are three atomic arrangements so far, but it is still uncertain which is the most stable. Through detailed simulation and comparison with the corresponding literature, we get three models and predict that M1 model should be the most stable. The band structure and optical properties of compound CuGaSnSe4, including dielectric constant, refractive index and absorption spectrum, are drawn for a more intuitive understanding. The elastic constants are also calculated, which not only prove that CuGaSnSe4 in I 4 bar structure is stable naturally but also help solve the problem of no data to accurately predict axial thermal expansion coefficients. The calculated values of the zero frequency dielectric constant and refractive index are comparable to those of the corresponding chalcopyrite structure but slightly larger.

Comparing compound-specific and bulk stable nitrogen isotope trophic discrimination factors across multiple freshwater fish species and diets

USDA-ARS?s Scientific Manuscript database

The use of nitrogen stable isotopes for estimation of animal trophic position has become an indispensable approach in food web ecology. Compound-specific isotope analysis of amino acids is a new approach for estimating trophic position that may overcome key issues associated with nitrogen stable iso...

Molecular Dynamic Simulation and Inhibitor Prediction of Cysteine Synthase Structured Model as a Potential Drug Target for Trichomoniasis

PubMed Central

Singh, Satendra; Singh, Atul Kumar; Gautam, Budhayash

2013-01-01

In our presented research, we made an attempt to predict the 3D model for cysteine synthase (A2GMG5_TRIVA) using homology-modeling approaches. To investigate deeper into the predicted structure, we further performed a molecular dynamics simulation for 10 ns and calculated several supporting analysis for structural properties such as RMSF, radius of gyration, and the total energy calculation to support the predicted structured model of cysteine synthase. The present findings led us to conclude that the proposed model is stereochemically stable. The overall PROCHECK G factor for the homology-modeled structure was −0.04. On the basis of the virtual screening for cysteine synthase against the NCI subset II molecule, we present the molecule 1-N, 4-N-bis [3-(1H-benzimidazol-2-yl) phenyl] benzene-1,4-dicarboxamide (ZINC01690699) having the minimum energy score (−13.0 Kcal/Mol) and a log P value of 6 as a potential inhibitory molecule used to inhibit the growth of T. vaginalis infection. PMID:24073401

Structural studies of TiC{sub 1−x}O{sub x} solid solution by Rietveld refinement and first-principles calculations

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

Jiang, Bo, E-mail: youqin5912@yahoo.com.cn; Hou, Na; Huang, Shanyan

2013-08-15

The lattice parameters, structural stability and electronic structure of titanium oxycarbides (TiC{sub 1−x}O{sub x}, 0≤x≤1) solid solution were investigated by Rietveld refinement and first-principles calculations. Series of TiC{sub 1−x}O{sub x} were precisely synthesized by sintering process under the vacuum. Rietveld refinement results of XRD patterns show the properties of continuous solid solution in TiC{sub 1−x}O{sub x} over the whole composition range. The lattice parameters vary from 0.4324 nm to 0.4194 nm decreasing with increasing oxygen concentration. Results of first-principles calculations reveal that the disorder C/O structure is stable than the order C/O structure. Further investigations of the vacancy in Ti{submore » 1−Va}(C{sub 1−x}O{sub x}){sub 1−Va} solid solution present that the structure of vacancy segregated in TiO-part is more stable than the disorder C/O structure, which can be ascribed to the Ti–Ti bond across O-vacancy and the charge redistributed around Ti-vacancy via the analysis of the electron density difference plots and PDOS. - Graphical abstract: XRD of series of titanium oxycarbides (TiC{sub 1−x}O{sub x}, 0≤x≤1) solid solution prepared by adjusting the proportion of TiO in the starting material. Highlights: • Titanium oxycarbides were obtained by sintering TiO and TiC under carefully controlled conditions. • Rietveld refinement results show continuous solid solution with FCC structure in TiC{sub 1−x}O{sub x}. • The disorder C/O structure is stable than the order C/O structure. • Introduction of vacancy segregated in TiO-part is more stable than disorder C/O structure. • Ti–Ti bond across O-vacancy and the charge redistributed around Ti-vacancy enhance structural stability.« less

Structure and stability of molybdenum sulfide fullerenes.

PubMed

Bar-Sadan, M; Enyashin, A N; Gemming, S; Popovitz-Biro, R; Hong, S Y; Prior, Yehiam; Tenne, R; Seifert, G

2006-12-21

MoS2 nanooctahedra are believed to be the smallest stable closed-cage structures of MoS2, i.e., the genuine inorganic fullerenes. Here a combination of experiments and density functional tight binding calculations with molecular dynamics annealing are used to elucidate the structures and electronic properties of octahedral MoS2 fullerenes. Through the use of these calculations MoS2 octahedra were found to be stable beyond nMo > 100 but with the loss of 12 sulfur atoms in the six corners. In contrast to bulk and nanotubular MoS2, which are semiconductors, the Fermi level of the nanooctahedra is situated within the band, thus making them metallic-like. A model is used for extending the calculations to much larger sizes. These model calculations show that, in agreement with experiment, the multiwall nanooctahedra are stable over a limited size range of 104-105 atoms, whereupon they are converted into multiwall MoS2 nanoparticles with a quasi-spherical shape. On the experimental side, targets of MoS2 and MoSe2 were laser-ablated and analyzed mostly through transmission electron microscopy. This analysis shows that, in qualitative agreement with the theoretical analysis, multilayer nanooctahedra of MoS2 with 1000-25 000 atoms (Mo + S) are stable. Furthermore, this and previous work show that beyond approximately 105 atoms fullerene-like structures with quasi-spherical forms and 30-100 layers become stable. Laser-ablated WS2 samples yielded much less faceted and sometimes spherically symmetric nanocages.

Developmental Trajectories of Peer-Reported Aggressive Behavior: The Role of Friendship Understanding, Friendship Quality, and Friends' Aggressive Behavior.

PubMed

Malti, Tina; McDonald, Kristina; Rubin, Kenneth H; Rose-Krasnor, Linda; Booth-LaForce, Cathryn

2015-10-01

To investigate developmental trajectories in peer-reported aggressive behavior across the transition from elementary-to-middle school, and whether aggressive behavior trajectories were associated with friendship quality, friends' aggressive behavior, and the ways in which children think about their friendships. Participants included a community sample of 230 5 th grade children who were assessed when they made a transition from elementary-to-middle school (6 th grade). Peer nominations were used to assess the target child's and friend's aggressive behavior. Self- and friend reports were used to measure friendship quality; friendship understanding was assessed via a structured interview. General Growth Mixture Modeling (GGMM) revealed three distinct trajectories of peer-reported aggressive behavior across the school transition: low-stable, decreasing, and increasing. Adolescents' understanding of friendship formation differentiated the decreasing from the low-stable aggressive behavior trajectories, and the understanding of friendship trust differentiated the increasing from the low-stable aggressive and decreasing aggressive behavior trajectories. The findings indicated that a sophisticated understanding of friendship may serve as a protective factor for initially aggressive adolescents as they transition into middle school. Promoting a deepened understanding of friendship relations and their role in one's own and others' well-being may serve as an important prevention and intervention strategy to reduce aggressive behavior.

Novel predictors of soil genesis following natural weathering processes of bauxite residues.

PubMed

Zhu, Feng; Xue, Shengguo; Hartley, William; Huang, Ling; Wu, Chuan; Li, Xiaofei

2016-02-01

Bauxite residue often has chemical and physical limitations to support plant growth, and improving its matrix properties is crucial to support sustainable vegetation in the long term. Spontaneous vegetation colonization on deposits in Central China, over a period of 20 years, has revealed that natural weathering processes may convert bauxite residue to a soil-like medium. Residue samples from different stacking ages were collected to determine the effect of natural processes on matrix properties over time. It was demonstrated that natural processes decreased pH (10.98 to 9.45), electrical conductivity (EC) (3.73 to 0.36 mS/cm), and exchangeable sodium percentage (ESP) (72.51 to 28.99 %), while increasing bulk density (1.91 to 1.39 g/cm(3)), improving the mean weight diameter (MWD) of water-stable aggregates (0.24 to 0.52 mm), and the proportion of >0.25-mm water-stable aggregates (19.91 to 50.73 %). The accumulation of organic carbon and the reduction of ESP and exchangeable Na had positive effects on soil aggregate formation, while exchangeable Ca and Mg were significantly beneficial to aggregation of water-stable aggregates. Climate, stacking time, and biological factors appear to improve the structure of bauxite residue. Our findings demonstrate soil genesis occurring following natural weathering processes of bauxite residues over time.

Stabilization of primary mobile radiation defects in MgF2 crystals

NASA Astrophysics Data System (ADS)

Lisitsyn, V. M.; Lisitsyna, L. A.; Popov, A. I.; Kotomin, E. A.; Abuova, F. U.; Akilbekov, A.; Maier, J.

2016-05-01

Non-radiative decay of the electronic excitations (excitons) into point defects (F-H pairs of Frenkel defects) is main radiation damage mechanism in many ionic (halide) solids. Typical time scale of the relaxation of the electronic excitation into a primary, short-lived defect pair is about 1-50 ps with the quantum yield up to 0.2-0.8. However, only a small fraction of these primary defects are spatially separated and survive after transformation into stable, long-lived defects. The survival probability (or stable defect accumulation efficiency) can differ by orders of magnitude, dependent on the material type; e.g. ∼10% in alkali halides with f.c.c. or b.c.c. structure, 0.1% in rutile MgF2 and <0.001% in fluorides MeF2 (Me: Ca, Sr, Ba). The key factor determining accumulation of stable radiation defects is stabilization of primary defects, first of all, highly mobile hole H centers, through their transformation into more complex immobile defects. In this talk, we present the results of theoretical calculations of the migration energies of the F and H centers in poorely studied MgF2 crystals with a focus on the H center stabilization in the form of the interstitial F2 molecules which is supported by presented experimental data.

Study of structural, elastic, electronic and optical properties of seven SrZrO{sub 3} phases: First-principles calculations

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

Liu, Qi-Jun, E-mail: dianerliu@yahoo.com.cn; Liu, Zheng-Tang; Feng, Li-Ping

2012-12-15

On the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory (DFT), we calculated the structural, elastic, electronic and optical properties of the seven different phases of SrZrO{sub 3}. The obtained ground-state properties are in good agreement with previous experiments and calculations, which indicate that the most stable phase is orthorhombic Pnma structure. Seven phases of SrZrO{sub 3} are mechanically stable with cubic, tetragonal and orthorhombic structures. The mechanical and thermodynamic properties have been obtained by using the Voigt-Reuss-Hill approach and Debye-Grueneisen model. The electronic structures and optical properties are obtained and compared with the available experimental andmore » theoretical data. - Graphical abstract: Energy versus volume of seven phases SrZrO{sub 3} shows the Pnma phase has the minimum ground-state energy. Highlights: Black-Right-Pointing-Pointer We calculated the physical and chemical properties of seven SrZrO{sub 3} polymorphs. Black-Right-Pointing-Pointer The order of stability is Pnma>Imma>Cmcm>I4/mcm>P4/mbm>P4mm>Pm3-bar m. Black-Right-Pointing-Pointer The most stable phase is orthorhombic Pnma structure. Black-Right-Pointing-Pointer Seven phases of SrZrO{sub 3} are mechanically stable. Black-Right-Pointing-Pointer The relationship between n and {rho}{sub m} is n=1+0.18{rho}{sub m}.« less

Stable structures of microparticles in the electrodynamic trap created by the corona discharge

NASA Astrophysics Data System (ADS)

Vladimirov, V. I.; Deputatova, L. V.; Filinov, V. S.; Lapitsky, D. S.; Pecherkin, V. Ya; Syrovatka, R. A.; Vasilyak, L. M.; Petrov, O. F.

2018-01-01

For the first time the stable structures of microparticles in a dynamic linear trap with corona electrodes have been obtained. The possibility for capturing and confining of microparticles in a linear electrodynamic trap with corona electrodes at atmospheric pressure has been studied experimentally. The corona discharge on the electrodes of the trap was generated by an alternating electric field.

Block LU factorization

NASA Technical Reports Server (NTRS)

Demmel, James W.; Higham, Nicholas J.; Schreiber, Robert S.

1992-01-01

Many of the currently popular 'block algorithms' are scalar algorithms in which the operations have been grouped and reordered into matrix operations. One genuine block algorithm in practical use is block LU factorization, and this has recently been shown by Demmel and Higham to be unstable in general. It is shown here that block LU factorization is stable if A is block diagonally dominant by columns. Moreover, for a general matrix the level of instability in block LU factorization can be founded in terms of the condition number kappa(A) and the growth factor for Gaussian elimination without pivoting. A consequence is that block LU factorization is stable for a matrix A that is symmetric positive definite or point diagonally dominant by rows or columns as long as A is well-conditioned.

Structural studies on choline-carboxylate bio-ionic liquids by x-ray scattering and molecular dynamics.

PubMed

Tanzi, Luana; Ramondo, Fabio; Caminiti, Ruggero; Campetella, Marco; Di Luca, Andrea; Gontrani, Lorenzo

2015-09-21

We report a X-ray diffraction and molecular dynamics study on three choline-based bio-ionic liquids, choline formate, [Ch] [For], choline propanoate, [Ch][Pro], and choline butanoate, [Ch][But]. For the first time, this class of ionic liquids has been investigated by X-ray diffraction. Experimental and theoretical structure factors have been compared for each term of the series. Local structural organization has been obtained from ab initio calculations through static models of isolated ion pairs and dynamic simulations of small portions of liquids through twelve, ten, and nine ion pairs for [Ch][For], [Ch][Pro], and [Ch][But], respectively. All the theoretical models indicate that cations and anions are connected by strong hydrogen bonding and form stable ion pairs in the liquid that are reminiscent of the static ab initio ion pairs. Different structural aspects may affect the radial distribution function, like the local structure of ion pairs and the conformation of choline. When small portions of liquids have been simulated by dynamic quantum chemical methods, some key structural features of the X-ray radial distribution function were well reproduced whereas the classical force fields here applied did not entirely reproduce all the observed structural features.

Structural studies on choline-carboxylate bio-ionic liquids by x-ray scattering and molecular dynamics

NASA Astrophysics Data System (ADS)

Tanzi, Luana; Ramondo, Fabio; Caminiti, Ruggero; Campetella, Marco; Di Luca, Andrea; Gontrani, Lorenzo

2015-09-01

We report a X-ray diffraction and molecular dynamics study on three choline-based bio-ionic liquids, choline formate, [Ch] [For], choline propanoate, [Ch][Pro], and choline butanoate, [Ch][But]. For the first time, this class of ionic liquids has been investigated by X-ray diffraction. Experimental and theoretical structure factors have been compared for each term of the series. Local structural organization has been obtained from ab initio calculations through static models of isolated ion pairs and dynamic simulations of small portions of liquids through twelve, ten, and nine ion pairs for [Ch][For], [Ch][Pro], and [Ch][But], respectively. All the theoretical models indicate that cations and anions are connected by strong hydrogen bonding and form stable ion pairs in the liquid that are reminiscent of the static ab initio ion pairs. Different structural aspects may affect the radial distribution function, like the local structure of ion pairs and the conformation of choline. When small portions of liquids have been simulated by dynamic quantum chemical methods, some key structural features of the X-ray radial distribution function were well reproduced whereas the classical force fields here applied did not entirely reproduce all the observed structural features.

A novel mechanism of vascular endothelial growth factor, leptin and transforming growth factor-beta2 sequestration in a subpopulation of human ovarian follicle cells.

PubMed

Antczak, M; Van Blerkom, J; Clark, A

1997-10-01

This study describes the occurrence of a highly specialized subpopulation of granulosa and cumulus oophorus cells that accumulate and sequester specific growth factors by a novel mechanism. These cells are characterized by multiple balloon-like processes tethered to the cell by means of a slender stalk of plasma membrane. Time-lapse analyses demonstrate that these tethered structures (TS) form in minutes and frequently detach from the cell with the bulbous portion remaining motile on the cell surface. Serial section reconstruction of transmission electron microscopic images shows a specific and stable intracellular organization in which an apparent secretory compartment composed of densely packed vacuoles, vesicles, and cisternae is separated by a thick filamentous network from a nuclear compartment containing mitochondria, polyribosomes, lipid inclusions, and rough-surfaced endoplasmic reticulum. Immunofluorescent analysis performed during the formation of these structures showed a progressive accumulation of vascular endothelial growth factor, leptin, and transforming growth factor-beta2 in the bulbous region. TS were identified in newly aspirated masses of granulosa and cumulus oophorus, and their production persists for months in culture. Observations of TS-forming cells made over several days of culture indicates that their production is episodic and factor release from these cells may be pulsatile. The findings suggest that a novel method of growth factor storage and release by an apparent apocrine-like mechanism occurs in the human ovarian follicle. The results are discussed with respect to possible roles in pre- and post-ovulatory follicular development.

An application of the LC-LSTM framework to the self-esteem instability case.

PubMed

Alessandri, Guido; Vecchione, Michele; Donnellan, Brent M; Tisak, John

2013-10-01

The present research evaluates the stability of self-esteem as assessed by a daily version of the Rosenberg (Society and the adolescent self-image, Princeton University Press, Princeton, 1965) general self-esteem scale (RGSE). The scale was administered to 391 undergraduates for five consecutive days. The longitudinal data were analyzed using the integrated LC-LSTM framework that allowed us to evaluate: (1) the measurement invariance of the RGSE, (2) its stability and change across the 5-day assessment period, (3) the amount of variance attributable to stable and transitory latent factors, and (4) the criterion-related validity of these factors. Results provided evidence for measurement invariance, mean-level stability, and rank-order stability of daily self-esteem. Latent state-trait analyses revealed that variances in scores of the RGSE can be decomposed into six components: stable self-esteem (40 %), ephemeral (or temporal-state) variance (36 %), stable negative method variance (9 %), stable positive method variance (4 %), specific variance (1 %) and random error variance (10 %). Moreover, latent factors associated with daily self-esteem were associated with measures of depression, implicit self-esteem, and grade point average.

Insight in stable schizophrenia: relations with psychopathology and cognition.

PubMed

Mingrone, Cinzia; Rocca, Paola; Castagna, Filomena; Montemagni, Cristiana; Sigaudo, Monica; Scalese, Mara; Rocca, Giuseppe; Bogetto, Filippo

2013-07-01

This study evaluated the relationship among insight, sociodemographic and clinical variables, symptoms and cognitive functions in a population of outpatients with stable schizophrenia, in order to identify possible contributing factors to awareness. Two-hundred and seventy-six consecutive outpatients with stable schizophrenia were enrolled in a cross-sectional study. All subjects were assessed by psychiatric scales and interview, and a wide neuropsychological battery. A factor analysis was performed to identify cognitive factors and multiple regression analyses were executed to test the contribution of variables considered to insight. Our results showed that positive and negative symptoms, executive functions, verbal memory-learning were contributors of awareness of mental illness; positive and negative symptoms explained variability in awareness of the need for treatment; positive symptoms and executive functions contributed to awareness of the social consequences of disorder. These results suggested that insight was partially influenced by positive and negative symptoms and by cognitive functions. A complex system of overlapping variables may underlie impaired insight, contributing to a different extent to specific dimensions of poor insight in patients with stable schizophrenia. Copyright © 2013 Elsevier Inc. All rights reserved.

Thermal, Structural, and Optical Analysis of a Balloon-Based Imaging System

NASA Astrophysics Data System (ADS)

Borden, Michael; Lewis, Derek; Ochoa, Hared; Jones-Wilson, Laura; Susca, Sara; Porter, Michael; Massey, Richard; Clark, Paul; Netterfield, Barth

2017-03-01

The Subarcsecond Telescope And BaLloon Experiment, STABLE, is the fine stage of a guidance system for a high-altitude ballooning platform designed to demonstrate subarcsecond pointing stability over one minute using relatively dim guide stars in the visible spectrum. The STABLE system uses an attitude rate sensor and the motion of the guide star on a detector to control a Fast Steering Mirror to stabilize the image. The characteristics of the thermal-optical-mechanical elements in the system directly affect the quality of the point-spread function of the guide star on the detector, so a series of thermal, structural, and optical models were built to simulate system performance and ultimately inform the final pointing stability predictions. This paper describes the modeling techniques employed in each of these subsystems. The results from those models are discussed in detail, highlighting the development of the worst-case cold and hot cases, the optical metrics generated from the finite element model, and the expected STABLE residual wavefront error and decenter. Finally, the paper concludes with the predicted sensitivities in the STABLE system, which show that thermal deadbanding, structural pre-loading, and self-deflection under different loading conditions, and the speed of individual optical elements were particularly important to the resulting STABLE optical performance.

Longitudinal Analysis of Dietary Patterns in Chinese Adults from 1991 to 2009

PubMed Central

Batis, Carolina; Sotres-Alvarez, Daniela; Gordon-Larsen, Penny; Mendez, Michelle A.; Adair, Linda; Popkin, Barry

2013-01-01

Our aims were to identify the changes or stability in the structure of dietary patterns and the tracking, trends and factors related to the adherence of these patterns in China from 1991 to 2009. We used seven waves of the China Health and Nutrition Survey and included 9,253 adults with ≥3 waves complete. Diet was measured over a 3-day period with 24-hr recalls and a household food inventory. Using factor analysis in each wave we found that the structure of the two dietary patterns identified, remained stable over the studied period. The traditional southern pattern was characterized by high intake of rice, fresh leafy vegetables, low-fat red meat, pork, organ meats, poultry and fish/seafood and low intakes of wheat flour, corn/coarse grains; and the modern high-wheat pattern was characterized by high intake of wheat buns/breads, cakes/cookies/pastries, deep-fried wheat, nuts/seeds, starchy roots/tubers products, fruits, eggs/eggs products, soy milk, animal-based milk and instant noodles/frozen dumplings. Temporal tracking (maintenance of a relative position over time) was higher for the traditional southern, whereas adherence to the modern high-wheat had an upward trend over time. Higher income, education and urbanicity level were positively associated with both dietary patterns, but the association became smaller in the later years. These results suggest that even in the context of rapid economic changes in China; the way people chose to combine their foods remained relatively stable. However, the increasing popularity of the modern high-wheat pattern, a pattern associated with several energy-dense foods is cause of concern. PMID:24331247

Longitudinal analysis of dietary patterns in Chinese adults from 1991 to 2009.

PubMed

Batis, Carolina; Sotres-Alvarez, Daniela; Gordon-Larsen, Penny; Mendez, Michelle A; Adair, Linda; Popkin, Barry

2014-04-28

In the present study, we aimed to identify the changes or stability in the structure of dietary patterns and tracking, trends and factors related to the adherence to these dietary patterns in China from 1991 to 2009. We analysed dietary data collected during seven waves of the China Health and Nutrition Survey and included 9253 adults with complete dietary data for three or more waves. Dietary intake assessment was carried out over a 3 d period with 24 h recalls and a household food inventory. Using factor analysis in each wave, we found that the structure of the two dietary patterns identified remained stable over the studied period. The traditional southern dietary pattern was characterised by high intakes of rice, fresh leafy vegetables, low-fat red meat, pork, organ meats, poultry and fish/seafood and low intakes of wheat flour and maize/coarse grains and the modern high-wheat dietary pattern was characterised by high intakes of wheat buns/breads, cakes/cookies/pastries, deep-fried wheat, nuts/seeds, starchy root/tuber products, fruits, eggs/egg products, soya milk, animal-based milk and instant noodles/frozen dumplings. Temporal tracking (maintenance of a relative position over time) was higher for the traditional southern dietary pattern, whereas adherence to the modern high-wheat dietary pattern had an upward trend over time. Higher income, education and urbanicity levels were positively associated with both the dietary patterns, but the association became weaker in the later years. These results suggest that even in the context of rapid economic changes in China, the way people chose to combine their foods remained relatively stable. However, the increasing popularity of the modern high-wheat dietary pattern, a pattern associated with several energy-dense foods, is a cause of concern.

Assessment of Motivational Cognitions in Diabetes Self-Care: the Motivation Thought Frequency Scales for Glucose Testing, Physical Activity and Healthy Eating.

PubMed

Parham, Sophie C; Kavanagh, David J; Gericke, Christian A; King, Neil; May, Jon; Andrade, Jackie

2017-06-01

There is a need for improved measurement of motivation for diabetes self-care. The Elaborated Intrusion Theory of Desire offers a coherent framework for understanding and identifying the cognitive-affective events that constitute the subjective experience of motivation and may therefore inform the development of such an instrument. Recent research has shown the resultant Motivation Thought Frequency scale (MTF) to have a stable factor structure (Intensity, Incentives Imagery, Self-Efficacy Imagery, Availability) when applied to physical activity, excessive snacking or alcohol use in the general population. The current study aimed to confirm the four-factor structure of the MTF for glucose testing, physical activity and healthy eating in people with type 2 diabetes. Associations with self-reports of concurrent diabetic self-care behaviours were also examined. Confirmatory factor analyses tested the internal structure, and multiple regressions assessed the scale's relationship with concurrent self-care behaviours. The MTF was completed by 340 adults with type 2 diabetes, and 237 from that sample also reported self-care behaviours. Separate MTFs assessed motivation for glucose testing, physical activity and healthy eating. Self-care was assessed using questions from the Summary of Diabetes Self-Care Activities. The MTF for each goal achieved an acceptable fit on all indices after selected errors within factors were allowed to intercorrelate. Intensity and Self-Efficacy Imagery provided the strongest and most consistent correlations with relevant self-care behaviours. Results provide preliminary support for the MTF in a diabetes sample. Testing of its sensitivity to change and its predictive utility over time is needed.

Uncovering the Salt Response of Soybean by Unraveling Its Wild and Cultivated Functional Genomes Using Tag Sequencing

PubMed Central

Ali, Zulfiqar; Zhang, Da Yong; Xu, Zhao Long; Xu, Ling; Yi, Jin Xin; He, Xiao Lan; Huang, Yi Hong; Liu, Xiao Qing; Khan, Asif Ali; Trethowan, Richard M.; Ma, Hong Xiang

2012-01-01

Soil salinity has very adverse effects on growth and yield of crop plants. Several salt tolerant wild accessions and cultivars are reported in soybean. Functional genomes of salt tolerant Glycine soja and a salt sensitive genotype of Glycine max were investigated to understand the mechanism of salt tolerance in soybean. For this purpose, four libraries were constructed for Tag sequencing on Illumina platform. We identify around 490 salt responsive genes which included a number of transcription factors, signaling proteins, translation factors and structural genes like transporters, multidrug resistance proteins, antiporters, chaperons, aquaporins etc. The gene expression levels and ratio of up/down-regulated genes was greater in tolerant plants. Translation related genes remained stable or showed slightly higher expression in tolerant plants under salinity stress. Further analyses of sequenced data and the annotations for gene ontology and pathways indicated that soybean adapts to salt stress through ABA biosynthesis and regulation of translation and signal transduction of structural genes. Manipulation of these pathways may mitigate the effect of salt stress thus enhancing salt tolerance. PMID:23209559

Nuclear Structure Studies with Radioactive Ion Beams in the Mass A = 80 Region

NASA Astrophysics Data System (ADS)

Galindo-Uribarri, A.; Padilla-Rodal, E.; Batchelder, J. C.; Beene, J. R.; Lagergren, K. B.; Mueller, P. E.; Radford, D. C.; Stracener, D. W.; Urrego-Blanco, J. P.; Varner, R. L.; Yu, C.-H.

2009-03-01

An experimental program to measure spectroscopic properties of neutron-rich nuclei in the A = 80 region is underway at the Holifield Radioactive Ion Beam Facility. Our approach has been to get a comprehensive picture of the shell structure in this region by studying a series of properties of low lying states (E(2+), B(E2), g-factors and quadrupole moments). The beams, instrumentation and techniques developed specifically for this purpose have allowed us to systematically study the behavior of these observables along isotopic and isotonic chains using both stable and radioactive nuclei under almost identical experimental conditions. We have developed many techniques and detectors for in-beam gamma spectroscopy with radioactive ion beams. Most of the detectors can be used individually or in combination. Generally these detector systems have very large efficiencies. We give examples of their use from three recent experiments; namely, Coulomb excitation of n-rich nuclei along the N = 50 shell closure, the static quadrupole moment of the first 2+ in 78Ge and g-factor measurements of n-rich isotopes near N = 50.

Atrial fibrillation management, outcomes and predictors of stable disease in daily practice: prospective non-interventional study.

PubMed

Bosch, Ralph F; Kirch, Wilhelm; Theuer, Juergen-Detlef; Pittrow, David; Kohlhaußen, Annette; Willich, Stefan N; Bonnemeier, Hendrik

2013-08-10

We aimed to describe the current management of patients with atrial fibrillation (AF) by cardiologists, and to identify predicting factors for a stable disease course. 2753 consecutive patients with ECG-confirmed AF in the previous 12 months were documented in a 1-year observational (non-interventional) study from 616 centers. Stable disease was defined as having neither AF related intervention nor change in antiarrhythmic therapy in the previous 12 months. Stepwise selection of parameters for multivariate regression was used to identify factors for stable AF. At baseline, paroxysmal AF was reported in 33.5%, persistent in 26.7%, and permanent in 39.7%; rate control alone was the prevailing antiarrhythmic strategy (64.2%). Drugs for thromboembolic prevention were administered in 93.8%, with a clear predominance of oral anticoagulants (OAC), alone or in combination with antiplatelet drugs. Electrical or pharmacological conversions were reported in 23.6%. A total of 96 (3.5%) patients in the total cohort experienced stroke, 72 patients (2.6%) TIA, and 24 (0.9%) arterial embolism. 26% were hospitalized during follow-up (0.4 events per patient), and 9.4% developed incident heart failure (42% prevalence at follow-up). The rate of stable patients was 43.4%. In the multivariate model male gender, history of stroke, and permanent (vs. persistent) AF were associated with stable disease. Conversely, the factors chronic heart failure, impaired left ventricular function, rhythm-control (vs. other), OAC and antiplatelet therapy were significantly correlated with unstable disease. The relatively low proportion of stable patients and in particular, the high hospitalization and stroke rate indicate difficulties in everyday management of patients with AF. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

Establishing spatial trends in water chemistry and stable isotopes (δ15N and δ13C) in the Elwha River prior to dam removal and salmon recolonization

USGS Publications Warehouse

Duda, J.J.; Coe, H.J.; Morley, S.A.; Kloehn, K.K.

2011-01-01

Two high-head dams on the Elwha River in Washington State (USA) have changed the migratory patterns of resident and anadromous fish, limiting Pacific salmon to the lower 7.9 km of a river that historically supported large Pacific salmon runs. To document the effects of the dams prior to their removal, we measured carbon and nitrogen stable isotope ratios of primary producers, benthic macroinvertebrates, and fish, and water chemistry above, between and below the dams. We found that δ15N was significantly higher in fish, stoneflies, black flies, periphyton and macroalgae where salmon still have access. Fish and chloroperlid stoneflies were enriched in δ13C, but the values were more variable than in δ15N. For some taxa, there were also differences between the two river sections that lack salmon, suggesting that factors other than marine-derived nutrients are structuring longitudinal isotopic profiles. Consistent with trophic theory, macroalgae had the lowest δ15N, followed by periphyton, macroinvertebrates and fish, with a range of 6.9, 6.2 and 7.7‰ below, between, and above the dams, respectively. Water chemistry analyses confirmed earlier reports that the river is oligotrophic. Phosphorous levels in the Elwha were lower than those found in other regional rivers, with significant differences among regulated, unregulated and reference sections. The removal of these dams, among the largest of such projects ever attempted, is expected to facilitate the return of salmon and their marine-derived nutrients (MDN) throughout the watershed, possibly altering the food web structure, nutrient levels and stable isotope values that we documented.

Towards hydrochemical PUB - stable vs. heterogeneous NO3 and COD signatures across hydrographic structure and size

NASA Astrophysics Data System (ADS)

Ecrepont, Stephane; Cudennec, Christophe; Jaffrezic, Anne; de Lavenne, Alban

2017-04-01

Towards hydrochemical PUB - stable vs. heterogeneous NO3 and DOC signatures across hydrographic structure and size Ecrepont, S.1Cudennec, C.1 Jaffrézic, A.1 de Lavenne, A.2 1UMR SAS, Agrocampus Ouest, Rennes, France 2 HBAN, Irstea, Antony, France Intensive agriculture is a major disturbing factor for water quality in Brittany, France. Observations of chemical data from 350 catchments over a 15 year period show that the high variability of hydrochemical dynamics between catchments in relation to geographic characteristics and farming practices, decreases with an increase in the catchment size. A stable signature of nitrate and DOC dynamics does emerge for bigger catchments, and was evidenced statistically. We adapted a modified version of the standard deviation formula to calculate an index on mean inter-annual winter nitrate and dissolved organic carbon concentrations to characterize each catchment. The method was applied to the whole sample of catchments, some of them nested, to investigate variation of our new index across scales and regions. Results show an increasing and non-linear relationship between the criterion and the surface, with threshold effects. The stability of the thresholds across river basins in Brittany, and across seasons and years is explored. This emergence relates to the progressive connection of streams with heterogeneous characteristic chemical signatures into a mixing dominant effect. The better assessment of this relationship opens two major perspectives: i) to define a geomorphology-based PUB (Prediction in Ungauged Basins) approach for hydrochemistry; ii) to identify the most critical sub-catchments for mitigating actions in terms of farming and landscape practices towards water quality recovery.

The intrinsic periodic fluctuation of forest: a theoretical model based on diffusion equation

NASA Astrophysics Data System (ADS)

Zhou, J.; Lin, G., Sr.

2015-12-01

Most forest dynamic models predict the stable state of size structure as well as the total basal area and biomass in mature forest, the variation of forest stands are mainly driven by environmental factors after the equilibrium has been reached. However, although the predicted power-law size-frequency distribution does exist in analysis of many forest inventory data sets, the estimated distribution exponents are always shifting between -2 and -4, and has a positive correlation with the mean value of DBH. This regular pattern can not be explained by the effects of stochastic disturbances on forest stands. Here, we adopted the partial differential equation (PDE) approach to deduce the systematic behavior of an ideal forest, by solving the diffusion equation under the restricted condition of invariable resource occupation, a periodic solution was gotten to meet the variable performance of forest size structure while the former models with stable performance were just a special case of the periodic solution when the fluctuation frequency equals zero. In our results, the number of individuals in each size class was the function of individual growth rate(G), mortality(M), size(D) and time(T), by borrowing the conclusion of allometric theory on these parameters, the results perfectly reflected the observed "exponent-mean DBH" relationship and also gave a logically complete description to the time varying form of forest size-frequency distribution. Our model implies that the total biomass of a forest can never reach a stable equilibrium state even in the absence of disturbances and climate regime shift, we propose the idea of intrinsic fluctuation property of forest and hope to provide a new perspective on forest dynamics and carbon cycle research.

The Structure of the Protonated Serine Octamer.

PubMed

Scutelnic, Valeriu; Perez, Marta A S; Marianski, Mateusz; Warnke, Stephan; Gregor, Aurelien; Rothlisberger, Ursula; Bowers, Michael T; Baldauf, Carsten; von Helden, Gert; Rizzo, Thomas R; Seo, Jongcheol

2018-06-20

The amino acid serine has long been known to form a protonated "magic-number" cluster containing eight monomer units that shows an unusually high abundance in mass spectra and has a remarkable homochiral preference. Despite many experimental and theoretical studies, there is no consensus on a Ser 8 H + structure that is in agreement with all experimental observations. Here, we present the structure of Ser 8 H + determined by a combination of infrared spectroscopy and ab initio molecular dynamics simulations. The three-dimensional structure that we determine is ∼25 kcal mol -1 more stable than the previous most stable published structure and explains both the homochiral preference and the experimentally observed facile replacement of two serine units.

Electronic and mechanical properties of 5d transition metal mononitrides via first principles

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

Zhao Erjun; Graduate School, Chinese Academy of Sciences, Beijing 100049; Wu Zhijian

2008-10-15

The electronic and mechanical properties of 5d transition metal mononitrides from LaN to AuN are systematically investigated by use of the density-functional theory. For each nitride, six structures are considered, i.e., rocksalt, zinc blende, CsCl, wurtzite, NiAs and WC structures. Among the considered structures, rocksalt structure is the most stable for LaN, HfN and AuN, WC structure for TaN, NiAs structure for WN, wurtzite structure for ReN, OsN, IrN and PtN. The most stable structure for each nitride is mechanically stable. The formation enthalpy increases from LaN to AuN. For LaN, HfN and TaN, the formation enthalpy is negative formore » all the considered structures, while from WN to AuN, except wurtzite structure in ReN, the formation enthalpy is positive. The calculated density of states shows that they are all metallic. ReN in NiAs structure has the largest bulk modulus, 418 GPa. The largest shear modulus 261 GPa is from TaN in WC structure. Trends are discussed. - Graphical abstract: Formation enthalpy per formula unit {delta}H (eV) for all the considered structures of 5d transition metal mononitrides MN (M=La-Au). It was shown that the formation enthalpy increases from LaN to AuN. The nitrides with negative values indicate that they can be synthesized experimentally at ambient conditions.« less

Mechanisms of inhibition of zinc-finger transcription factors by selenium compounds ebselen and selenite.

PubMed

Larabee, Jason L; Hocker, James R; Hanas, Jay S

2009-03-01

The anti-inflammatory selenium compounds, ebselen (2-phenyl-1,2-benzisoselenazol-3[2H]-one) and selenite, were found to alter the DNA binding mechanisms and structures of cysteine-rich zinc-finger transcription factors. As assayed by DNase I protection, DNA binding by TFIIIA (transcription factor IIIA, prototypical Cys(2)His(2) zinc finger protein), was inhibited by micromolar amounts of ebselen. In a gel shift assay, ebselen inhibited the Cys(2)His(2) zinc finger-containing DNA binding domain (DBD) of the NF-kappaB mediated transcription factor Sp1. Ebselen also inhibited DNA binding by the p50 subunit of the pro-inflammatory Cys-containing NF-kappaB transcription factor. Electrospray ionization mass spectrometry (ESI-MS) was utilized to elucidate mechanisms of chemical interaction between ebselen and a zinc-bound Cys(2)His(2) zinc finger polypeptide modeled after the third finger of Sp1 (Sp1-3). Exposing Sp1-3 to micromolar amounts of ebselen resulted in Zn(2+) release from this peptide and the formation of a disulfide bond by oxidation of zinc finger SH groups, the likely mechanism for DNA binding inhibition. Selenite was shown by ESI-MS to also eject zinc from Sp1-3 as well as induce disulfide bond formation through SH oxidation. The selenite-dependent inhibition/oxidation mechanism differed from that of ebselen by inducing the formation of a stable selenotrisulfide bond. Selenite-induced selenotrisulfide formation was dependent upon the structure of the Cys(2)His(2) zinc finger as alteration in the finger structure enhanced this reaction as well as selenite-dependent zinc release. Ebselen and selenite-dependent inhibition/oxidation of Cys-rich zinc finger proteins, with concomitant release of zinc and finger structural changes, points to mechanisms at the atomic and protein level for selenium-induced alterations in Cys-rich proteins, and possible amelioration of certain inflammatory, neurodegenerative, and oncogenic responses.

Extending the validity of the Feeding Practices and Structure Questionnaire.

PubMed

Jansen, Elena; Mallan, Kimberley M; Daniels, Lynne A

2015-06-30

Feeding practices are commonly examined as potentially modifiable determinants of children's eating behaviours and weight status. Although a variety of questionnaires exist to assess different feeding aspects, many lack thorough reliability and validity testing. The Feeding Practices and Structure Questionnaire (FPSQ) is a tool designed to measure early feeding practices related to non-responsive feeding and structure of the meal environment. Face validity, factorial validity, internal reliability and cross-sectional correlations with children's eating behaviours have been established in mothers with 2-year-old children. The aim of the present study was to further extend the validity of the FPSQ by examining factorial, construct and predictive validity, and stability. Participants were from the NOURISH randomised controlled trial which evaluated an intervention with first-time mothers designed to promote protective feeding practices. Maternal feeding practices (FP) and child eating behaviours were assessed when children were aged 2 years and 3.7 years (n = 388). Confirmatory Factor analysis, group differences, predictive relationships, and stability were tested. The original 9-factor structure was confirmed when children were aged 3.7 ± 0.3 years. Cronbach's alpha was above the recommended 0.70 cut-off for all factors except Structured Meal Timing, Over Restriction and Distrust in Appetite which were 0.58, 0.67 and 0.66 respectively. Allocated group differences reflected behaviour consistent with intervention content and all feeding practices were stable across both time points (range of r = 0.45-0.70). There was some evidence for the predictive validity of factors with 2 FP showing expected relationships, 2 FP showing expected and unexpected relationships and 5 FP showing no relationship. Reliability and validity was demonstrated for most subscales of the FPSQ. Future validation is warranted with culturally diverse samples and with fathers and other caregivers. The use of additional outcomes to further explore predictive validity is recommended as well as testing test-retest reliability of the questionnaire.

Applications of stable isotope analysis in mammalian ecology.

PubMed

Walter, W David; Kurle, Carolyn M; Hopkins, John B

2014-01-01

In this editorial, we provide a brief introduction and summarize the 10 research articles included in this Special Issue on Applications of stable isotope analysis in mammalian ecology. The first three articles report correction and discrimination factors that can be used to more accurately estimate the diets of extinct and extant mammals using stable isotope analysis. The remaining seven applied research articles use stable isotope analysis to address a variety of wildlife conservation and management questions from the oceans to the mountains.

Stable isotope ratios and reforestation potential in Acacia koa populations on Hawai'i

Treesearch

Shaneka Lawson; Carrie Pike

2017-01-01

Stable carbon and nitrogen isotopes can be influenced by a multitude of factors including elevation, precipitation rate, season, and temperature. This work examined variability in foliar stable carbon (δ13C) and nitrogen (δ15N) isotope ratios of koa (Acacia koa) across 17 sites on Hawai'i Island, delineated by elevation and precipitation...

Stability of radiomic features in CT perfusion maps

NASA Astrophysics Data System (ADS)

Bogowicz, M.; Riesterer, O.; Bundschuh, R. A.; Veit-Haibach, P.; Hüllner, M.; Studer, G.; Stieb, S.; Glatz, S.; Pruschy, M.; Guckenberger, M.; Tanadini-Lang, S.

2016-12-01

This study aimed to identify a set of stable radiomic parameters in CT perfusion (CTP) maps with respect to CTP calculation factors and image discretization, as an input for future prognostic models for local tumor response to chemo-radiotherapy. Pre-treatment CTP images of eleven patients with oropharyngeal carcinoma and eleven patients with non-small cell lung cancer (NSCLC) were analyzed. 315 radiomic parameters were studied per perfusion map (blood volume, blood flow and mean transit time). Radiomics robustness was investigated regarding the potentially standardizable (image discretization method, Hounsfield unit (HU) threshold, voxel size and temporal resolution) and non-standardizable (artery contouring and noise threshold) perfusion calculation factors using the intraclass correlation (ICC). To gain added value for our model radiomic parameters correlated with tumor volume, a well-known predictive factor for local tumor response to chemo-radiotherapy, were excluded from the analysis. The remaining stable radiomic parameters were grouped according to inter-parameter Spearman correlations and for each group the parameter with the highest ICC was included in the final set. The acceptance level was 0.9 and 0.7 for the ICC and correlation, respectively. The image discretization method using fixed number of bins or fixed intervals gave a similar number of stable radiomic parameters (around 40%). The potentially standardizable factors introduced more variability into radiomic parameters than the non-standardizable ones with 56-98% and 43-58% instability rates, respectively. The highest variability was observed for voxel size (instability rate  >97% for both patient cohorts). Without standardization of CTP calculation factors none of the studied radiomic parameters were stable. After standardization with respect to non-standardizable factors ten radiomic parameters were stable for both patient cohorts after correction for inter-parameter correlations. Voxel size, image discretization, HU threshold and temporal resolution have to be standardized to build a reliable predictive model based on CTP radiomics analysis.

SAIL--stereo-array isotope labeling.

PubMed

Kainosho, Masatsune; Güntert, Peter

2009-11-01

Optimal stereospecific and regiospecific labeling of proteins with stable isotopes enhances the nuclear magnetic resonance (NMR) method for the determination of the three-dimensional protein structures in solution. Stereo-array isotope labeling (SAIL) offers sharpened lines, spectral simplification without loss of information and the ability to rapidly collect and automatically evaluate the structural restraints required to solve a high-quality solution structure for proteins up to twice as large as before. This review gives an overview of stable isotope labeling methods for NMR spectroscopy with proteins and provides an in-depth treatment of the SAIL technology.

Inorganic nanotubes and fullerenes . Structure and properties of hypothetical phosphorus fullerenes

NASA Astrophysics Data System (ADS)

Seifert, G.; Heine, T.; Fowler, P. W.

The possibility of stable non-carbon fullerenes is discussed for the case of phosphorus fullerene-like cage structures. On the basis of Density Functional Tight Binding calculations it is shown that many such cages correspond to metastable structures, but with increasing nuclearity become less stable with respect to separate molecular P4 units. Stability rules, known for carbon fullerenes, such as the ``isolated pentagon rule'', do not reflect the different electronic and steric requirements of the phosphorus atom. The computational results tend to rule out phosphorus fullerenes.

Design of Multistable Origami Structures

NASA Astrophysics Data System (ADS)

Gillman, Andrew; Fuchi, Kazuko; Bazzan, Giorgio; Reich, Gregory; Alyanak, Edward; Buskohl, Philip

Origami is being transformed from an art to a mathematically robust method for device design in a variety of scientific applications. These structures often require multiple stable configurations, e.g. efficient well-controlled deployment. However, the discovery of origami structures with mechanical instabilities is challenging given the complex geometric nonlinearities and the large design space to investigate. To address this challenge, we have developed a topology optimization framework for discovering origami fold patterns that realize stable and metastable positions. The objective function targets both the desired stable positions and nonlinear loading profiles of specific vertices in the origami structure. Multistable compliant structures have been shown to offer advantages in their stability and efficiency, and certain origami fold patterns exhibit multistable behavior. Building on this previous work of single vertex multistability analysis, e.g. waterbomb origami pattern, we are expanding the solution set of multistable mechanisms to include multiple vertices and a broader set of reference configurations. Collectively, these results enable an initial classification of geometry-induced mechanical instabilities that can be programmed into active material systems. This work was supported by the Air Force Office of Scientific Research.

Fabrication of stable, wide-bandgap thin films of Mg, Zn and O

DOEpatents

Katiyar, Ram S.; Bhattacharya, Pijush; Das, Rasmi R.

2006-07-25

A stable, wide-bandgap (approximately 6 eV) ZnO/MgO multilayer thin film is fabricated using pulsed-laser deposition on c-plane Al₂O₃ substrates. Layers of ZnO alternate with layers of MgO. The thickness of MgO is a constant of approximately 1 nm; the thicknesses of ZnO layers vary from approximately 0.75 to 2.5 nm. Abrupt structural transitions from hexagonal to cubic phase follow a decrease in the thickness of ZnO sublayers within this range. The band gap of the thin films is also influenced by the crystalline structure of multilayer stacks. Thin films with hexagonal and cubic structure have band-gap values of 3.5 and 6 eV, respectively. In the hexagonal phase, Mg content of the films is approximately 40%; in the cubic phase Mg content is approximately 60%. The thin films are stable and their structural and optical properties are unaffected by annealing at 750.degree. C.

Sc20C60: a volleyballene

NASA Astrophysics Data System (ADS)

Wang, Jing; Ma, Hong-Man; Liu, Ying

2016-06-01

An exceptionally stable hollow cage containing 20 scandium atoms and 60 carbon atoms has been identified. This Sc20C60 molecular cluster has a Th point group symmetry and a volleyball-like shape that we refer to below as ``Volleyballene''. Electronic structure analysis shows that the formation of delocalized π bonds between Sc atoms and the neighboring pentagonal rings made of carbon atoms is crucial for stabilizing the cage structure. A relatively large HOMO-LUMO gap (~1.4 eV) was found. The results of vibrational frequency analysis and molecular dynamics simulations both demonstrate that this Volleyballene molecule is exceptionally stable.An exceptionally stable hollow cage containing 20 scandium atoms and 60 carbon atoms has been identified. This Sc20C60 molecular cluster has a Th point group symmetry and a volleyball-like shape that we refer to below as ``Volleyballene''. Electronic structure analysis shows that the formation of delocalized π bonds between Sc atoms and the neighboring pentagonal rings made of carbon atoms is crucial for stabilizing the cage structure. A relatively large HOMO-LUMO gap (~1.4 eV) was found. The results of vibrational frequency analysis and molecular dynamics simulations both demonstrate that this Volleyballene molecule is exceptionally stable. Electronic supplementary information (ESI) available: Sc20C60: a Volleyballene_SI. See DOI: 10.1039/c5nr07784b

A Reaction-Diffusion Model for Synapse Growth and Long-Term Memory

NASA Astrophysics Data System (ADS)

Liu, Kang; Lisman, John; Hagan, Michael

Memory storage involves strengthening of synaptic transmission known as long-term potentiation (LTP). The late phase of LTP is associated with structural processes that enlarge the synapse. Yet, synapses must be stable, despite continual subunit turnover, over the lifetime of an encoded memory. These considerations suggest that synapses are variable-size stable structure (VSSS), meaning they can switch between multiple metastable structures with different sizes. The mechanisms underlying VSSS are poorly understood. While experiments and theory have suggested that the interplay between diffusion and receptor-scaffold interactions can lead to a preferred stable size for synaptic domains, such a mechanism cannot explain how synapses adopt widely different sizes. Here we develop a minimal reaction-diffusion model of VSSS for synapse growth, incorporating the recent observation from super-resolution microscopy that neural activity can build compositional heterogeneities within synaptic domains. We find that introducing such heterogeneities can change the stable domain size in a controlled manner. We discuss a potential connection between this model and experimental data on synapse sizes, and how it provides a possible mechanism to structurally encode graded long-term memory. We acknowledge the support from NSF INSPIRE Award number IOS-1526941 (KL, MFH, JL) and the Brandeis Center for Bioinspired Soft Materials, an NSF MRSEC, DMR- 1420382 (MFH).

Precise side-chain conformation analysis of L-phenylalanine in α-helical polypeptide by quantum-chemical calculation and 13C CP-MAS NMR measurement

NASA Astrophysics Data System (ADS)

Niimura, Subaru; Suzuki, Junya; Kurosu, Hiromichi; Yamanobe, Takeshi; Shoji, Akira

2010-04-01

To clarify the positive role of side-chain conformation in the stability of protein secondary structure (main-chain conformation), we successfully calculated the optimization structure of a well-defined α-helical octadecapeptide composed of L-alanine (Ala) and L-phenylalanine (Phe) residues, H-(Ala) 8-Phe-(Ala) 9-OH, based on the molecular orbital calculation with density functional theory (DFT/B3LYP/6-31G(d)). From the total energy and the precise secondary structural parameters such as main-chain dihedral angles and hydrogen-bond parameters of the optimized structure, we confirmed that the conformational stability of an α-helix is affected dominantly by the side-chain conformation ( χ1) of the Phe residue in this system: model A ( T form: around 180° of χ1) is most stable in α-helix and model B ( G + form: around -60° of χ1) is next stable, but model C ( G - form: around 60° of χ1) is less stable. In addition, we demonstrate that the stable conformation of poly( L-phenylalanine) is an α-helix with the side-chain T form, by comparison of the carbonyl 13C chemical shift measured by 13C CP-MAS NMR and the calculated one.

Multiple pickering emulsions stabilized by microbowls.

PubMed

Nonomura, Yoshimune; Kobayashi, Naoto; Nakagawa, Naoki

2011-04-19

Some researchers have focused on the adsorption of solid particles at fluid-fluid interfaces and prepared emulsions and foams called "Pickering emulsions/foams". However, while several reports exist on simple spherical emulsions, few reports are available on the formation of more complex structures. Here, we show that holes on particle surfaces are a key factor in establishing the variety and complexity of mesoscale structures. Microbowls, which are hollow particles with holes on their surfaces, form multiple emulsions (water-in-oil-in-water and oil-in-water-in-oil emulsions) by simply mixing them with water and oil. Furthermore, stable potato-like or coffee-bean-like emulsions are also obtained, although nonspherical emulsions are usually unstable because of their larger interfacial energies. These findings are useful in designing the building blocks of complex supracolloidal systems for pharmaceutical, food, and cosmetic products. © 2011 American Chemical Society

Fracture Analysis of Semi-Elliptical Surface Cracks in Ductile Materials

NASA Technical Reports Server (NTRS)

Daniewicz, S. R.; Newman, J. C., Jr.; Leach, A. M.

2004-01-01

Accurate life assessment of structural components may require advanced life prediction criteria and methodologies. Structural components often exhibit several different types of defects, among the most prevalent being surface cracks. A semi-elliptical surface crack subjected to monotonic loading will exhibit stable crack growth until the crack has reached a critical size, at which the crack loses stability and fracture ensues (Newman, 2000). The shape and geometry of the flaw are among the most influential factors. When considering simpler crack configurations, such as a through-the-thickness crack, a three-dimensional (3D) geometry may be modeled under the approximation of two-dimensional (2D) plane stress or plane strain. The more complex surface crack is typically modeled numerically with the Finite Element Method (FEM). A semi-elliptical surface crack is illustrated in Figure 1-1.

Extreme Genetic Structure in a Small-Bodied Freshwater Fish, the Purple Spotted Gudgeon, Mogurnda adspersa (Eleotridae)

PubMed Central

Hughes, Jane M.; Real, Kathryn M.; Marshall, Jonathan C.; Schmidt, Daniel J.

2012-01-01

Freshwater fish are a group that is especially susceptible to biodiversity loss as they often exist naturally in small, fragmented populations that are vulnerable to habitat degradation, pollution and introduction of exotic species. Relatively little is known about spatial dynamics of unperturbed populations of small-bodied freshwater fish species. This study examined population genetic structure of the purple spotted gudgeon (Mogurnda adspersa, Eleotridae), a small-bodied freshwater fish that is widely distributed in eastern Australia. The species is threatened in parts of its range but is common in coastal streams of central Queensland where this study took place. Microsatellite (msat) and mitochondrial DNA (mtDNA) variation was assessed for nine sites from four stream sections in two drainage basins. Very high levels of among population structure were observed (msat F ST = 0.18; mtDNA ΦST = 0.85) and evidence for contemporary migration among populations was rare and limited to sites within the same section of stream. Hierarchical structuring of variation was best explained by stream section rather than by drainage basin. Estimates of contemporary effective population size for each site was low (range 28 – 63, Sibship method), but compared favorably with similar estimates for other freshwater fish species, and there was no genetic evidence for inbreeding or recent population bottlenecks. In conclusion, within a stable part of its range, M adspersa exists as a series of small, demographically stable populations that are highly isolated from one another. Complimentary patterns in microsatellites and mtDNA indicate this structuring is the result of long-term processes that have developed over a remarkably small spatial scale. High population structure and limited dispersal mean that recolonisation of locally extinct populations is only likely to occur from closely situated populations within stream sections. Limited potential for recolonisation should be considered as an important factor in conservation and management of this species. PMID:22808190

Food web structure shaped by habitat size and climate across a latitudinal gradient.

PubMed

Romero, Gustavo Q; Piccoli, Gustavo C O; de Omena, Paula M; Gonçalves-Souza, Thiago

2016-10-01

Habitat size and climate are known to affect the trophic structure and dynamics of communities, but their interactive effects are poorly understood. Organisms from different trophic levels vary in terms of metabolic requirements and heat dissipation. Indeed, larger species such as keystone predators require more stable climatic conditions than their prey. Likewise, habitat size disproportionally affects large-sized predators, which require larger home ranges and are thus restricted to larger habitats. Therefore, food web structure in patchy ecosystems is expected to be shaped by habitat size and climate variations. Here we investigate this prediction using natural aquatic microcosm (bromeliad phytotelmata) food webs composed of litter resources (mainly detritus), detritivores, mesopredators, and top predators (damselflies). We surveyed 240 bromeliads of varying sizes (water retention capacity) across 12 open restingas in SE Brazil spread across a wide range of tropical latitudes (-12.6° to -27.6°, ca. 2,000 km) and climates (Δ mean annual temperature = 5.3°C). We found a strong increase in predator-to-detritivore mass ratio with habitat size, which was representative of a typical inverted trophic pyramid in larger ecosystems. However, this relationship was contingent among the restingas; slopes of linear models were steeper in more stable and favorable climates, leading to inverted trophic pyramids (and top-down control) being more pronounced in environments with more favorable climatic conditions. By contrast, detritivore-resource and mesopredator-detritivore mass ratios were not affected by habitat size or climate variations across latitudes. Our results highlight that the combined effects of habitat size, climate and predator composition are pivotal to understanding the impacts of multiple environmental factors on food web structure and dynamics. © 2016 by the Ecological Society of America.

Lévitation magnétique par association d'aimants permanents et de supraconducteurs à haute température critique

NASA Astrophysics Data System (ADS)

Hiebel, P.; Tixador, P.; Chaud, X.

1995-06-01

Since their discovery in the years 1986/87, the high critical temperature superconductors have reached nowadays performances interesting enough to conceive passive magnetic bearings and suspensions which would combined permanent magnets and naturally stable superconducting pellets. After underlining the principal factors that affect the superconductormagnet interaction, different experimental results are given about vertical and axial forces with some stiffness values. The magnetization curve of a superconductor help to understand the hysteretic behavior of the force as a function of the distance between superconductor and magnet. So called simple and hybrid structures of superconducting magnetic suspension are presented. Finally simple numerical simulations allow to draw some interesting conclusions about both geometry and best fitting structure of permanent magnets. Depuis leur découverte dans les années 1986/87, les supraconducteurs à haute température critique ont désormais atteint des performances intéressantes et rendent envisageables des paliers et suspensions magnétiques passives associant aimants permanents et pastilles supraconductrices naturellement stables. Après avoir indiqué les termes importants influençant l'interaction supraconducteur - aimant, différents relevés expérimentaux sont donnés pour les forces verticales et transversales avec quelques valeurs de raideurs. La courbe d'aimantation d'un supraconducteur permet de comprendre le comportement hystérétique de la force en fonction de la distance supraconducteur-aimant. Les structures dites simple et hybride des suspensions magnétiques supraconductrices sont présentées. Enfin quelques simulations numériques simples permettent de dégager quelques conclusions intéressantes quant aux géométries respectives et aux structures d'aimants permanents les mieux adaptées.

Coastal wetlands, sea level, and the dimensions of geomorphic resilience

NASA Astrophysics Data System (ADS)

Phillips, Jonathan D.

2018-03-01

Geomorphic system resilience is often perceived as an intrinsic property of system structure and interactions but is also related to idiosyncratic place and history factors. The importance of geographical and historical circumstances makes it difficult to generate categorical statements about geomorphic resilience. However, network-based analyses of system structure can be used to determine the dynamical stability (= resilience) based on generally applicable relationships and to determine scenarios of stability or instability. These provide guidelines for assessing place and history factors to assess resilience. A model of coastal wetlands is analyzed, based on interactions among relative sea level, wetland surface elevation, hydroperiod, vegetation, and sedimentation. The system is generally (but not always) dynamically unstable and non-resilient. Because of gradients of environmental factors and patchy distributions of microtopography and vegetation, a coastal wetland landscape may have extensive local variations in stability/resilience and in the key relationships that trigger instabilities. This is illustrated by a case study where dynamically unstable fragmentation is found in two nearby coastal wetlands in North Carolina's Neuse River estuary-Otter Creek Mouth and Anderson Creek. Neither is keeping pace with relative sea level rise, and both show unstable state transitions within the wetland system; but locally stable relationships exist within the wetland systems.

Aggression and Rule-breaking: Heritability and stability of antisocial behavior problems in childhood and adolescence

PubMed Central

Niv, Sharon; Tuvblad, Catherine; Raine, Adrian; Baker, Laura A.

2013-01-01

Purpose This twin study examined the structure of genetic and environmental influences on aggression and rule-breaking in order to examine change and stability across the span of childhood to mid-adolescence. Methods Behavioral assessments were conducted at two time points: age 9–10 years and 14–15 years. Using behavioral genetics biometric modeling, the longitudinal structure of influences was investigated. Results Aggression and rule-breaking were found to be influenced by a latent common factor of antisocial behavior (ASB) within each wave of data collection. The childhood-age common factor of ASB was influenced by 41% genetics, 40% shared environment and 19% nonshared environment. In adolescence, 41% of influences on the common factor were novel and entirely genetic, while the remainder of influences were stable across time. Additionally, both aggression and rule-breaking within each wave were found to have unique influences not common across subscales or across waves, highlighting specificity of influences on different problem behaviors at both ages. Conclusions This research sheds light on the commonality of influences on etiology of different forms of antisocial behavior, and suggests future directions for research into intervention for antisocial behavior problems in youth, such as investigation of adolescence-specific environmental influences on the development of antisocial behavior problems. PMID:24347737

Community Characteristics and Leaf Stoichiometric Traits of Desert Ecosystems Regulated by Precipitation and Soil in an Arid Area of China.

PubMed

Zhang, Xiaolong; Guan, Tianyu; Zhou, Jihua; Cai, Wentao; Gao, Nannan; Du, Hui; Jiang, Lianhe; Lai, Liming; Zheng, Yuanrun

2018-01-10

Precipitation is a key environmental factor determining plant community structure and function. Knowledge of how community characteristics and leaf stoichiometric traits respond to variation in precipitation is crucial for assessing the effects of global changes on terrestrial ecosystems. In this study, we measured community characteristics, leaf stoichiometric traits, and soil properties along a precipitation gradient (35-209 mm) in a desert ecosystem of Northwest China to explore the drivers of these factors. With increasing precipitation, species richness, aboveground biomass, community coverage, foliage projective cover (FPC), and leaf area index (LAI) all significantly increased, while community height decreased. The hyperarid desert plants were characterized by lower leaf carbon (C) and nitrogen/phosphorus (N/P) levels, and stable N and P, and these parameters did not change significantly with precipitation. The growth of desert plants was limited more by N than P. Soil properties, rather than precipitation, were the main drivers of desert plant leaf stoichiometric traits, whereas precipitation made the biggest contribution to vegetation structure and function. These results test the importance of precipitation in regulating plant community structure and composition together with soil properties, and provide further insights into the adaptive strategy of communities at regional scale in response to global climate change.

Community Characteristics and Leaf Stoichiometric Traits of Desert Ecosystems Regulated by Precipitation and Soil in an Arid Area of China

PubMed Central

Guan, Tianyu; Zhou, Jihua; Cai, Wentao; Gao, Nannan; Du, Hui; Jiang, Lianhe; Lai, Liming; Zheng, Yuanrun

2018-01-01

Precipitation is a key environmental factor determining plant community structure and function. Knowledge of how community characteristics and leaf stoichiometric traits respond to variation in precipitation is crucial for assessing the effects of global changes on terrestrial ecosystems. In this study, we measured community characteristics, leaf stoichiometric traits, and soil properties along a precipitation gradient (35–209 mm) in a desert ecosystem of Northwest China to explore the drivers of these factors. With increasing precipitation, species richness, aboveground biomass, community coverage, foliage projective cover (FPC), and leaf area index (LAI) all significantly increased, while community height decreased. The hyperarid desert plants were characterized by lower leaf carbon (C) and nitrogen/phosphorus (N/P) levels, and stable N and P, and these parameters did not change significantly with precipitation. The growth of desert plants was limited more by N than P. Soil properties, rather than precipitation, were the main drivers of desert plant leaf stoichiometric traits, whereas precipitation made the biggest contribution to vegetation structure and function. These results test the importance of precipitation in regulating plant community structure and composition together with soil properties, and provide further insights into the adaptive strategy of communities at regional scale in response to global climate change. PMID:29320458

Theoretical study on naphthobischalcogenadiazole conjugated polymer systems and C61 derivative as organic photovoltaic semiconductors

NASA Astrophysics Data System (ADS)

Fujita, Takehiro; Matsui, Toru; Sumita, Masato; Imamura, Yutaka; Morihashi, Kenji

2018-02-01

We investigated the charge-transfer reactions of solar cells including a quaterthiophene copolymer with naphtho-bis-thiadiazole (PNTz4T) and naphtho-bis-oxadiazole (PNOz4T) using constrained density functional theory (CDFT). According to our calculations, the high electron-transfer rate results in a highly efficient solar cell, and the stable charge-transfer state results in low energy loss. Our computations imply that the following three factors are crucial to improve the performance of semiconducting polymers: (i) large structural changes following charge-transfer, (ii) narrow band gap, and (iii) spatially delocalized lowest unoccupied molecular orbital (LUMO) of the ground state.

Efficient image projection by Fourier electroholography.

PubMed

Makowski, Michał; Ducin, Izabela; Kakarenko, Karol; Kolodziejczyk, Andrzej; Siemion, Agnieszka; Siemion, Andrzej; Suszek, Jaroslaw; Sypek, Maciej; Wojnowski, Dariusz

2011-08-15

An improved efficient projection of color images is presented. It uses a phase spatial light modulator with three iteratively optimized Fourier holograms displayed simultaneously--each for one primary color. This spatial division instead of time division provides stable images. A pixelated structure of the modulator and fluctuations of liquid crystal molecules cause a zeroth-order peak, eliminated by additional wavelength-dependent phase factors shifting it before the image plane, where it is blocked with a matched filter. Speckles are suppressed by time integration of variable speckle patterns generated by additional randomizations of an initial phase and minor changes of the signal. © 2011 Optical Society of America

On Stable Wall Boundary Conditions for the Hermite Discretization of the Linearised Boltzmann Equation

NASA Astrophysics Data System (ADS)

Sarna, Neeraj; Torrilhon, Manuel

2018-01-01

We define certain criteria, using the characteristic decomposition of the boundary conditions and energy estimates, which a set of stable boundary conditions for a linear initial boundary value problem, involving a symmetric hyperbolic system, must satisfy. We first use these stability criteria to show the instability of the Maxwell boundary conditions proposed by Grad (Commun Pure Appl Math 2(4):331-407, 1949). We then recognise a special block structure of the moment equations which arises due to the recursion relations and the orthogonality of the Hermite polynomials; the block structure will help us in formulating stable boundary conditions for an arbitrary order Hermite discretization of the Boltzmann equation. The formulation of stable boundary conditions relies upon an Onsager matrix which will be constructed such that the newly proposed boundary conditions stay close to the Maxwell boundary conditions at least in the lower order moments.

Persistence and stability of fish community structure in a southwest New York stream

USGS Publications Warehouse

Hansen, Michael J.; Ramm, Carl W.

1994-01-01

We used multivariate and nonparametric statistics to examine persistence and stability of fish species in the upper 43 km of French Creek, New York. Species occurred in upstream and downstream groups in 1937 that persisted in 1979. However, the downstream group expanded its range in the drainage from 1937 to 1979 at the expense of the upstream group. A dam prevented further upstream expansion of the downstream group. Ranks of species abundances were stable, as tests of group similarity were significant. The abundances and distributions of benthic species were stable across seven sampling dates in 1980 despite several floods and repeated removals by sampling that could have altered community structure. We conclude that the fish community in French Creek persisted and was stable over the 42-yr interval, 1937-1979, and that abundances of benthic species were stable in summer 1980.

Multifunctional Binary Monolayers Ge xP y: Tunable Band Gap, Ferromagnetism, and Photocatalyst for Water Splitting.

PubMed

Li, Pengfei; Zhang, Wei; Li, Dongdong; Liang, Changhao; Zeng, Xiao Cheng

2018-06-04

The most stable structures of two-dimensional Ge x P y and Ge x As y monolayers with different stoichiometries (e.g., GeP, GeP 2 , and GeP 3 ) are explored systematically through the combination of the particle-swarm optimization technique and density functional theory optimization. For GeP 3 , we show that the newly predicted most stable C2/ m structure is 0.16 eV/atom lower in energy than the state-of-the-art P3̅m1 structure reported previously ( Nano Lett. 2017, 17, 1833). The computed electronic band structures suggest that all the stable and metastable monolayers of Ge x P y are semiconductors with highly tunable band gaps under the biaxial strain, allowing strain engineering of their band gaps within nearly the whole visible-light range. More interestingly, the hole doping can convert the C2/ m GeP 3 monolayer from nonmagnetic to ferromagnetic because of its unique valence band structure. For the GeP 2 monolayer, the predicted most stable Pmc2 1 structure is a (quasi) direct-gap semiconductor that possesses a high electron mobility of ∼800 cm 2 V -1 s -1 along the k a direction, which is much higher than that of MoS 2 (∼200 cm 2 V -1 s -1 ). More importantly, the Pmc2 1 GeP 2 monolayer not only can serve as an n-type channel material in field-effect transistors but also can be an effective catalyst for splitting water.

Structure of the thermally stable Zika virus.

PubMed

Kostyuchenko, Victor A; Lim, Elisa X Y; Zhang, Shuijun; Fibriansah, Guntur; Ng, Thiam-Seng; Ooi, Justin S G; Shi, Jian; Lok, Shee-Mei

2016-05-19

Zika virus (ZIKV), formerly a neglected pathogen, has recently been associated with microcephaly in fetuses, and with Guillian-Barré syndrome in adults. Here we present the 3.7 Å resolution cryo-electron microscopy structure of ZIKV, and show that the overall architecture of the virus is similar to that of other flaviviruses. Sequence and structural comparisons of the ZIKV envelope (E) protein with other flaviviruses show that parts of the E protein closely resemble the neurovirulent West Nile and Japanese encephalitis viruses, while others are similar to dengue virus (DENV). However, the contribution of the E protein to flavivirus pathobiology is currently not understood. The virus particle was observed to be structurally stable even when incubated at 40 °C, in sharp contrast to the less thermally stable DENV. This is also reflected in the infectivity of ZIKV compared to DENV serotypes 2 and 4 (DENV2 and DENV4) at different temperatures. The cryo-electron microscopy structure shows a virus with a more compact surface. This structural stability of the virus may help it to survive in the harsh conditions of semen, saliva and urine. Antibodies or drugs that destabilize the structure may help to reduce the disease outcome or limit the spread of the virus.

Development of the Muscle Appearance Satisfaction Scale: a self-report measure for the assessment of muscle dysmorphia symptoms.

PubMed

Mayville, Stephen B; Williamson, Donald A; White, Marney A; Netemeyer, Richard G; Drab, Danae L

2002-12-01

Muscle dysmorphia has recently been described as a variant of body dysmorphic disorder that involves an intense preoccupation with one's perceived lack of muscle size. Currently, no assessment measures specific to the cognitive, affective, and behavioral dimensions of the construct of muscle dysmorphia have been published. To address this need, the authors developed the Muscle Appearance Satisfaction Scale (MASS), a brief 19-item self-report measure for the assessment of muscle dysmorphia symptoms. Psychometric evaluation of the MASS across two samples of male weight lifting participants (total N = 372) revealed a stable five-factor structure. An evaluation of factor content resulted in the following factor labels: Bodybuilding Dependence, Muscle Checking, Substance Use, Injury, and Muscle Satisfaction. Internal consistency, test-retest reliability, and construct validity were established with the MASS total score and its subscales. The authors believe the MASS will be a useful measure for research and applied work relating to muscle dysmorphia.

Lay perceptions of current and future health, the causes of illness, and the nature of recovery: explaining health and illness in Malaysia.

PubMed

Swami, Viren; Arteche, Adriane; Chamorro-Premuzic, Tomas; Maakip, Ismail; Stanistreet, Debbi; Furnham, Adrian

2009-09-01

This study examined beliefs about the causes and determinants of health, illness, and recovery in an opportunistic sample from Malaysia. In all, 371 women and 350 men completed the Health and Illness Scale, a 124-item scale that examined beliefs about current and future health, and beliefs about the causes of illness and recovery. Each of the four subscales of the Health Illness Scale were factor analysed to reveal the underlying structure. Results showed the emergence of a number of distinct factors in the case of each subscale, of which environmental, life-style, psychological, religious, and fate-related factors were fairly stable across subscales. Results also showed a number of differences in beliefs between religious groups, and that religiosity and sex were the strongest predictors of beliefs across the four subscales. The results are discussed in terms of the available cross-cultural literature on lay beliefs about health.

Stable isotopes in mineralogy

USGS Publications Warehouse

O'Neil, J.R.

1977-01-01

Stable isotope fractionations between minerals are functions of the fundamental vibrational frequencies of the minerals and therefore bear on several topics of mineralogical interest. Isotopic compositions of the elements H, C, O, Si, and S can now be determined routinely in almost any mineral. A summary has been made of both published and new results of laboratory investigations, analyses of natural materials, and theoretical considerations which bear on the importance of temperature, pressure, chemical composition and crystal structure to the isotopic properties of minerals. It is shown that stable isotope studies can sometimes provide evidence for elucidating details of crystal structure and can be a powerful tool for use in tracing the reaction paths of mineralogical reactions. ?? 1977 Springer-Verlag.

TGF-β1 induces the formation of vascular-like structures in embryoid bodies derived from human embryonic stem cells.

PubMed

Wang, Yan; Qian, DE-Jian; Zhong, Wen-Yu; Lu, Jun-Hong; Guo, Xiang-Kai; Cao, Yi-Lin; Liu, Ju

2014-07-01

Human embryonic stem cells (ESCs) can differentiate into endothelial cells in response to stimuli from extracellular cytokines. Transforming growth factor (TGF)-β1 signaling is involved in stem cell renewal and vascular development. Previously, human ESCs were isolated from inner cell mass and a stable ESC line was developed. In the present study, the effects of extracellular TGF-β1 were investigated on human ESC-derived embryoid bodies (EB) in suspension. The structures of the EBs were analyzed with light and electron microscopy, while the cellular composition of the EBs was examined via the expression levels of specific markers. Vascular-like tubular structures and cardiomyocyte-like beating cells were observed in the EBs at day 3 and 8, respectively. The frequencies of vascular-like structures and beating cells in the TGF-β1 treated group were significantly higher compared with the control group (84.31 vs. 12.77%; P<0.001; 37.25 vs. 8.51%; P<0.001, respectively). Electron microscopy revealed the presence of lumens and gap junctions in the sections of the tubular structures. Semiquantitative polymerase chain reaction revealed elevated expression levels of CD31 and fetal liver kinase-1 in EBs cultured with TGF-β1. In addition, extensive staining of von Willebrand factor was observed in the vascular-like structures of TGF-β1-treated EBs. Therefore, the results of the present study may aid the understanding of the underlying mechanisms of human ESC differentiation and improve the methods of propagating specific cell types for the clinical therapy of cardiovascular diseases.

Theoretical prediction of a new stable structure of Au28(SR)20 cluster

NASA Astrophysics Data System (ADS)

Sun, Xiangxiang; Wang, Pu; Xiong, Lin; Pei, Yong

2018-07-01

A new stable structure of Au28(SR)20 cluster is predicted, which has the same gold core as two known structures but different Au-S framework. The new Au28(SR)20 cluster is proposed to be a key link in the evolution of Au22(SR)18, Au34(SR)22 and Au40(SR)24 clusters. The four clusters belong to a homogenous Au16+6N(SR)16+2N series (N = 1-4). The relative stabilities of the new Au28 isomer structure were confirmed by density functional theory calculations including dispersion corrections (DFT-D). It is found that upon protection of certain SR ligands, the new isomer structure has lower or comparable energies to two known cluster structures.

Rift Valley fever phlebovirus NSs protein core domain structure suggests molecular basis for nuclear filaments

PubMed Central

Miller, Ona K; Potter, Jane A; Vijayakrishnan, Swetha; Bhella, David; Naismith, James H; Elliott, Richard M

2017-01-01

Rift Valley fever phlebovirus (RVFV) is a clinically and economically important pathogen increasingly likely to cause widespread epidemics. RVFV virulence depends on the interferon antagonist non-structural protein (NSs), which remains poorly characterized. We identified a stable core domain of RVFV NSs (residues 83–248), and solved its crystal structure, a novel all-helical fold organized into highly ordered fibrils. A hallmark of RVFV pathology is NSs filament formation in infected cell nuclei. Recombinant virus encoding the NSs core domain induced intranuclear filaments, suggesting it contains all essential determinants for nuclear translocation and filament formation. Mutations of key crystal fibril interface residues in viruses encoding full-length NSs completely abrogated intranuclear filament formation in infected cells. We propose the fibrillar arrangement of the NSs core domain in crystals reveals the molecular basis of assembly of this key virulence factor in cell nuclei. Our findings have important implications for fundamental understanding of RVFV virulence. PMID:28915104

Rift Valley fever phlebovirus NSs protein core domain structure suggests molecular basis for nuclear filaments.

PubMed

Barski, Michal; Brennan, Benjamin; Miller, Ona K; Potter, Jane A; Vijayakrishnan, Swetha; Bhella, David; Naismith, James H; Elliott, Richard M; Schwarz-Linek, Ulrich

2017-09-15

Rift Valley fever phlebovirus (RVFV) is a clinically and economically important pathogen increasingly likely to cause widespread epidemics. RVFV virulence depends on the interferon antagonist non-structural protein (NSs), which remains poorly characterized. We identified a stable core domain of RVFV NSs (residues 83-248), and solved its crystal structure, a novel all-helical fold organized into highly ordered fibrils. A hallmark of RVFV pathology is NSs filament formation in infected cell nuclei. Recombinant virus encoding the NSs core domain induced intranuclear filaments, suggesting it contains all essential determinants for nuclear translocation and filament formation. Mutations of key crystal fibril interface residues in viruses encoding full-length NSs completely abrogated intranuclear filament formation in infected cells. We propose the fibrillar arrangement of the NSs core domain in crystals reveals the molecular basis of assembly of this key virulence factor in cell nuclei. Our findings have important implications for fundamental understanding of RVFV virulence.

SnoN Stabilizes the SMAD3/SMAD4 Protein Complex

PubMed Central

Walldén, Karin; Nyman, Tomas; Hällberg, B. Martin

2017-01-01

TGF-β signaling regulates cellular processes such as proliferation, differentiation and apoptosis through activation of SMAD transcription factors that are in turn modulated by members of the Ski-SnoN family. In this process, Ski has been shown to negatively modulate TGF-β signaling by disrupting active R-SMAD/Co-SMAD heteromers. Here, we show that the related regulator SnoN forms a stable complex with the R-SMAD (SMAD3) and the Co-SMAD (SMAD4). To rationalize this stabilization at the molecular level, we determined the crystal structure of a complex between the SAND domain of SnoN and the MH2-domain of SMAD4. This structure shows a binding mode that is compatible with simultaneous coordination of R-SMADs. Our results show that SnoN, and SMAD heteromers can form a joint structural core for the binding of other transcription modulators. The results are of fundamental importance for our understanding of the molecular mechanisms behind the modulation of TGF-β signaling. PMID:28397834

SnoN Stabilizes the SMAD3/SMAD4 Protein Complex.

PubMed

Walldén, Karin; Nyman, Tomas; Hällberg, B Martin

2017-04-11

TGF-β signaling regulates cellular processes such as proliferation, differentiation and apoptosis through activation of SMAD transcription factors that are in turn modulated by members of the Ski-SnoN family. In this process, Ski has been shown to negatively modulate TGF-β signaling by disrupting active R-SMAD/Co-SMAD heteromers. Here, we show that the related regulator SnoN forms a stable complex with the R-SMAD (SMAD3) and the Co-SMAD (SMAD4). To rationalize this stabilization at the molecular level, we determined the crystal structure of a complex between the SAND domain of SnoN and the MH2-domain of SMAD4. This structure shows a binding mode that is compatible with simultaneous coordination of R-SMADs. Our results show that SnoN, and SMAD heteromers can form a joint structural core for the binding of other transcription modulators. The results are of fundamental importance for our understanding of the molecular mechanisms behind the modulation of TGF-β signaling.

Thermodynamic behavior of glassy state of structurally related compounds.

PubMed

Kaushal, Aditya Mohan; Bansal, Arvind Kumar

2008-08-01

Thermodynamic properties of amorphous pharmaceutical forms are responsible for enhanced solubility as well as poor physical stability. The present study was designed to investigate the differences in thermodynamic parameters arising out of disparate molecular structures and associations for four structurally related pharmaceutical compounds--celecoxib, valdecoxib, rofecoxib, and etoricoxib. Conventional and modulated temperature differential scanning calorimetry were employed to study glass forming ability and thermodynamic behavior of the glassy state of model compounds. Glass transition temperature of four glassy compounds was in a close range of 327.6-331.8 K, however, other thermodynamic parameters varied considerably. Kauzmann temperature, strength parameter and fragility parameter showed rofecoxib glass to be most fragile of the four compounds. Glass forming ability of the compounds fared similar in the critical cooling rate experiments, suggesting that different factors were determining the glass forming ability and subsequent behavior of the compounds in glassy state. A comprehensive understanding of such thermodynamic facets of amorphous form would help in rationalizing the approaches towards development of stable glassy pharmaceuticals.

Experimental and theoretical IR and Raman spectra of picolinic, nicotinic and isonicotinic acids

NASA Astrophysics Data System (ADS)

Koczoń, P.; Dobrowolski, J. Cz.; Lewandowski, W.; Mazurek, A. P.

2003-07-01

The experimental and theoretical (B3PW91/6-311++G**) vibrational (IR and Raman) spectra of picolinic, nicotinic and isonicotinic acids (pyridine-2-, -3-, and -4-carboxylic acid, respectively) were studied. Three stable calculated structures were found for picolinic acid: the structure with intramolecular hydrogen COOH⋯N bond, and the two without hydrogen bond. For the nicotinic acid two stable theoretical structures differ in orientation of the COOH group with respect to the nitrogen atom, whereas for the isonicotinic acid only one form was stable. The theoretical vibrational spectra of the three acids were interpreted by means of potential energy distributions (PEDs) using VEDA 3 program. Next, selected experimental bands were assigned based on the scaled theoretical wavenumbers. Finally, the wavenumbers and intensities for the three isomeric acids were compared and discussed in terms of location of the carboxylic group.

A gender perspective on sleeplessness behavior, effects of sleep loss, and coping resources in patients with stable coronary artery disease.

PubMed

Edéll-Gustafsson, Ulla; Svanborg, Eva; Swahn, Eva

2006-01-01

The primary aim of this study was to systematically compare perceived sleep quality, sleeplessness behavior, sense of mastery, self-esteem, depression, subjective health, and effects of sleep loss in men and women with stable coronary artery disease (CAD). Further aims were to determine possible predictors of poor sleep quality and sense of mastery, as well as the consequences of too little sleep. Comparative-correlation and predictive design were used. Patients with a history of stable angina pectoris scheduled to undergo coronary angiography at Linköping University Hospital in Sweden were included. There were 47 women and 88 men (mean age 62.4 years) with CAD. Structured interviews using validated questionnaires covered sleep quality and sleep habits, effects of sleep loss, psychologic resources, and depression. Multiple stepwise regression analysis showed that sleeplessness behavior, depressed mood, female gender, and pharmacologic treatments with inflammation inhibitors significantly (P<.0001) accounted for the variance of poorer sleep quality. The analysis also showed that the following factors in descending order significantly accounted (P<.0001) for the outcome of sleep quality: inability to feel refreshed by sleep, difficulty in maintaining sleep, gastrointestinal problems, too little sleep, final morning awakening time, sleep onset latency, lying down because of daytime tiredness, and daytime physical tiredness. Compared with men, women with stable CAD may be especially at risk of experiencing poor sleep quality, even when sleeplessness behavior and pharmacologic treatments with inflammation inhibitors are controlled. It is also possible that they may be more at risk of depressed mood.

Longevity of Compositionally Stratified Layers in Ice Giants

NASA Astrophysics Data System (ADS)

Friedson, A. J.

2017-12-01

In the hydrogen-rich atmospheres of gas giants, a decrease with radius in the mixing ratio of a heavy species (e.g. He, CH4, H2O) has the potential to produce a density stratification that is convectively stable if the heavy species is sufficiently abundant. Formation of stable layers in the interiors of these planets has important implications for their internal structure, chemical mixing, dynamics, and thermal evolution, since vertical transport of heat and constituents in such layers is greatly reduced in comparison to that in convecting layers. Various processes have been suggested for creating compositionally stratified layers. In the interiors of Jupiter and Saturn, these include phase separation of He from metallic hydrogen and dissolution of dense core material into the surrounding metallic-H envelope. Condensation of methane and water has been proposed as a mechanism for producing stable zones in the atmospheres of Saturn and the ice giants. However, if a stably stratified layer is formed adjacent to an active region of convection, it may be susceptible to progressive erosion as the convection intrudes and entrains fluid into the unstable envelope. We discuss the principal factors that control the rate of entrainment and associated erosion and present a specific example concerning the longevity of stable layers formed by condensation of methane and water in Uranus and Neptune. We also consider whether the temporal variability of such layers may engender episodic behavior in the release of the internal heat of these planets. This research is supported by a grant from the NASA Solar System Workings Program.

The Polish MacNew heart disease heath-related quality of life questionnaire: a validation study.

PubMed

Moryś, Joanna M; Höfer, Stefan; Rynkiewicz, Andrzej; Oldridge, Neil Bryan

2015-01-01

The MacNew health-related quality of life questionnaire was designed to assess feelings about how heart disease affects their daily physical, emotional and social functioning in patients with 1 of the 3 major coronary artery diagnoses, stable coronary artery disease (CAD) with angina, ST-elevation myocardial infarction (STEMI), and ischemic heart failure (HF). The aim of this study was to determine the reliability and validity of the Polish version of the MacNew in patients with CAD. Patients with CAD completed a self-report sociodemographic and clinical ques-tionnaire: the MacNew, the Short-Form 36 Health Survey, and HADS at baseline; 10% of the patients completed each questionnaire 2 weeks later. We studied patients with stable CAD with angina (n = 115), with STEMI (n = 112), and with ischemic HF (n = 105). Internal consistency reliability was demonstrated with Cronbach's a from 0.86 to 0.95 for the MacNew global scale and subscales. The original 3-factor structure was confirmed for the Polish version of the MacNew explaining 53.5% of the variance. Convergent validity of similar MacNew and SF-36 subscales was confirmed in the total group and in each diagnosis. Discriminant validity with the SF-36 health transition was fully confirmed in the total group and in patients with HF and partially confirmed in patients with stable CAD with angina or myocardial infarction. The Polish MacNew health-related quality of life questionnaire can be recommended in patients with stable CAD with angina, myocardial infarction and HF.

Electrotransfection of Polyamine Folded DNA Origami Structures.

PubMed

Chopra, Aradhana; Krishnan, Swati; Simmel, Friedrich C

2016-10-12

DNA origami structures are artificial molecular nanostructures in which DNA double helices are forced into a closely packed configuration by a multitude of DNA strand crossovers. We show that three different types of origami structures (a flat sheet, a hollow tube, and a compact origami block) can be formed in magnesium-free buffer solutions containing low (<1 mM) concentrations of the condensing agent spermidine. Much like in DNA condensation, the amount of spermidine required for origami folding is proportional to the DNA concentration. At excessive amounts, the structures aggregate and precipitate. In contrast to origami structures formed in conventional buffers, the resulting structures are stable in the presence of high electric field pulses, such as those commonly used for electrotransfection experiments. We demonstrate that spermidine-stabilized structures are stable in cell lysate and can be delivered into mammalian cells via electroporation.

Design and operation of a continuous 13C and 15N labeling chamber for uniform or differential, metabolic and structural, plant tissue isotope labeling

USDA-ARS?s Scientific Manuscript database

Tracing heavy stable isotopes from plant material through the ecosystem provides the most sensitive information about ecosystem processes; from CO2 fluxes and soil organic matter formation to small-scale stable-isotope biomarker probing. Coupling multiple stable isotopes such as 13C with 15N, 18O o...

Highly efficient birefringent quarter-wave plate based on all-dielectric metasurface and graphene

NASA Astrophysics Data System (ADS)

Owiti, Edgar O.; Yang, Hanning; Liu, Peng; Ominde, Calvine F.; Sun, Xiudong

2018-07-01

All-dielectric metasurfaces offer remarkable properties including high efficiency and flexible control of the optical response. However, extreme, narrow bandwidth is a limitation that lowers applicability of these structures in photonic sensing applications. In this work, we numerically design and propose a switchable quarter-wave plate by hybridizing an all-dielectric metasurface with graphene. By using a single layer of graphene between a highly refractive index silicon and a silica substrate, the transmissive resonance is enhanced and broadened. Additionally, integrating graphene with silicon effectively modulates the Q-factor and the trapped magnetic modes in the silicon. A stable birefringence output is obtained and manipulated through the structure dimensions and the Fermi energy of graphene. A 95% polarization conversion ratio is achieved through converting linearly polarized light into circularly polarized light, and a 96% ellipticity ratio is obtained at the resonance wavelength. The structure is compact and has an ultrathin design thickness of 0 . 1 λ, in the telecommunication region. The above properties are essential for integration into photonic sensing devices and the structure has potential for compatibility with the CMOS devices.

Design and Nuclear Magnetic Resonance (NMR) Structure Determination of the Second Extracellular Immunoglobulin Tyrosine Kinase A (TrkAIg2) Domain Construct for Binding Site Elucidation in Drug Discovery

PubMed Central

2014-01-01

The tyrosine kinase A (TrkA) receptor is a validated therapeutic intervention point for a wide range of conditions. TrkA activation by nerve growth factor (NGF) binding the second extracellular immunoglobulin (TrkAIg2) domain triggers intracellular signaling cascades. In the periphery, this promotes the pain phenotype and, in the brain, cell survival or differentiation. Reproducible structural information and detailed validation of protein–ligand interactions aid drug discovery. However, the isolated TrkAIg2 domain crystallizes as a β-strand-swapped dimer in the absence of NGF, occluding the binding surface. Here we report the design and structural validation by nuclear magnetic resonance spectroscopy of the first stable, biologically active construct of the TrkAIg2 domain for binding site confirmation. Our structure closely mimics the wild-type fold of TrkAIg2 in complex with NGF (1WWW.pdb), and the 1H–15N correlation spectra confirm that both NGF and a competing small molecule interact at the known binding interface in solution. PMID:25454499

Long-lived groupers require structurally stable reefs in the face of repeated climate change disturbances

NASA Astrophysics Data System (ADS)

Karkarey, R.; Kelkar, N.; Lobo, A. Savio; Alcoverro, T.; Arthur, R.

2014-06-01

Benthic recovery from climate-related disturbances does not always warrant a commensurate functional recovery for reef-associated fish communities. Here, we examine the distribution of benthic groupers (family Serranidae) in coral reef communities from the Lakshadweep archipelago (Arabian Sea) in response to structural complexity and long-term habitat stability. These coral reefs that have been subject to two major El Niño Southern Oscillation-related coral bleaching events in the last decades (1998 and 2010). First, we employ a long-term (12-yr) benthic-monitoring dataset to track habitat structural stability at twelve reef sites in the archipelago. Structural stability of reefs was strongly driven by exposure to monsoon storms and depth, which made deeper and more sheltered reefs on the eastern aspect more stable than the more exposed (western) and shallower reefs. We surveyed groupers (species richness, abundance, biomass) in 60 sites across the entire archipelago, representing both exposures and depths. Sites were selected along a gradient of structural complexity from very low to high. Grouper biomass appeared to vary with habitat stability with significant differences between depth and exposure; sheltered deep reefs had a higher grouper biomass than either sheltered shallow or exposed (deep and shallow) reefs. Species richness and abundance showed similar (though not significant) trends. More interestingly, average grouper biomass increased exponentially with structural complexity, but only at the sheltered deep (high stability) sites, despite the availability of recovered structure at exposed deep and shallow sites (lower-stability sites). This trend was especially pronounced for long-lived groupers (life span >10 yrs). These results suggest that long-lived groupers may prefer temporally stable reefs, independent of the local availability of habitat structure. In reefs subject to repeated disturbances, the presence of structurally stable reefs may be critical as refuges for functionally important, long-lived species like groupers.

The Protective Antigen Component of Anthrax Toxin Forms Functional Octameric Complexes

PubMed Central

Kintzer, Alexander F.; Thoren, Katie L.; Sterling, Harry J.; Dong, Ken C.; Feld, Geoffrey K.; Tang, Iok I.; Zhang, Teri T.; Williams, Evan R.; Berger, James M.; Krantz, Bryan A.

2009-01-01

The assembly of bacterial toxins and virulence factors is critical to their function, but the regulation of assembly during infection has not been studied. We begin to address this question using anthrax toxin as a model. The protective antigen (PA) component of the toxin assembles into ring-shaped homooligomers that bind the two other enzyme components of the toxin, lethal factor (LF) and edema factor (EF), to form toxic complexes. To disrupt the host, these toxic complexes are endocytosed, such that the PA oligomer forms a membrane-spanning channel that LF and EF translocate through to enter the cytosol. We show using single-channel electrophysiology that PA channels contain two populations of conductance states, which correspond with two different PA pre-channel oligomers observed by electron microscopy—the well-described heptamer and a novel octamer. Mass spectrometry demonstrates that the PA octamer binds four LFs, and assembly routes leading to the octamer are populated with even-numbered, dimeric and tetrameric, PA intermediates. Both heptameric and octameric PA complexes can translocate LF and EF with similar rates and efficiencies. Here we also report a 3.2-Å crystal structure of the PA octamer. The octamer comprises ∼20−30% of the oligomers on cells, but outside of the cell, the octamer is more stable than the heptamer under physiological pH. Thus the PA octamer is a physiological, stable, and active assembly state capable of forming lethal toxins that may withstand the hostile conditions encountered in the bloodstream. This assembly mechanism may provide a novel means to control cytotoxicity. PMID:19627991

[Responses of alpine grassland landscape in the source region of Shule River Basin to topographical factors and frozen ground types].

PubMed

Chen, Jian-Jun; Yi, Shu-Hua; Qin, Yu; Wang, Xiao-Yun

2014-06-01

This paper retrieved the fractional vegetation cover of alpine grassland in the source region of the Shule River Basin based on Chinese environmental satellite (HJ-1A/1B) images and field data, and analyzed the response of the vegetation cover to topographic factors and types of frozen ground. The results showed that the vegetation coverage of this region was low with large spatial heterogeneity and high degree of dispersion. The landscape consisted mainly of non-vegetation surface types, eg. ice, snow, the bare rock gravel land and bare land. Slopes and aspects were the main limiting factors of vegetation distribution. The average vegetation coverage decreased with the increase of slope. The average vegetation coverage was the lowest on the sunny slope, and the highest on the shady slope. There were significant differences of vegetation coverage among different types of frozen ground. The distribution of vegetation coverage presented a reversed "U" curve trend by extremely stable permafrost, stable permafrost, sub-stable permafrost, transition permafrost, unstable permafrost and seasonal frost, and the average vegetation coverage was the highest in the sub-stable permafrost.

A high-throughput exploration of magnetic materials by using structure predicting methods

NASA Astrophysics Data System (ADS)

Arapan, S.; Nieves, P.; Cuesta-López, S.

2018-02-01

We study the capability of a structure predicting method based on genetic/evolutionary algorithm for a high-throughput exploration of magnetic materials. We use the USPEX and VASP codes to predict stable and generate low-energy meta-stable structures for a set of representative magnetic structures comprising intermetallic alloys, oxides, interstitial compounds, and systems containing rare-earths elements, and for both types of ferromagnetic and antiferromagnetic ordering. We have modified the interface between USPEX and VASP codes to improve the performance of structural optimization as well as to perform calculations in a high-throughput manner. We show that exploring the structure phase space with a structure predicting technique reveals large sets of low-energy metastable structures, which not only improve currently exiting databases, but also may provide understanding and solutions to stabilize and synthesize magnetic materials suitable for permanent magnet applications.

Influence of heating procedures on the surface structure of stabilized polyacrylonitrile fibers

NASA Astrophysics Data System (ADS)

Zhao, Rui-Xue; Sun, Peng-fei; Liu, Rui-jian; Ding, Zhan-hui; Li, Xiang-shan; Liu, Xiao-yang; Zhao, Xu-dong; Gao, Zhong-min

2018-03-01

The stabilized polyacrylonitrile (PAN) fibers were obtained after heating the precursor PAN fibers under air atmosphere by different procedures. The surface structures and compositions of as-prepared stabilized PAN fibers have been investigated by SEM, SSNMR, XPS and Raman spectroscopy. The results show that 200 °C, 220 °C, 250 °C, and 280 °C are key temperatures for the preparation of stabilized PAN fibers. The effect of heating gradient on the structure of stabilized PAN fibers has been studied. The possible chemical structural formulas for the PAN fibers is provided, which include the stable and unstable structure. The stable structure (α-type) could endure the strong chemical reactions and the unstable structure (β- or γ-type) could mitigate the drastic oxidation reactions. The inferences of chemical formula of stabilized PAN fibers are benefit to the design of appropriate surface structure for the production for high quality carbon fibers.

Clustering algorithms for identifying core atom sets and for assessing the precision of protein structure ensembles.

PubMed

Snyder, David A; Montelione, Gaetano T

2005-06-01

An important open question in the field of NMR-based biomolecular structure determination is how best to characterize the precision of the resulting ensemble of structures. Typically, the RMSD, as minimized in superimposing the ensemble of structures, is the preferred measure of precision. However, the presence of poorly determined atomic coordinates and multiple "RMSD-stable domains"--locally well-defined regions that are not aligned in global superimpositions--complicate RMSD calculations. In this paper, we present a method, based on a novel, structurally defined order parameter, for identifying a set of core atoms to use in determining superimpositions for RMSD calculations. In addition we present a method for deciding whether to partition that core atom set into "RMSD-stable domains" and, if so, how to determine partitioning of the core atom set. We demonstrate our algorithm and its application in calculating statistically sound RMSD values by applying it to a set of NMR-derived structural ensembles, superimposing each RMSD-stable domain (or the entire core atom set, where appropriate) found in each protein structure under consideration. A parameter calculated by our algorithm using a novel, kurtosis-based criterion, the epsilon-value, is a measure of precision of the superimposition that complements the RMSD. In addition, we compare our algorithm with previously described algorithms for determining core atom sets. The methods presented in this paper for biomolecular structure superimposition are quite general, and have application in many areas of structural bioinformatics and structural biology.

Dynamics of the Extended String-Like Interaction of TFIIE with the p62 Subunit of TFIIH.

PubMed

Okuda, Masahiko; Higo, Junichi; Komatsu, Tadashi; Konuma, Tsuyoshi; Sugase, Kenji; Nishimura, Yoshifumi

2016-09-06

General transcription factor II E (TFIIE) contains an acid-rich region (residues 378-393) in its α-subunit, comprising 13 acidic and two hydrophobic (Phe387 and Val390) residues. Upon binding to the p62 subunit of TFIIH, the acidic region adopts an extended string-like structure on the basic groove of the pleckstrin homology domain (PHD) of p62, and inserts Phe387 and Val390 into two shallow pockets in the groove. Here, we have examined the dynamics of this interaction by NMR and molecular dynamics (MD) simulations. Although alanine substitution of Phe387 and/or Val390 greatly reduced binding to PHD, the binding mode of the mutants was similar to that of the wild-type, as judged by the chemical-shift changes of the PHD. NMR relaxation dispersion profiles of the interaction exhibited large amplitudes for residues in the C-terminal half-string in the acidic region (Phe387, Glu388, Val390, Ala391, and Asp392), indicating a two-site binding mode: one corresponding to the final complex structure, and one to an off-pathway minor complex. To probe the off-pathway complex structure, an atomically detailed free-energy landscape of the binding mode was computed by all-atom multicanonical MD. The most thermodynamically stable cluster corresponded to the final complex structure. One of the next stable clusters was the off-pathway structure cluster, showing the reversed orientation of the C-terminal half-string on the PHD groove, as compared with the final structure. MD calculations elucidated that the C-terminal half-acidic-string forms encounter complexes mainly around the positive groove region with nearly two different orientations of the string, parallel and antiparallel to the final structure. Interestingly, the most encountered complexes exhibit a parallel-like orientation, suggesting that the string has a tendency to bind around the groove in the proper orientation with the aid of Phe387 and/or Val390 to proceed smoothly to the final complex structure. Copyright © 2016 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Synthesis and characterization of mesoporous ceria/alumina nanocomposite materials via mixing of the corresponding ceria and alumina gel precursors.

PubMed

Khalil, Kamal M S

2007-03-01

Mesoporous ceria/alumina, CeO(2)/Al(2)O(3), composites containing 10, 20 and 30% (w/w) ceria were prepared by a novel gel mixing method. In the method, ceria gel (formed via hydrolysis of ammonium cerium(IV) nitrate by aqueous ammonium carbonate solution) and alumina gel (formed via controlled hydrolysis of aluminum tri-isopropoxide) were mixed together. The mixed gel was subjected to subsequent drying and calcination for 3 h at 400, 600, 800 and 1000 degrees C. The uncalcined (dried at 110 degrees C) and the calcined composites were investigated by different techniques including TGA, DSC, FTIR, XRD, SEM and nitrogen adsorption/desorption isotherms. Results indicated that composites calcined for 3 h at 800 degrees C mainly kept amorphous alumina structure and gamma-alumina formed only upon calcinations at 1000 degrees C. On the other hand, CeO(2) was found to crystallize in the common ceria, cerinite, phase and it kept this structure over the entire calcination range (400-1000 degrees C). Therefore, high surface areas, stable surface textures, and non-aggregated nano-sized ceria dispersions were obtained. A systematic texture change based on ceria ratio was observed, however in all cases mesoporous composite materials exposing thermally stable texture and structure were obtained. The presented method produces composite ceria/alumina materials that suit different applications in the field of catalysis and membranes technology, and throw some light on physicochemical factors that determine textural morphology and thermal stability of such important composite.

Stability of Core Language Skill across the First Decade of Life in Children at Biological and Social Risk

PubMed Central

Bornstein, Marc H.; Hahn, Chun-Shin; Putnick, Diane L.

2016-01-01

Background Command of language is a fundamental skill, a cornerstone of multiple cognitive and socioemotional aspects of development, and a necessary ingredient of successful adjustment and functioning in society. Little is known about the developmental stability of language in at-risk youth or which biological and social risk factors moderate stability. Methods This four-wave 10-year prospective longitudinal study evaluated stability of core language skill in 1780 children in varying categories of biological and social risk in a multiage, multidomain, multimeasure, and multireporter framework. Results Structural equation modeling supported loadings of diverse age-appropriate measures of child language on single latent variables of core language skill at 15 and 25 months and 5 and 11 years, respectively. Core language skill was stable over the first decade of life; significant and comparable stability coefficients were obtained for children with diverse biological and social risks, including poor health, welfare status, teen motherhood, ethnicity, gender, birth order, and families that changed in income and maternal education over the study period; stability in language was strong even accounting for child nonverbal intelligence and social competence, maternal education and language, and the family home environment. Conclusions Core language skill varies in stability with age but is robustly stable in children regardless of multiple biological and social risk factors. PMID:27605246

Human bone perivascular niche-on-a-chip for studying metastatic colonization.

PubMed

Marturano-Kruik, Alessandro; Nava, Michele Maria; Yeager, Keith; Chramiec, Alan; Hao, Luke; Robinson, Samuel; Guo, Edward; Raimondi, Manuela Teresa; Vunjak-Novakovic, Gordana

2018-02-06

Eight out of 10 breast cancer patients die within 5 years after the primary tumor has spread to the bones. Tumor cells disseminated from the breast roam the vasculature, colonizing perivascular niches around blood capillaries. Slow flows support the niche maintenance by driving the oxygen, nutrients, and signaling factors from the blood into the interstitial tissue, while extracellular matrix, endothelial cells, and mesenchymal stem cells regulate metastatic homing. Here, we show the feasibility of developing a perfused bone perivascular niche-on-a-chip to investigate the progression and drug resistance of breast cancer cells colonizing the bone. The model is a functional human triculture with stable vascular networks within a 3D native bone matrix cultured on a microfluidic chip. Providing the niche-on-a-chip with controlled flow velocities, shear stresses, and oxygen gradients, we established a long-lasting, self-assembled vascular network without supplementation of angiogenic factors. We further show that human bone marrow-derived mesenchymal stem cells, which have undergone phenotypical transition toward perivascular cell lineages, support the formation of capillary-like structures lining the vascular lumen. Finally, breast cancer cells exposed to interstitial flow within the bone perivascular niche-on-a-chip persist in a slow-proliferative state associated with increased drug resistance. We propose that the bone perivascular niche-on-a-chip with interstitial flow promotes the formation of stable vasculature and mediates cancer cell colonization.

Chemically stable perovskites as cathode materials for solid oxide fuel cells: La-doped Ba0.5Sr0.5Co0.8Fe0.2O(3-δ).

PubMed

Kim, Junyoung; Choi, Sihyuk; Jun, Areum; Jeong, Hu Young; Shin, Jeeyoung; Kim, Guntae

2014-06-01

Ba0.5Sr0.5Co0.8Fe0.2O(3-δ) (BSCF) has won tremendous attention as a cathode material for intermediate-temperature solid-oxide fuel cells (IT-SOFC) on the basis of its fast oxygen-ion transport properties. Nevertheless, wide application of BSCF is impeded by its phase instabilities at intermediate temperature. Here we report on a chemically stable SOFC cathode material, La0.5Ba0.25Sr0.25Co0.8Fe0.2O(3-δ) (LBSCF), prepared by strategic approaches using the Goldschmidt tolerance factor. The tolerance factors of LBSCF and BSCF indicate that the structure of the former has a smaller deformation of cubic symmetry than that of the latter. The electrical property and electrochemical performance of LBSCF are improved compared with those of BSCF. LBSCF also shows excellent chemical stability under air, a CO2-containg atmosphere, and low oxygen partial pressure while BSCF decomposed under the same conditions. Together with this excellent stability, LBSCF shows a power density of 0.81 W cm(-2) after 100 h, whereas 25 % degradation for BSCF is observed after 100 h. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Exceptionally High Proton and Lithium Cation Gas-Phase Basicity of the Anti-Diabetic Drug Metformin.

PubMed

Raczyńska, Ewa D; Gal, Jean-François; Maria, Pierre-Charles; Michalec, Piotr; Zalewski, Marcin

2017-11-16

Substituted biguanides are known for their biological effect, and a few of them are used as drugs, the most prominent example being metformin (1,1-dimethylbiguanide, IUPAC name: N,N-dimethylimidodicarbonimidic diamide). Because of the presence of hydrogen atoms at the amino groups, biguanides exhibit a multiple tautomerism. This aspect of their structures was examined in detail for unsubstituted biguanide and metformin in the gas phase. At the density functional theory (DFT) level {essentially B3LYP/6-311+G(d,p)}, the most stable structures correspond to the conjugated, push-pull, system (NR 2 )(NH 2 )C═N-C(═NH)NH 2 (R = H, CH 3 ), further stabilized by an internal hydrogen bond. The structural and energetic aspects of protonation and lithium cation adduct formation of biguanide and metformin was examined at the same level of theory. The gas-phase protonation energetics reveal that the more stable tautomer is protonated at the terminal imino C═NH site, still with an internal hydrogen bond maintaining the structure of the neutral system. The calculated proton affinity and gas-phase basicity of the two molecules reach the domain of superbasicity. By contrast, the lithium cation prefers to bind the less stable, not fully conjugated, tautomer (NR 2 )C(═NH)-NH-C(═NH)NH 2 of biguanides, in which the two C═NH groups are separated by NH. This less stable form of biguanides binds Li + as a bidentate ligand, in agreement with what was reported in the literature for other metal cations in the solid phase. The quantitative assessment of resonance in biguanide, in metformin and in their protonated forms, using the HOMED and HOMA indices, reveals an increase in electron delocalization upon protonation. On the contrary, the most stable lithium cation adducts are less conjugated than the stable neutral biguanides, because the metal cation is better coordinated by the not-fully conjugated bidentate tautomer.

SPDE/SPRE final summary report

NASA Technical Reports Server (NTRS)

Dochat, George

1993-01-01

Mechanical Technology Incorporated (MTI) performed acceptance testing on the Space Power Research Engine (SPRE), which demonstrated satisfactory operation and sufficient reliability for delivery to NASA Lewis Research Center. The unit produced 13.5 kW PV power with an efficiency of 22 percent versus design goals of 28.8 kW PV power and efficiency of 28 percent. Maximum electric power was only 8 kWe due to lower alternator efficiency. One of the major shortcomings of the SPRE was linear alternator efficiency, which was only 70 percent compared to a design value of 90 percent. It was determined from static tests that the major cause for the efficiency shortfall was the location of the magnetic structure surrounding the linear alternator. Testing of an alternator configuration without a surrounding magnetic structure on a linear dynamometer confirmed earlier static test results. Linear alternator efficiency improved from 70 percent to over 90 percent. Testing of the MTI SPRE was also performed with hydrodynamic bearings and achieved full-stroke, stable operation. This testing indicated that hydrodynamic bearings may be useful in free piston Stirling engines. An important factor in achieving stable operation at design stroke was isolating a portion of the bearing length from the engine pressure variations. In addition, the heat pipe heater head design indicates that integration of a Stirling engine with a heat source can be performed via heat pipes. This design provides a baseline against which alternative designs can be measured.

Noncovalently functionalized graphitic mesoporous carbon as a stable support of Pt nanoparticles for oxygen reduction

NASA Astrophysics Data System (ADS)

Shao, Yuyan; Zhang, Sheng; Kou, Rong; Wang, Xiqing; Wang, Chongmin; Dai, Sheng; Viswanathan, Vilayanur; Liu, Jun; Wang, Yong; Lin, Yuehe

We report a durable electrocatalyst support, highly graphitized mesoporous carbon (GMPC), for oxygen reduction in polymer electrolyte membrane (PEM) fuel cells. GMPC is prepared through graphitizing the self-assembled soft-template mesoporous carbon (MPC) under high temperature. Heat-treatment at 2800 °C greatly improves the degree of graphitization while most of the mesoporous structures and the specific surface area of MPC are retained. GMPC is then noncovalently functionalized with poly(diallyldimethylammonium chloride) (PDDA) and loaded with Pt nanoparticles by reducing Pt precursor (H 2PtCl 6) in ethylene glycol. Pt nanoparticles of ∼3.0 nm in diameter are uniformly dispersed on GMPC. Compared to Pt supported on Vulcan XC-72 carbon black (Pt/XC-72), Pt/GMPC exhibits a higher mass activity towards oxygen reduction reaction (ORR) and the mass activity retention (in percentage) is improved by a factor of ∼2 after 44 h accelerated degradation test under the potential step (1.4-0.85 V) electrochemical stressing condition which focuses on support corrosion. The enhanced activity and durability of Pt/GMPC are attributed to the graphitic structure of GMPC which is more resistant to corrosion. These findings demonstrate that GMPC is a promising oxygen reduction electrocatalyst support for PEM fuel cells. The approach reported in this work provides a facile, eco-friendly promising strategy for synthesizing stable metal nanoparticles on hydrophobic support materials.

Regular approximate factorization of a class of matrix-function with an unstable set of partial indices

PubMed Central

Rogosin, S.

2018-01-01

From the classic work of Gohberg & Krein (1958 Uspekhi Mat. Nauk. XIII, 3–72. (Russian).), it is well known that the set of partial indices of a non-singular matrix function may change depending on the properties of the original matrix. More precisely, it was shown that if the difference between the largest and the smallest partial indices is larger than unity then, in any neighbourhood of the original matrix function, there exists another matrix function possessing a different set of partial indices. As a result, the factorization of matrix functions, being an extremely difficult process itself even in the case of the canonical factorization, remains unresolvable or even questionable in the case of a non-stable set of partial indices. Such a situation, in turn, has became an unavoidable obstacle to the application of the factorization technique. This paper sets out to answer a less ambitious question than that of effective factorizing matrix functions with non-stable sets of partial indices, and instead focuses on determining the conditions which, when having known factorization of the limiting matrix function, allow to construct another family of matrix functions with the same origin that preserves the non-stable partial indices and is close to the original set of the matrix functions. PMID:29434502

Regular approximate factorization of a class of matrix-function with an unstable set of partial indices.

PubMed

Mishuris, G; Rogosin, S

2018-01-01

From the classic work of Gohberg & Krein (1958 Uspekhi Mat. Nauk. XIII , 3-72. (Russian).), it is well known that the set of partial indices of a non-singular matrix function may change depending on the properties of the original matrix. More precisely, it was shown that if the difference between the largest and the smallest partial indices is larger than unity then, in any neighbourhood of the original matrix function, there exists another matrix function possessing a different set of partial indices. As a result, the factorization of matrix functions, being an extremely difficult process itself even in the case of the canonical factorization, remains unresolvable or even questionable in the case of a non-stable set of partial indices. Such a situation, in turn, has became an unavoidable obstacle to the application of the factorization technique. This paper sets out to answer a less ambitious question than that of effective factorizing matrix functions with non-stable sets of partial indices, and instead focuses on determining the conditions which, when having known factorization of the limiting matrix function, allow to construct another family of matrix functions with the same origin that preserves the non-stable partial indices and is close to the original set of the matrix functions.

Stable expression of recombinant human coagulation factor XIII in protein-free suspension culture of Chinese hamster ovary cells.

PubMed

Chun, B H; Bang, W G; Park, Y K; Woo, S K

2001-11-01

The recombinant a and bsubunits for human coagulation factor XIII were transfected into Chinese hamster ovary (CHO) cells. CHO cells were amplified and selected with methotrexate in adherent cultures containing serum, and CHO 1-62 cells were later selected in protein-free medium. To develop a recombinant factor XIII production process in a suspension culture, we have investigated the growth characteristics of CHO cells and the maintenance of factor XIII expression in the culture medium. Suspension adaptation of CHO cells was performed in protein-free medium, GC-CHO-PI, by two methods, such as serum weaning and direct switching from serum containing media to protein-free media. Although the growth of CHO cells in suspension culture was affected initially by serum depletion, cell specific productivity of factor XIII showed only minor changes by the direct switching to protein-free medium during a suspension culture. As for the long-term stability of factor XIII, CHO 1-62 cells showed a stable expression of factor XIII in protein-free condition for 1000 h. These results indicate that the CHO 1-62cells can be adapted to express recombinant human factor XIII in a stable maimer in suspension culture using a protein-free medium. Our results demonstrate that enhanced cell growth in a continuous manner is achievable for factor XIII production in a protein-free medium when a perfusion bioreactor culture system with a spin filter is employed.

A General, Adaptive, Roadmap-Based Algorithm for Protein Motion Computation.

PubMed

Molloy, Kevin; Shehu, Amarda

2016-03-01

Precious information on protein function can be extracted from a detailed characterization of protein equilibrium dynamics. This remains elusive in wet and dry laboratories, as function-modulating transitions of a protein between functionally-relevant, thermodynamically-stable and meta-stable structural states often span disparate time scales. In this paper we propose a novel, robotics-inspired algorithm that circumvents time-scale challenges by drawing analogies between protein motion and robot motion. The algorithm adapts the popular roadmap-based framework in robot motion computation to handle the more complex protein conformation space and its underlying rugged energy surface. Given known structures representing stable and meta-stable states of a protein, the algorithm yields a time- and energy-prioritized list of transition paths between the structures, with each path represented as a series of conformations. The algorithm balances computational resources between a global search aimed at obtaining a global view of the network of protein conformations and their connectivity and a detailed local search focused on realizing such connections with physically-realistic models. Promising results are presented on a variety of proteins that demonstrate the general utility of the algorithm and its capability to improve the state of the art without employing system-specific insight.

Lifetime of a Chemically Bound Helium Compound

NASA Technical Reports Server (NTRS)

Chaban, Galina M.; Lundell, Jan; Gerber, R. Benny; Kwak, Dochan (Technical Monitor)

2001-01-01

The rare-gas atoms are chemically inert, to an extent unique among all elements. This is due to the stable electronic structure of the atoms. Stable molecules with chemically bound rare-gas atoms are, however, known. A first such compound, XePtF6, W2S prepared in 1962 and since then a range of molecules containing radon, xenon and krypton have been obtained. Most recently, a first stable chemically bound compound of argon was prepared, leaving neon and helium as the only elements for which stable chemically bound molecules are not yet known. Electronic structure calculations predict that a metastable species HHeF exists, but significance of the result depends on the unknown lifetime. Here we report quantum dynamics calculations of the lifetime of HHeF, using accurate interactions computed from electronic structure theory. HHeF is shown to disintegrate by tunneling through energy barriers into He + HF and H + He + F the first channel greatly dominating. The lifetime of HHeF is more than 120 picoseconds, that of DHeF is 14 nanoseconds. The relatively long lifetimes are encouraging for the preparation prospects of this first chemically bound helium compound.

Size Evolution of Nanoclusters: Comparison Between the Phase Diagram and Properties of MO-S and Carbon Nanoparticles

NASA Astrophysics Data System (ADS)

Tenne, R.

In this article a comparison between inorganic nanoparticles with hollow closed structure and the carbon fullerenes and nanotubes is undertaken. First, the structural evolution of inorganic fullerene-like (IF) nanoparticles of MoS2 as a function of their size is examined in some detail and compared to that of carbon and BN fullerenes. It is shown that hollow closed structures of MoS2 are stable above 3 nm (app 103 atoms). In the range of 3-8 nm (103-105) nanooctahedra with metallic character are the most stable form of MoS2 Semiconducting nanotubes and quasispherical IF nano-particles become the stable-most form beyond that size and the bulk (platelets) are stable above about 0.2 μm. The stability of inorganic nanotubes is also discussed. The scaling-up of the synthesis of IF-WS2 and the very recent successful synthesis of large, amounts of pure WS2 nanotubes are briefly described. The stability of IF and INT of MoS2 (WS2) under pressure and that of carbon is also discussed. Applications of the IF-WS2 as superior solid lubricants, which lead to their recent commercialization, is demonstrated.

Polymorphs and polymorphic cocrystals of temozolomide.

PubMed

Babu, N Jagadeesh; Reddy, L Sreenivas; Aitipamula, Srinivasulu; Nangia, Ashwini

2008-07-07

Crystal polymorphism in the antitumor drug temozolomide (TMZ), cocrystals of TMZ with 4,4'-bipyridine-N,N'-dioxide (BPNO), and solid-state stability were studied. Apart from a known X-ray crystal structure of TMZ (form 1), two new crystalline modifications, forms 2 and 3, were obtained during attempted cocrystallization with carbamazepine and 3-hydroxypyridine-N-oxide. Conformers A and B of the drug molecule are stabilized by intramolecular amide N--HN(imidazole) and N--HN(tetrazine) interactions. The stable conformer A is present in forms 1 and 2, whereas both conformers crystallized in form 3. Preparation of polymorphic cocrystals I and II (TMZBPNO 1:0.5 and 2:1) were optimized by using solution crystallization and grinding methods. The metastable nature of polymorph 2 and cocrystal II is ascribed to unused hydrogen-bond donors/acceptors in the crystal structure. The intramolecularly bonded amide N-H donor in the less stable structure makes additional intermolecular bonds with the tetrazine C==O group and the imidazole N atom in stable polymorph 1 and cocrystal I, respectively. All available hydrogen-bond donors and acceptors are used to make intermolecular hydrogen bonds in the stable crystalline form. Synthon polymorphism and crystal stability are discussed in terms of hydrogen-bond reorganization.

Structural confirmation and spectroscopic study of a biomolecule: Norepinephrine.

PubMed

Yadav, T; Mukherjee, V

2018-05-21

The present work deals with the conformational and vibrational spectroscopic study of an important bio-molecule named norepinephrine in gas phase. The FTIR and FTRaman spectrum of norepinephrine in amorphous form were recorded in wavenumber range 4000-400 cm -1 and 4000-50 cm -1 respectively. We have investigated twenty-seven stable conformational structures of norepinephrine molecule. All the calculations have been done using Density Functional Theory with exchange functional B3LYP incorporated with the 6-31++G(d, p) basis set. The effect of hydrochloride on different bond lengths, bond angles and dihedral angles in the most stable conformer has also been studied. The total potential energy distribution for both the most stable conformer and the most stable conformer in hydrochloride was performed with the help Normal coordinate analysis method. Most of the calculated vibrational frequencies are in good agreement with the experimental frequencies. The natural bond orbital analysis was also performed to ensure the stability of electronic structures of norepinephrine. To know chemical reactivity of norepinephrine molecule we have calculated the energy gap between HOMO and LUMO orbitals and it has found above 5 eV in all the conformers. Copyright © 2018 Elsevier B.V. All rights reserved.

Stability and Structure of Star-Shape Granules

NASA Astrophysics Data System (ADS)

Zhao, Yuchen; Bares, Jonathan; Zheng, Matthew; Dierichs, Karola; Menges, Achim; Behringer, Robert

2015-11-01

Columns are made of convex non-cohesive grains like sand collapse after being released from initial positions. On the other hand, various architectures built by concave grains can maintain stability. We explore why these structures are stable, and how stable they can be. We performed experiments by randomly pouring identical star-shape particles into hollow cylinders left on glass and a rough base, and observed stable granular columns after lifting the cylinders. Particles have six 9 mm arms, which extend symmetrically in the xyz directions. Both the probability of creating a stable column and mechanical stability aspects have been investigated. We define r as the weight fraction of particles that fall out of the column after removing confinement. r gradually increases as the column height increases, or the column diameter decreases. We also explored different experiment conditions such as vibration of columns with confinement, or large basal friction. We also consider different stability measures such as the maximum inclination angle or maximum weight a column can support. In order to understand structure leading to stability, 3D CT scan reconstructions of columns have been done and coordination number and packing density will be discussed. We acknowledge supports from W.M.Keck Foundation and Research Triangle MRSEC.

Thermostability of In Vitro Evolved Bacillus subtilis Lipase A: A Network and Dynamics Perspective

PubMed Central

Srivastava, Ashutosh; Sinha, Somdatta

2014-01-01

Proteins in thermophilic organisms remain stable and function optimally at high temperatures. Owing to their important applicability in many industrial processes, such thermostable proteins have been studied extensively, and several structural factors attributed to their enhanced stability. How these factors render the emergent property of thermostability to proteins, even in situations where no significant changes occur in their three-dimensional structures in comparison to their mesophilic counter-parts, has remained an intriguing question. In this study we treat Lipase A from Bacillus subtilis and its six thermostable mutants in a unified manner and address the problem with a combined complex network-based analysis and molecular dynamic studies to find commonality in their properties. The Protein Contact Networks (PCN) of the wild-type and six mutant Lipase A structures developed at a mesoscopic scale were analyzed at global network and local node (residue) level using network parameters and community structure analysis. The comparative PCN analysis of all proteins pointed towards important role of specific residues in the enhanced thermostability. Network analysis results were corroborated with finer-scale molecular dynamics simulations at both room and high temperatures. Our results show that this combined approach at two scales can uncover small but important changes in the local conformations that add up to stabilize the protein structure in thermostable mutants, even when overall conformation differences among them are negligible. Our analysis not only supports the experimentally determined stabilizing factors, but also unveils the important role of contacts, distributed throughout the protein, that lead to thermostability. We propose that this combined mesoscopic-network and fine-grained molecular dynamics approach is a convenient and useful scheme not only to study allosteric changes leading to protein stability in the face of negligible over-all conformational changes due to mutations, but also in other molecular networks where change in function does not accompany significant change in the network structure. PMID:25122499

A DEAD-box RNA helicase promotes thermodynamic equilibration of kinetically trapped RNA structures in vivo.

PubMed

Ruminski, Dana J; Watson, Peter Y; Mahen, Elisabeth M; Fedor, Martha J

2016-03-01

RNAs must assemble into specific structures in order to carry out their biological functions, but in vitro RNA folding reactions produce multiple misfolded structures that fail to exchange with functional structures on biological time scales. We used carefully designed self-cleaving mRNAs that assemble through well-defined folding pathways to identify factors that differentiate intracellular and in vitro folding reactions. Our previous work showed that simple base-paired RNA helices form and dissociate with the same rate and equilibrium constants in vivo and in vitro. However, exchange between adjacent secondary structures occurs much faster in vivo, enabling RNAs to quickly adopt structures with the lowest free energy. We have now used this approach to probe the effects of an extensively characterized DEAD-box RNA helicase, Mss116p, on a series of well-defined RNA folding steps in yeast. Mss116p overexpression had no detectable effect on helix formation or dissociation kinetics or on the stability of interdomain tertiary interactions, consistent with previous evidence that intracellular factors do not affect these folding parameters. However, Mss116p overexpression did accelerate exchange between adjacent helices. The nonprocessive nature of RNA duplex unwinding by DEAD-box RNA helicases is consistent with a branch migration mechanism in which Mss116p lowers barriers to exchange between otherwise stable helices by the melting and annealing of one or two base pairs at interhelical junctions. These results suggest that the helicase activity of DEAD-box proteins like Mss116p distinguish intracellular RNA folding pathways from nonproductive RNA folding reactions in vitro and allow RNA structures to overcome kinetic barriers to thermodynamic equilibration in vivo. © 2016 Ruminski et al.; Published by Cold Spring Harbor Laboratory Press for the RNA Society.

Metallic hydrogen with a strong electron-phonon interaction at a pressure of 300-500 GPa

NASA Astrophysics Data System (ADS)

Degtyarenko, N. N.; Mazur, E. A.; Grishakov, K. S.

2017-08-01

Atomic metallic hydrogen with a lattice with FDDD symmetry is shown to have a stable phase under hydrostatic compression pressure in the range of 350-500 GPа. The resulting structure has a stable spectrum regarding the collapse of the phonons. Ab-unitio simulation method has been used to calculate the structural, electronic, phononic and other characteristics of the normal metallic phase of the hydrogen at a pressure of 350-500 GPA.

Amber light-emitting diode comprising a group III-nitride nanowire active region

DOEpatents

Wang, George T.; Li, Qiming; Wierer, Jr., Jonathan J.; Koleske, Daniel

2014-07-22

A temperature stable (color and efficiency) III-nitride based amber (585 nm) light-emitting diode is based on a novel hybrid nanowire-planar structure. The arrays of GaN nanowires enable radial InGaN/GaN quantum well LED structures with high indium content and high material quality. The high efficiency and temperature stable direct yellow and red phosphor-free emitters enable high efficiency white LEDs based on the RGYB color-mixing approach.

Peculiarities of high-altitude landscapes formation in the Small Caucasus mountains

NASA Astrophysics Data System (ADS)

Trifonova, Tatiana

2014-05-01

Various mountain systems differ in character of landscapes and soil. Basic problem of present research: conditions and parameters determining the development of various landscapes and soils in mountain areas. Our research object is the area of Armenia where Small Caucasus, a part of Armenian upland is located. The specific character of the area is defined by the whole variety of all mountain structures like fold, block folding mountain ridges, volcanic upland, individual volcanoes, and intermountain depressions. As for the climate, the area belongs to dry subtropics. We have studied the peculiarities of high-altitude landscapes formation and mountain river basins development. We have used remote sensing data and statistic database of climatic parameters in this research. Field observations and landscape pictures analysis of space images allow distinguishing three types of mountain geosystems clearly: volcanic massifs, fold mountainous structures and closed high mountain basins - area of the lakes. The distribution of precipitation according to altitude shows some peculiarities. It has been found that due to this factor the investigated mountain area may be divided into three regions: storage (fold) mountainous area; Ararat volcanic area (southern macro exposure); closed high mountainous basin-area of the lake Sevan. The mountainous nature-climatic vertical landscapes appear to be horizontally oriented and they are more or less equilibrium (stable) geosystems, where the stable functional relationship between the landscape components is formed. Within their limits, definite bioclimatic structure of soil is developed. Along the slopes of fold mountains specific landscape shapes like litho-drainage basins are formed. They are intensively developing like relatively independent vertical geosystems. Mechanism of basin formation is versatile resulting in formation of the polychronous soil mantle structure. Landscapes and soils within the basin are of a different age, since the permanent exogenic processes favor regular rejuvenation of the slope soils. The basin structure determines the soilscape, and morphological elements of the basin are also different. The factors playing the significant part in the formation of soil-mantle composition in the basin can be identified. It is shown that landscapes formation and soil structure in mountains are controlled by two superimposed natural processes, i.e. the formation of vertical zonality and the development of river lithodrainage basins. References Trifonova T.A., 2008. River drainage basin as self-regulated natural geosistem. Izv. Russian of Academy of Sciences, Series on geography, 1: 28-36. Trifonova T.A., 2005. Development of basin approach in pedological and ecological studies. Eurasian Soil Science, 9: 931-937

Spatial variations in food web structures with alternative stable states: evidence from stable isotope analysis in a large eutrophic lake

NASA Astrophysics Data System (ADS)

Li, Yunkai; Zhang, Yuying; Xu, Jun; Zhang, Shuo

2018-03-01

Food web structures are well known to vary widely among ecosystems. Moreover, many food web studies of lakes have generally attempted to characterize the overall food web structure and have largely ignored internal spatial and environmental variations. In this study, we hypothesize that there is a high degree of spatial heterogeneity within an ecosystem and such heterogeneity may lead to strong variations in environmental conditions and resource availability, in turn resulting in different trophic pathways. Stable carbon and nitrogen isotopes were employed for the whole food web to describe the structure of the food web in different sub-basins within Taihu Lake. This lake is a large eutrophic freshwater lake that has been intensively managed and highly influenced by human activities for more than 50 years. The results show significant isotopic differences between basins with different environmental characteristics. Such differences likely result from isotopic baseline differences combining with a shift in food web structure. Both are related to local spatial heterogeneity in nutrient loading in waters. Such variation should be explicitly considered in future food web studies and ecosystem-based management in this lake ecosystem.

Probing structure, thermochemistry, electron affinity, and magnetic moment of thulium-doped silicon clusters TmSi n (n = 3-10) and their anions with density functional theory.

PubMed

Huang, Xintao; Yang, Jucai

2017-12-26

The most stable structures and electronic properties of TmSi n (n = 3-10) clusters and their anions have been probed by using the ABCluster global search technique combined with the PBE, TPSSh, and B3LYP density functional methods. The results revealed that the most stable structures of neutral TmSi n and their anions can be regarded as substituting a Si atom of the ground state structure of Si n + 1 with a Tm atom. The reliable AEAs, VDEs and simulated PES of TmSi n (n = 3-10) are presented. Calculations of HOMO-LUMO gap revealed that introducing Tm atom to Si cluster can improve photochemical reactivity of the cluster. The NPA analyses indicated that the 4f electron of Tm atom in TmSi n (n = 3-10) and their anions do not participate in bonding. The total magnetic moments of TmSi n are mainly provided by the 4f electrons of Tm atom. The dissociation energy of Tm atom from the most stable structure of TmSi n and their anions has been calculated to examine relative stability.

Unraveling the oxygen vacancy structures at the reduced Ce O2(111 ) surface

NASA Astrophysics Data System (ADS)

Han, Zhong-Kang; Yang, Yi-Zhou; Zhu, Beien; Ganduglia-Pirovano, M. Verónica; Gao, Yi

2018-03-01

Oxygen vacancies at ceria (Ce O2 ) surfaces play an essential role in catalytic applications. However, during the past decade, the near-surface vacancy structures at Ce O2(111 ) have been questioned due to the contradictory results from experiments and theoretical simulations. Whether surface vacancies agglomerate, and which is the most stable vacancy structure for varying vacancy concentration and temperature, are being heatedly debated. By combining density functional theory calculations and Monte Carlo simulations, we proposed a unified model to explain all conflicting experimental observations and theoretical results. We find a novel trimeric vacancy structure which is more stable than any other one previously reported, which perfectly reproduces the characteristics of the double linear surface oxygen vacancy clusters observed by STM. Monte Carlo simulations show that at low temperature and low vacancy concentrations, vacancies prefer subsurface sites with a local (2 × 2) ordering, whereas mostly linear surface vacancy clusters do form with increased temperature and degree of reduction. These results well explain the disputes about the stable vacancy structure and surface vacancy clustering at Ce O2(111 ) , and provide a foundation for the understanding of the redox and catalytic chemistry of metal oxides.

Thermal green protein, an extremely stable, nonaggregating fluorescent protein created by structure-guided surface engineering

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

Close, Devin W.; Paul, Craig Don; Langan, Patricia S.

In this paper, we describe the engineering and X-ray crystal structure of Thermal Green Protein (TGP), an extremely stable, highly soluble, non-aggregating green fluorescent protein. TGP is a soluble variant of the fluorescent protein eCGP123, which despite being highly stable, has proven to be aggregation-prone. The X-ray crystal structure of eCGP123, also determined within the context of this paper, was used to carry out rational surface engineering to improve its solubility, leading to TGP. The approach involved simultaneously eliminating crystal lattice contacts while increasing the overall negative charge of the protein. Despite intentional disruption of lattice contacts and introduction ofmore » high entropy glutamate side chains, TGP crystallized readily in a number of different conditions and the X-ray crystal structure of TGP was determined to 1.9 Å resolution. The structural reasons for the enhanced stability of TGP and eCGP123 are discussed. We demonstrate the utility of using TGP as a fusion partner in various assays and significantly, in amyloid assays in which the standard fluorescent protein, EGFP, is undesirable because of aberrant oligomerization.« less

Thermal green protein, an extremely stable, nonaggregating fluorescent protein created by structure-guided surface engineering

DOE PAGES

Close, Devin W.; Paul, Craig Don; Langan, Patricia S.; ...

2015-05-08

In this paper, we describe the engineering and X-ray crystal structure of Thermal Green Protein (TGP), an extremely stable, highly soluble, non-aggregating green fluorescent protein. TGP is a soluble variant of the fluorescent protein eCGP123, which despite being highly stable, has proven to be aggregation-prone. The X-ray crystal structure of eCGP123, also determined within the context of this paper, was used to carry out rational surface engineering to improve its solubility, leading to TGP. The approach involved simultaneously eliminating crystal lattice contacts while increasing the overall negative charge of the protein. Despite intentional disruption of lattice contacts and introduction ofmore » high entropy glutamate side chains, TGP crystallized readily in a number of different conditions and the X-ray crystal structure of TGP was determined to 1.9 Å resolution. The structural reasons for the enhanced stability of TGP and eCGP123 are discussed. We demonstrate the utility of using TGP as a fusion partner in various assays and significantly, in amyloid assays in which the standard fluorescent protein, EGFP, is undesirable because of aberrant oligomerization.« less

Measuring variations in bicultural identity across U.S. ethnic and generational groups: Development and validation of the Bicultural Identity Integration Scale-Version 2 (BIIS-2).

PubMed

Huynh, Que-Lam; Benet-Martínez, Verònica; Nguyen, Angela-MinhTu D

2018-06-14

Bicultural Identity Integration (BII) is an individual difference construct that captures variations in the experience of biculturalism. Using multiple samples in a series of steps, we refined BII measurement and then tested the construct in a diverse sample of bicultural individuals. Specifically, we wrote new BII items based on qualitative data ( n = 108), examined the quality of the new measure using subject-matter experts ( n = 23) and bicultural individuals ( n = 5), and then collected validation data from bicultural college students ( n = 1049). We used exploratory factor analyses to select items and explore BIIS-2 structure with a random subset of the larger sample ( n = 600), confirmatory factor analyses to show that the factor structure fit the data well ( n = 449), and multigroup confirmatory factor analyses to demonstrate measurement invariance in two ethnic and two generational groups. Results showed that the Bicultural Identity Integration Scale-Version 2 (BIIS-2) yielded reliable and stable scores. The data also revealed interesting and important patterns of associations with theoretically relevant constructs: personality, acculturation, and psychological well-being. Additionally, structural equation models confirmed that in general, personality and acculturation variables influence individuals' experiences with their dual cultural identities, which in turn influence adjustment, but there were interesting and important generational differences in how these variables were related. These findings lend support for the validity of BIIS-2 score interpretations; add to our understanding of the sociocultural, personality, and adjustment correlates of the bicultural experience; and have important implications for understanding the well-being of bicultural individuals. (PsycINFO Database Record (c) 2018 APA, all rights reserved).

Network Stability Is a Balancing Act of Personality, Power, and Conflict Dynamics in Rhesus Macaque Societies

PubMed Central

McCowan, Brenda; Beisner, Brianne A.; Capitanio, John P.; Jackson, Megan E.; Cameron, Ashley N.; Seil, Shannon; Atwill, Edward R.; Fushing, Hsieh

2011-01-01

Stability in biological systems requires evolved mechanisms that promote robustness. Cohesive primate social groups represent one example of a stable biological system, which persist in spite of frequent conflict. Multiple sources of stability likely exist for any biological system and such robustness, or lack thereof, should be reflected and thus detectable in the group's network structure, and likely at multiple levels. Here we show how network structure and group stability are linked to the fundamental characteristics of the individual agents in groups and to the environmental and social contexts in which these individuals interact. Both internal factors (e.g., personality, sex) and external factors (e.g., rank dynamics, sex ratio) were considered from the level of the individual to that of the group to examine the effects of network structure on group stability in a nonhuman primate species. The results yielded three main findings. First, successful third-party intervention behavior is a mechanism of group stability in rhesus macaques in that successful interventions resulted in less wounding in social groups. Second, personality is the primary factor that determines which individuals perform the role of key intervener, via its effect on social power and dominance discrepancy. Finally, individuals with high social power are not only key interveners but also key players in grooming networks and receive reconciliations from a higher diversity of individuals. The results from this study provide sound evidence that individual and group characteristics such as personality and sex ratio influence network structures such as patterns of reconciliation, grooming and conflict intervention that are indicators of network robustness and consequent health and well-being in rhesus macaque societies. Utilizing this network approach has provided greater insight into how behavioral and social processes influence social stability in nonhuman primate groups. PMID:21857922

Network stability is a balancing act of personality, power, and conflict dynamics in rhesus macaque societies.

PubMed

McCowan, Brenda; Beisner, Brianne A; Capitanio, John P; Jackson, Megan E; Cameron, Ashley N; Seil, Shannon; Atwill, Edward R; Fushing, Hsieh

2011-01-01

Stability in biological systems requires evolved mechanisms that promote robustness. Cohesive primate social groups represent one example of a stable biological system, which persist in spite of frequent conflict. Multiple sources of stability likely exist for any biological system and such robustness, or lack thereof, should be reflected and thus detectable in the group's network structure, and likely at multiple levels. Here we show how network structure and group stability are linked to the fundamental characteristics of the individual agents in groups and to the environmental and social contexts in which these individuals interact. Both internal factors (e.g., personality, sex) and external factors (e.g., rank dynamics, sex ratio) were considered from the level of the individual to that of the group to examine the effects of network structure on group stability in a nonhuman primate species. The results yielded three main findings. First, successful third-party intervention behavior is a mechanism of group stability in rhesus macaques in that successful interventions resulted in less wounding in social groups. Second, personality is the primary factor that determines which individuals perform the role of key intervener, via its effect on social power and dominance discrepancy. Finally, individuals with high social power are not only key interveners but also key players in grooming networks and receive reconciliations from a higher diversity of individuals. The results from this study provide sound evidence that individual and group characteristics such as personality and sex ratio influence network structures such as patterns of reconciliation, grooming and conflict intervention that are indicators of network robustness and consequent health and well-being in rhesus macaque societies. Utilizing this network approach has provided greater insight into how behavioral and social processes influence social stability in nonhuman primate groups.

Diet-tissue stable isotope (Δ(13)C and Δ(15)N) discrimination factors for multiple tissues from terrestrial reptiles.

PubMed

Steinitz, Ronnie; Lemm, Jeffrey M; Pasachnik, Stesha A; Kurle, Carolyn M

2016-01-15

Stable isotope analysis is a powerful tool for reconstructing trophic interactions to better understand drivers of community ecology. Taxon-specific stable isotope discrimination factors contribute to the best use of this tool. We determined the first Δ(13)C and Δ(15)N values for Rock Iguanas (Cyclura spp.) to better understand isotopic fractionation and estimate wild reptile foraging ecology. The Δ(13)C and Δ(15)N values between diet and skin, blood, and scat were determined from juvenile and adult iguanas held for 1 year on a known diet. We measured relationships between iguana discrimination factors and size/age and quantified effects of lipid extraction and acid treatment on stable isotope values from iguana tissues. Isotopic and elemental compositions were determined by Dumas combustion using an elemental analyzer coupled to an isotope ratio mass spectrometer using standards of known composition. The Δ(13)C and Δ(15)N values ranged from -2.5 to +6.5‰ and +2.2 to +7.5‰, respectively, with some differences among tissues and between juveniles and adults. The Δ(13)C values from blood and skin differed among species, but not the Δ(15)N values. The Δ(13)C values from blood and skin and Δ(15)N values from blood were positively correlated with size/age. The Δ(13)C values from scat were negatively correlated with size (not age). Treatment with HCl (scat) and lipid extraction (skin) did not affect the isotope values. These results should aid in the understanding of processes driving stable carbon and nitrogen isotope discrimination factors in reptiles. We provide estimates of Δ(13)C and Δ(15)N values and linear relationships between iguana size/age and discrimination factors for the best interpretation of wild reptile foraging ecology. Copyright © 2015 John Wiley & Sons, Ltd.

Cloning of murine RNA polymerase I-specific TAF factors: conserved interactions between the subunits of the species-specific transcription initiation factor TIF-IB/SL1.

PubMed

Heix, J; Zomerdijk, J C; Ravanpay, A; Tjian, R; Grummt, I

1997-03-04

Promoter selectivity for all three classes of eukaryotic RNA polymerases is brought about by multimeric protein complexes containing TATA box binding protein (TBP) and specific TBP-associated factors (TAFs). Unlike class II- and III-specific TBP-TAF complexes, the corresponding murine and human class I-specific transcription initiation factor TIF-IB/SL1 exhibits a pronounced selectivity for its homologous promoter. As a first step toward understanding the molecular basis of species-specific promoter recognition, we cloned the cDNAs encoding the three mouse pol I-specific TBP-associated factors (TAFIs) and compared the amino acid sequences of the murine TAFIs with their human counterparts. The four subunits from either species can form stable chimeric complexes that contain stoichiometric amounts of TBP and TAFIs, demonstrating that differences in the primary structure of human and mouse TAFIs do not dramatically alter the network of protein-protein contacts responsible for assembly of the multimeric complex. Thus, primate vs. rodent promoter selectivity mediated by the TBP-TAFI complex is likely to be the result of cumulative subtle differences between individual subunits that lead to species-specific properties of RNA polymerase I transcription.

Ferroelectricity in Ruddlesden-Popper Chalcogenide Perovskites for Photovoltaic Application: The Role of Tolerance Factor.

PubMed

Zhang, Yajun; Shimada, Takahiro; Kitamura, Takayuki; Wang, Jie

2017-12-07

Chalcogenide perovskites with optimal band gap and desirable light absorption are promising for photovoltaic devices, whereas the absence of ferroelectricity limits their potential in applications. On the basis of first-principles calculations, we reveal the underlying mechanism of the paraelectric nature of Ba 3 Zr 2 S 7 observed in experiments and demonstrate a general rule for the appearance of ferroelectricity in chalcogenide perovskites with Ruddlesden-Popper (RP) A 3 B 2 X 7 structures. Group theoretical analysis shows that the tolerance factor is the primary factor that dominates the ferroelectricity. Both Ba 3 Zr 2 S 7 and Ba 3 Hf 2 S 7 with large tolerance factor are paraelectric because of the suppression of in-phase rotation that is indispensable to hybrid improper ferroelectricity. In contrast, Ca 3 Zr 2 S 7 , Ca 3 Hf 2 S 7 , Ca 3 Zr 2 Se 7 , and Ca 3 Hf 2 S 7 with small tolerance factor exhibit in-phase rotation and can be stable in the ferroelectric Cmc2 1 ground state with nontrivial polarization. These findings not only provide useful guidance to engineering ferroelectricity in RP chalcogenide perovskites but also suggest potential ferroelectric semiconductors for photovoltaic applications.

Micelle-Triggered β-Hairpin to α-Helix Transition in a 14-Residue Peptide from a Choline-Binding Repeat of the Pneumococcal Autolysin LytA

PubMed Central

Zamora-Carreras, Héctor; Maestro, Beatriz; Strandberg, Erik; Ulrich, Anne S; Sanz, Jesús M; Jiménez, M Ángeles

2015-01-01

Choline-binding modules (CBMs) have a ββ-solenoid structure composed of choline-binding repeats (CBR), which consist of a β-hairpin followed by a short linker. To find minimal peptides that are able to maintain the CBR native structure and to evaluate their remaining choline-binding ability, we have analysed the third β-hairpin of the CBM from the pneumococcal LytA autolysin. Circular dichroism and NMR data reveal that this peptide forms a highly stable native-like β-hairpin both in aqueous solution and in the presence of trifluoroethanol, but, strikingly, the peptide structure is a stable amphipathic α-helix in both zwitterionic (dodecylphosphocholine) and anionic (sodium dodecylsulfate) detergent micelles, as well as in small unilamellar vesicles. This β-hairpin to α-helix conversion is reversible. Given that the β-hairpin and α-helix differ greatly in the distribution of hydrophobic and hydrophilic side chains, we propose that the amphipathicity is a requirement for a peptide structure to interact and to be stable in micelles or lipid vesicles. To our knowledge, this “chameleonic” behaviour is the only described case of a micelle-induced structural transition between two ordered peptide structures. PMID:25917218

Developmental Trajectories of Peer-Reported Aggressive Behavior: The Role of Friendship Understanding, Friendship Quality, and Friends’ Aggressive Behavior

PubMed Central

Malti, Tina; McDonald, Kristina; Rubin, Kenneth H.; Rose-Krasnor, Linda; Booth-LaForce, Cathryn

2015-01-01

Objective To investigate developmental trajectories in peer-reported aggressive behavior across the transition from elementary-to-middle school, and whether aggressive behavior trajectories were associated with friendship quality, friends’ aggressive behavior, and the ways in which children think about their friendships. Method Participants included a community sample of 230 5th grade children who were assessed when they made a transition from elementary-to-middle school (6th grade). Peer nominations were used to assess the target child’s and friend’s aggressive behavior. Self- and friend reports were used to measure friendship quality; friendship understanding was assessed via a structured interview. Results General Growth Mixture Modeling (GGMM) revealed three distinct trajectories of peer-reported aggressive behavior across the school transition: low-stable, decreasing, and increasing. Adolescents’ understanding of friendship formation differentiated the decreasing from the low-stable aggressive behavior trajectories, and the understanding of friendship trust differentiated the increasing from the low-stable aggressive and decreasing aggressive behavior trajectories. Conclusions The findings indicated that a sophisticated understanding of friendship may serve as a protective factor for initially aggressive adolescents as they transition into middle school. Promoting a deepened understanding of friendship relations and their role in one’s own and others’ well-being may serve as an important prevention and intervention strategy to reduce aggressive behavior. PMID:26688775

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

Properties of tetrahedral clusters and medium range order in GaN during rapid solidification

NASA Astrophysics Data System (ADS)

Gao, Tinghong; Li, Yidan; Yao, Zhenzhen; Hu, Xuechen; Xie, Quan

2017-12-01

The solidification process of liquid gallium nitride has been studied by molecular dynamics simulation using the Stillinger-Weber potential at cooling rate of 10 K/ps. The structural properties of gallium nitride during the rapid cooling process were investigated in detail by the radial distribution functions, Voronoi polyhedron index and the visualization technology. The amorphous structures were formed with many medium range order structures at 200 K. The <4 0 0 0> polyhedron as the main polyhedron was more stable than other polyhedron in GaN during the quenching process. The cubic and hexahedral medium range order structures were formed by the close link between <4 0 0 0> polyhedron. The cubic crystal structures grew up through the crystalline surface by a layer-by-layer method to become more stable structures during the quenching process.

Introduction to Big Bang nucleosynthesis - Open and closed models, anisotropies

NASA Astrophysics Data System (ADS)

Tayler, R. J.

1982-10-01

A variety of observations suggest that the universe had a hot dense origin and that the pregalactic composition of the universe was determined by nuclear reactions that occurred in the first few minutes. There is no unique hot Big Bang theory, but the simplest version produces a primeval chemical composition that is in good qualitative agreement with the abundances deduced from observation. Whether or not any Big Bang theory will provide quantitative agreement with observations depends on a variety of factors in elementary particle physics (number and masses of stable or long-lived particles, half-life of neutron, structure of grand unified theories) and from observational astronomy (present mean baryon density of the universe, the Hubble constant and deceleration parameter). The influence of these factors on the abundances is discussed, as is the effect of departures from homogeneity and isotropy in the early universe.

The Family-Couple-Parenting Questionnaire: Development of a Measure for Long-Term Couples and Young Adults.

PubMed

Carli, Lucia Leonilde; Anzelmo, Elena; Gatti, Elisa; Santona, Alessandra; Pozzi, Stefania; Gallucci, Marcello

2016-06-01

This work describes the construction of family-couple-parenting (FCP) questionnaire, a new measure of three aspects related to the developmental path toward parenting choices, within the perspective of the family life cycle and attachment theory. Two studies are reported. Study 1 reports the development of the FCP questionnaire and its psychometric properties. Study 2 assesses the FCP's nomological validity by investigating group differences on FCP factors and links between FCP factors and romantic attachment (experience in close relationships-revised) and recalled parental bonding (parental bonding instrument). Participants were 791 Italian participants: 405 young adults (203 students, 202 workers) and 193 couples (91 childless-by-choice, 102 parents-to-be). The results suggest that the FCP's stable psychometric structure and strong theoretical basis make FCP a useful instrument for research related to the path to parenthood. © The Author(s) 2016.

Photonic mesophases from cut rod rotators

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

Stelson, Angela C.; Liddell Watson, Chekesha M., E-mail: cml66@cornell.edu; Avendano, Carlos

2016-01-14

The photonic band properties of random rotator mesophases are calculated using supercell methods applied to cut rods on a hexagonal lattice. Inspired by the thermodynamic mesophase for anisotropic building blocks, we vary the shape factor of cut fraction for the randomly oriented basis. We find large, stable bandgaps with high gap isotropy in the inverted and direct structures as a function of cut fraction, dielectric contrast, and filling fraction. Bandgap sizes up to 34.5% are maximized at high dielectric contrast for rods separated in a matrix. The bandgaps open at dielectric contrasts as low as 2.0 for the transverse magneticmore » polarization and 2.25 for the transverse electric polarization. Additionally, the type of scattering that promotes the bandgap is correlated with the effect of disorder on bandgap size. Slow light properties are investigated in waveguide geometry and slowdown factors up to 5 × 10{sup 4} are found.« less

Why don't we find more polymorphs?

PubMed

Price, Sarah L

2013-08-01

Crystal structure prediction (CSP) studies are not limited to being a search for the most thermodynamically stable crystal structure, but play a valuable role in understanding polymorphism, as shown by interdisciplinary studies where the crystal energy landscape has been explored experimentally and computationally. CSP usually produces more thermodynamically plausible crystal structures than known polymorphs. This article illustrates some reasons why: because (i) of approximations in the calculations, particularly the neglect of thermal effects (see §1.1); (ii) of the molecular rearrangement during nucleation and growth (see §1.2); (iii) the solid-state structures observed show dynamic or static disorder, stacking faults, other defects or are not crystalline and so represent more than one calculated structure (see §1.3); (iv) the structures are metastable relative to other molecular compositions (see §1.4); (v) the right crystallization experiment has not yet been performed (see §1.5) or (vi) cannot be performed (see §1.6) and the possibility (vii) that the polymorphs are not detected or structurally characterized (see §1.7). Thus, we can only aspire to a general predictive theory for polymorphism, as this appears to require a quantitative understanding of the kinetic factors involved in all possible multi-component crystallizations. For a specific molecule, analysis of the crystal energy landscape shows the potential complexity of its crystallization behaviour.

Structural studies on choline-carboxylate bio-ionic liquids by x-ray scattering and molecular dynamics

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

Tanzi, Luana; Ramondo, Fabio, E-mail: fabio.ramondo@univaq.it; Caminiti, Ruggero

2015-09-21

We report a X-ray diffraction and molecular dynamics study on three choline-based bio-ionic liquids, choline formate, [Ch] [For], choline propanoate, [Ch][Pro], and choline butanoate, [Ch][But]. For the first time, this class of ionic liquids has been investigated by X-ray diffraction. Experimental and theoretical structure factors have been compared for each term of the series. Local structural organization has been obtained from ab initio calculations through static models of isolated ion pairs and dynamic simulations of small portions of liquids through twelve, ten, and nine ion pairs for [Ch][For], [Ch][Pro], and [Ch][But], respectively. All the theoretical models indicate that cations andmore » anions are connected by strong hydrogen bonding and form stable ion pairs in the liquid that are reminiscent of the static ab initio ion pairs. Different structural aspects may affect the radial distribution function, like the local structure of ion pairs and the conformation of choline. When small portions of liquids have been simulated by dynamic quantum chemical methods, some key structural features of the X-ray radial distribution function were well reproduced whereas the classical force fields here applied did not entirely reproduce all the observed structural features.« less

High-level ab initio studies of NO(X2Π)-O2(X3Σg -) van der Waals complexes in quartet states

NASA Astrophysics Data System (ADS)

Grein, Friedrich

2018-05-01

Geometry optimisations were performed on nine different structures of NO(X2Π)-O2(X3Σg-) van der Waals complexes in their quartet states, using the explicitly correlated RCCSD(T)-F12b method with basis sets up to the cc-pVQZ-F12 level. For the most stable configurations, counterpoise-corrected optimisations as well as extrapolations to the complete basis set (CBS) were performed. The X structure in the 4A‧ state was found to be most stable, with a CBS binding energy of -157 cm-1. The slipped tilted structures with N closer to O2 (Slipt-N), as well as the slipped parallel structure with O of NO closer to O2 (Slipp-O) in 4A″ states have binding energies of about -130 cm-1. C2v and linear complexes are less stable. According to calculated harmonic frequencies, the X isomer is bound. Isotropic hyperfine coupling constants of the complex are compared with those of the monomers.

Iron silicides at pressures of the Earth's inner core

NASA Astrophysics Data System (ADS)

Zhang, Feiwu; Oganov, Artem R.

2010-01-01

The Earth's core is expected to contain around 10 wt % light elements (S, Si, O, possibly C, H, etc.) alloyed with Fe and Ni. Very little is known about these alloys at pressures and temperatures of the core. Here, using the evolutionary crystal structure prediction methodology, we investigate Fe-Si compounds at pressures of up to 400 GPa, i.e. covering the pressure range of the Earth's core. Evolutionary simulations correctly find that at atmospheric pressure the known non-trivial structure with P213 symmetry is stable, while at pressures above 20 GPa the CsCl-type structure is stable. We show that among the possible Fe silicides (Fe3Si, Fe2Si, Fe5Si3, FeSi, FeSi2 and FeSi3) only FeSi with CsCl-type structure is thermodynamically stable at core pressures, while the other silicides are unstable to decomposition into Fe + FeSi or FeSi + Si. This is consistent with previous works and suggests that Si impurities contribute to stabilization of the body-centered cubic phase of Fe in the inner core.

Ab initio study of structural and mechanical property of solid molecular hydrogens

NASA Astrophysics Data System (ADS)

Ye, Yingting; Yang, Li; Yang, Tianle; Nie, Jinlan; Peng, Shuming; Long, Xinggui; Zu, Xiaotao; Du, Jincheng

2015-06-01

Ab initio calculations based on density functional theory (DFT) were performed to investigate the structural and the elastic properties of solid molecular hydrogens (H2). The influence of molecular axes of H2 on structural relative stabilities of hexagonal close-packed (hcp) and face-centered cubic (fcc) structured hydrogen molecular crystals were systematically investigated. Our results indicate that for hcp structures, disordered hydrogen molecule structure is more stable, while for fcc structures, Pa3 hydrogen molecular crystal is most stable. The cohesive energy of fcc H2 crystal was found to be lower than hcp. The mechanical properties of fcc and hcp hydrogen molecular crystals were obtained, with results consistent with previous theoretical calculations. In addition, the effects of zero point energy (ZPE) and van der Waals (vdW) correction on the cohesive energy and the stability of hydrogen molecular crystals were systematically studied and discussed.

Conservative treatment of idiopathic scoliosis according to FITS concept: presentation of the method and preliminary, short term radiological and clinical results based on SOSORT and SRS criteria

PubMed Central

2011-01-01

Background Conservative scoliosis therapy according to the FITS Concept is applied as a unique treatment or in combination with corrective bracing. The aim of the study was to present author's method of diagnosis and therapy for idiopathic scoliosis FITS-Functional Individual Therapy of Scoliosis and to analyze the early results of FITS therapy in a series of consecutive patients. Methods The analysis comprised separately: (1) single structural thoracic, thoracolumbar or lumbar curves and (2) double structural scoliosis-thoracic and thoracolumbar or lumbar curves. The Cobb angle and Risser sign were analyzed at the initial stage and at the 2.8-year follow-up. The percentage of patients improved (defined as decrease of Cobb angle of more than 5 degrees), stable (+/- 5 degrees), and progressed (increase of Cobb angle of more than 5 degrees) was calculated. The clinical assessment comprised: the Angle of Trunk Rotation (ATR) initial and follow-up value, the plumb line imbalance, the scapulae level and the distance from the apical spinous process of the primary curve to the plumb line. Results In the Group A: (1) in single structural scoliosis 50,0% of patients improved, 46,2% were stable and 3,8% progressed, while (2) in double scoliosis 50,0% of patients improved, 30,8% were stable and 19,2% progressed. In the Group B: (1) in single scoliosis 20,0% of patients improved, 80,0% were stable, no patient progressed, while (2) in double scoliosis 28,1% of patients improved, 46,9% were stable and 25,0% progressed. Conclusion Best results were obtained in 10-25 degrees scoliosis which is a good indication to start therapy before more structural changes within the spine establish. PMID:22122964

Stability and change of personality traits, self-esteem, and well-being: Introducing the meta-analytic stability and change model of retest correlations.

PubMed

Anusic, Ivana; Schimmack, Ulrich

2016-05-01

The stability of individual differences is a fundamental issue in personality psychology. Although accumulating evidence suggests that many psychological attributes are both stable and change over time, existing research rarely takes advantage of theoretical models that capture both stability and change. In this article, we present the Meta-Analytic Stability and Change model (MASC), a novel meta-analytic model for synthesizing data from longitudinal studies. MASC is based on trait-state models that can separate influences of stable and changing factors from unreliable variance (Kenny & Zautra, 1995). We used MASC to evaluate the extent to which personality traits, life satisfaction, affect, and self-esteem are influenced by these different factors. The results showed that the majority of reliable variance in personality traits is attributable to stable influences (83%). Changing factors had a greater influence on reliable variance in life satisfaction, self-esteem, and affect than in personality (42%-56% vs. 17%). In addition, changing influences on well-being were more stable than changing influences on personality traits, suggesting that different changing factors contribute to personality and well-being. Measures of affect were less reliable than measures of the other 3 constructs, reflecting influences of transient factors, such as mood on affective judgments. After accounting for differences in reliability, stability of affect did not differ from other well-being variables. Consistent with previous research, we found that stability of individual differences increases with age. (PsycINFO Database Record (c) 2016 APA, all rights reserved).

Prediction of novel stable Fe-V-Si ternary phase

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

Nguyen, Manh Cuong; Chen, Chong; Zhao, Xin

Genetic algorithm searches based on a cluster expansion model are performed to search for stable phases of Fe-V-Si ternary. Here, we identify a new thermodynamically, dynamically and mechanically stable ternary phase of Fe 5V 2Si with 2 formula units in a tetragonal unit cell. The formation energy of this new ternary phase is -36.9 meV/atom below the current ternary convex hull. The magnetic moment of Fe in the new structure varies from -0.30-2.52 μ B depending strongly on the number of Fe nearest neighbors. The total magnetic moment is 10.44 μ B/unit cell for new Fe 5V 2Si structure andmore » the system is ordinarily metallic.« less

Prediction of novel stable Fe-V-Si ternary phase

DOE PAGES

Nguyen, Manh Cuong; Chen, Chong; Zhao, Xin; ...

2018-10-28

Genetic algorithm searches based on a cluster expansion model are performed to search for stable phases of Fe-V-Si ternary. Here, we identify a new thermodynamically, dynamically and mechanically stable ternary phase of Fe 5V 2Si with 2 formula units in a tetragonal unit cell. The formation energy of this new ternary phase is -36.9 meV/atom below the current ternary convex hull. The magnetic moment of Fe in the new structure varies from -0.30-2.52 μ B depending strongly on the number of Fe nearest neighbors. The total magnetic moment is 10.44 μ B/unit cell for new Fe 5V 2Si structure andmore » the system is ordinarily metallic.« less

MultiLayer solid electrolyte for lithium thin film batteries

DOEpatents

Lee, Se -Hee; Tracy, C. Edwin; Pitts, John Roland; Liu, Ping

2015-07-28

A lithium metal thin-film battery composite structure is provided that includes a combination of a thin, stable, solid electrolyte layer [18] such as Lipon, designed in use to be in contact with a lithium metal anode layer; and a rapid-deposit solid electrolyte layer [16] such as LiAlF.sub.4 in contact with the thin, stable, solid electrolyte layer [18]. Batteries made up of or containing these structures are more efficient to produce than other lithium metal batteries that use only a single solid electrolyte. They are also more resistant to stress and strain than batteries made using layers of only the stable, solid electrolyte materials. Furthermore, lithium anode batteries as disclosed herein are useful as rechargeable batteries.

Crown oxygen-doping graphene with embedded main-group metal atoms

NASA Astrophysics Data System (ADS)

Wu, Liyuan; Wang, Qian; Yang, Chuanghua; Quhe, Ruge; Guan, Pengfei; Lu, Pengfei

2018-02-01

Different main-group metal atoms embedded in crown oxygen-doping graphene (metal@OG) systems are studied by the density functional theory. The binding energies and electronic structures are calculated by using first-principles calculations. The binding energy of metal@OG system mainly depends on the electronegativity of the metal atom. The lower the value of the electronegativity, the larger the binding energy, indicating the more stable the system. The electronic structure of metal@OG arouses the emergence of bandgap and shift of Dirac point. It is shown that interaction between metal atom and crown oxygen-doping graphene leads to the graphene's stable n-doping, and the metal@OG systems are stable semiconducting materials, which can be used in technological applications.

Berberine alkaloid: Quantum chemical study of different forms by the DFT and MP2 methods

NASA Astrophysics Data System (ADS)

Danilov, V. I.; Dailidonis, V. V.; Hovorun, D. M.; Kurita, N.; Murayama, Y.; Natsume, T.; Potopalsky, A. I.; Zaika, L. A.

2006-10-01

The stable structures and electronic properties for the berberine cation as well as possible ammonium, carbinol and amino-aldehyde forms of protoberberine salts in the presence of hydroxyl ions were investigated by the B3LYP/6-31G(d,p) and MP2/6-31++G(d,p) methods. The geometry optimizations by both methods lead to the nonplanar propeller-twisted and buckled structure for the all forms. The obtained bond lengths and bond angles agree with the experimental values. The comparison of total energies elucidates that the amino-aldehyde form is the most preferable tautomer in gas phase, while the carbinol form is less stable. The least stable tautomer is the ammonium form.

HrpG and HrpV proteins from the Type III secretion system of Erwinia amylovora form a stable heterodimer.

PubMed

Gazi, Anastasia D; Charova, Spyridoula; Aivaliotis, Michalis; Panopoulos, Nicholas J; Kokkinidis, Michael

2015-01-01

Bacterial type III secretion systems (T3SSs) are specialized multicomponent nanomachines that mediate the transport of proteins either to extracellular locations or directly into eukaryotic host cell cytoplasm. Erwinia amylovora, the main agent of rosaceous plants fireblight disease, employs an Hrp/Hrc1 T3SS to accomplish its pathogenesis. The regulatory network that controls the activation of this T3SS is largely unknown in E. amylovora. However, in Pseudomonas syringae pathovars, the HrpG/HrpV complex has been shown to directly regulate the activity of transcription factor HrpS and consequently the upregulation of the Hrp/Hrc1 T3SS related genes. In this work, we report the successful recombinant production and purification of a stable E. amylovora HrpG/HrpV complex, using pPROpET, a bicistronic expression vector. Furthermore, we present the first solution structure of this complex based on small-angle X-ray scattering data. © FEMS 2014. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Analysis of ramming settlement based on dissipative principle

NASA Astrophysics Data System (ADS)

Fu, Hao; Yu, Kaining; Chen, Changli; Li, Changrong; Wang, Xiuli

2018-03-01

The deformation of soil is a kind of dissipative structure under the action of dynamic compaction. The macroscopic performance of soil to steady state evolution is the change of ramming settlement in the process of dynamic compaction. based on the existing solution of dynamic compaction boundary problem, calculated ramming effectiveness (W) and ramming efficiency coefficient( η ). For the same soil, ramming efficiency coefficient is related to ramming factor λ = M/ρr3. By using the dissipative principle to analyze the law between ramming settlements and ramming times under different ramming energy and soil density, come to the conclusion that: Firstly, with the increase of ramming numbers, ramming settlement tends to a stable value, ramming effectiveness coefficient tends to a stable value. Secondly, under the condition of the same single ramming energy, the soil density of before ramming has effect on ramming effectiveness of previous ramming, almost no effect on ramming effectiveness of subsequent ramming. Thirdly, under the condition of the same soil density, different ramming energy correspond to different steady-state, the cumulative ramming settlement and steady-state increase with ramming energy.

Role of Components in the Formation of Self-microemulsifying Drug Delivery Systems.

PubMed

Gurram, A K; Deshpande, P B; Kar, S S; Nayak, Usha Y; Udupa, N; Reddy, M S

2015-01-01

Pharmaceutical research is focused in designing novel drug delivery systems to improve the bioavailability of poorly water soluble drugs. Self-microemulsifying drug delivery systems, one among the lipid-based dosage forms were proven to be promising in improving the oral bioavailability of such drugs by enhancing solubility, permeability and avoiding first-pass metabolism via enhanced lymphatic transport. Further, they have been successful in avoiding both inter and intra individual variations as well as the dose disproportionality. Aqueous insoluble drugs, in general, show greater solubility in lipid based excipients, and hence they are formulated as lipid based drug delivery systems. The extent of solubility of a hydrophobic drug in lipid excipients i.e. oil, surfactant and co-surfactant (components of self-microemulsifying drug delivery systems) greatly affects the drug loading and in producing stable self-microemulsifying drug delivery systems. The present review highlighted the influence of physicochemical factors and structural features of the hydrophobic drug on its solubility in lipid excipients and an attempt was made to explore the role of each component of self-microemulsifying drug delivery systems in the formation of stable microemulsion upon dilution.

A Comparative Study between a Failed and a Successful Eruption Initiated from the Same Polarity Inversion Line in AR 11387

NASA Astrophysics Data System (ADS)

Liu, Lijuan; Wang, Yuming; Zhou, Zhenjun; Dissauer, Karin; Temmer, Manuela; Cui, Jun

2018-05-01

In this paper, we analyzed a failed and a successful eruption that initiated from the same polarity inversion line within NOAA AR 11387 on 2011 December 25. They both started from a reconnection between sheared arcades, with distinct pre-eruption conditions and eruption details: before the failed one, the magnetic fields of the core region had a weaker non-potentiality; the external fields had a similar critical height for torus instability, and a similar local torus-stable region, but a larger magnetic flux ratio (of low corona and near-surface region) compared to the successful one. During the failed eruption, a smaller Lorentz force impulse was exerted on the outward ejecta; the ejecta had a much slower rising speed. Factors that might lead to the initiation of the failed eruption are identified: (1) a weaker non-potentiality of the core region, and a smaller Lorentz force impulse gave the ejecta a small momentum; (2) the large flux ratio, and the local torus-stable region in the corona provided strong confinements that made the erupting structure regain an equilibrium state.

Multiscale simulations on conformational dynamics and membrane interactions of the non-structural 2 (NS2) transmembrane domain.

PubMed

Hung, Huynh Minh; Hang, Tran Dieu; Nguyen, Minh Tho

2016-09-09

Hepatitis C virus (HCV) is one of the most crucial global health issues, in which the HCV non-structural protein 2 (NS2), particularly its three transmembrane segments, plays a crucial role in HCV assembly. In this context, multiscale MD simulations have been applied to investigate the preferred orientation of transmembrane domain of NS2 protein (TNS2) in a POPC bilayer, structural stability and characteristic of intramembrane protein-lipid and protein-protein interaction. Our study indicates that NS2 protein adopts three trans-membrane segments with highly stable α-helix structure in a POPC bilayer and a short helical luminal segment. While the first and second TM segment involved in continuous helical domain, the third TM segment is however cleaved into two sub-segments with different tilt angles via a kink at L87G88. Salt bridges K81-E45, R32-PO4 and R43-PO4 are determined as the key factor to stabilize the structure of TM2 and TM3 which consist of charged residues located in the hydrophobic region of the membrane. Copyright © 2016 Elsevier Inc. All rights reserved.

Detailed temporal structure of communication networks in groups of songbirds.

PubMed

Stowell, Dan; Gill, Lisa; Clayton, David

2016-06-01

Animals in groups often exchange calls, in patterns whose temporal structure may be influenced by contextual factors such as physical location and the social network structure of the group. We introduce a model-based analysis for temporal patterns of animal call timing, originally developed for networks of firing neurons. This has advantages over cross-correlation analysis in that it can correctly handle common-cause confounds and provides a generative model of call patterns with explicit parameters for the influences between individuals. It also has advantages over standard Markovian analysis in that it incorporates detailed temporal interactions which affect timing as well as sequencing of calls. Further, a fitted model can be used to generate novel synthetic call sequences. We apply the method to calls recorded from groups of domesticated zebra finch (Taeniopygia guttata) individuals. We find that the communication network in these groups has stable structure that persists from one day to the next, and that 'kernels' reflecting the temporal range of influence have a characteristic structure for a calling individual's effect on itself, its partner and on others in the group. We further find characteristic patterns of influences by call type as well as by individual. © 2016 The Authors.

Effect of pulsed electric field (PEF) on structures and antioxidant activity of soybean source peptides-SHCMN.

PubMed

Lin, Songyi; Liang, Rong; Li, Xingfang; Xing, Jie; Yuan, Yuan

2016-12-15

Recently, high-intensity pulsed electric field (PEF) has successfully used in improvement of antioxidant activity. Ser-His-Cys-Met-Asn (SHCMN) obtained from soybean protein was chosen to investigate the phenomenon of antioxidant activity improvement. Effects of PEF treatment on antioxidant activity of SHCMN were evaluated by DPPH radical inhibition. Nuclear magnetic resonance (NMR), mid-infrared (MIR), circular dichroism (CD) were used to analyze structures of SHCMN. Two-factor-at-a-time results show that DPPH radical inhibition of SHCMN is significantly (P<0.05) increased to 94.35±0.03% at conditions of electric field intensity of 5kV/cm, pulse frequency of 2400Hz, and retention time of 2h. In addition, MIR and NMR spectra show that the basic structure of peptides SHCMN is stable by PEF treatment. But the secondary structures (α-helix, β-turn, and random coil) can be affected and zeta potential of PEF-treated SHCNM was reduced to 0.59±0.03mV. The antioxidant activity improvement of SHCMN might result from the changes of secondary structures and zeta potential. Copyright © 2016 Elsevier Ltd. All rights reserved.

Protein Misfolding Diseases.

PubMed

Hartl, F Ulrich

2017-06-20

The majority of protein molecules must fold into defined three-dimensional structures to acquire functional activity. However, protein chains can adopt a multitude of conformational states, and their biologically active conformation is often only marginally stable. Metastable proteins tend to populate misfolded species that are prone to forming toxic aggregates, including soluble oligomers and fibrillar amyloid deposits, which are linked with neurodegeneration in Alzheimer and Parkinson disease, and many other pathologies. To prevent or regulate protein aggregation, all cells contain an extensive protein homeostasis (or proteostasis) network comprising molecular chaperones and other factors. These defense systems tend to decline during aging, facilitating the manifestation of aggregate deposition diseases. This volume of the Annual Review of Biochemistry contains a set of three articles addressing our current understanding of the structures of pathological protein aggregates and their associated disease mechanisms. These articles also discuss recent insights into the strategies cells have evolved to neutralize toxic aggregates by sequestering them in specific cellular locations.

Thermal expansion behavior of LDEF metal matrix composites

NASA Technical Reports Server (NTRS)

Le, Tuyen D.; Steckel, Gary L.

1993-01-01

The thermal expansion behavior of Long Duration Exposure Facility (LDEF) metal matrix composite materials was studied by (1) analyzing the flight data that was recorded on orbit to determine the effects of orbital time and heating/cooling rates on the performance of the composite materials, and (2) characterizing and comparing the thermal expansion behavior of post-flight LDEF and lab-control samples. The flight data revealed that structures in space are subjected to nonuniform temperature distributions, and thermal conductivity of a material is an important factor in establishing a uniform temperature distribution and avoiding thermal distortion. The flight and laboratory data showed that both Gr/Al and Gr/Mg composites were stabilized after prolonged thermal cycling on orbit. However, Gr/Al composites showed more stable thermal expansion behavior than Gr/Mg composites and offer advantages for space structures particularly where very tight thermal stability requirements in addition to high material performance must be met.

A size-structured model of bacterial growth and reproduction.

PubMed

Ellermeyer, S F; Pilyugin, S S

2012-01-01

We consider a size-structured bacterial population model in which the rate of cell growth is both size- and time-dependent and the average per capita reproduction rate is specified as a model parameter. It is shown that the model admits classical solutions. The population-level and distribution-level behaviours of these solutions are then determined in terms of the model parameters. The distribution-level behaviour is found to be different from that found in similar models of bacterial population dynamics. Rather than convergence to a stable size distribution, we find that size distributions repeat in cycles. This phenomenon is observed in similar models only under special assumptions on the functional form of the size-dependent growth rate factor. Our main results are illustrated with examples, and we also provide an introductory study of the bacterial growth in a chemostat within the framework of our model.

Can tokamaks PFC survive a single event of any plasma instabilities?

NASA Astrophysics Data System (ADS)

Hassanein, A.; Sizyuk, V.; Miloshevsky, G.; Sizyuk, T.

2013-07-01

Plasma instability events such as disruptions, edge-localized modes (ELMs), runaway electrons (REs), and vertical displacement events (VDEs) are continued to be serious events and most limiting factors for successful tokamak reactor concept. The plasma-facing components (PFCs), e.g., wall, divertor, and limited surfaces of a tokamak as well as coolant structure materials are subjected to intense particle and heat loads and must maintain a clean and stable surface environment among them and the core/edge plasma. Typical ITER transient events parameters are used for assessing the damage from these four different instability events. HEIGHTS simulation showed that a single event of a disruption, giant ELM, VDE, or RE can cause significant surface erosion (melting and vaporization) damage to PFC, nearby components, and/or structural materials (VDE, RE) melting and possible burnout of coolant tubes that could result in shut down of reactor for extended repair time.

Thermoelectric clathrates of type I.

PubMed

Christensen, Mogens; Johnsen, Simon; Iversen, Bo Brummerstedt

2010-01-28

Thermoelectric clathrates hold significant promise for high temperature applications with zT values exceeding 1.3. The inorganic clathrates have been shown to be both chemically and thermally stable at high temperatures, and high performance can be obtained from both single crystals and processed powders. The clathrates also show excellent compatibility factors in segmented module applications. For a materials chemist it is furthermore of great importance that the clathrates exhibit a very rich chemistry with the ability for substitution of many different elements. This allows delicate tuning of both the crystal structure as well as the physical properties. With all these assets, it is not surprising that clathrates have been intensely investigated in the thermoelectric community during the past decade. The present perspective provides a review of the many studies concerned with the synthesis, crystal structure and thermoelectric properties of clathrates with emphasis on the type I clathrate.

Change in the structures, dynamics and disease-related mortality rates of the population of Qatari nationals: 2007-2011.

PubMed

Al-Thani, Mohamed H; Sadoun, Eman; Al-Thani, Al-Anoud; Khalifa, Shamseldin A; Sayegh, Suzan; Badawi, Alaa

2014-12-01

Developing effective public health policies and strategies for interventions necessitates an assessment of the structure, dynamics, disease rates and causes of death in a population. Lately, Qatar has undertaken development resurgence in health and economy that resulted in improving the standard of health services and health status of the entire Qatari population (i.e., Qatari nationals and non-Qatari residents). No study has attempted to evaluate the population structure/dynamics and recent changes in disease-related mortality rates among Qatari nationals. The present study examines the population structure/dynamics and the related changes in the cause-specific mortality rates and disease prevalence in the Qatari nationals. This is a retrospective, analytic descriptive analysis covering a period of 5years (2007-2011) and utilizes a range of data sources from the State of Qatar including the population structure, disease-related mortality rates, and the prevalence of a range of chronic and infectious diseases. Factors reflecting population dynamics such as crude death (CDR), crude birth (CBR), total fertility (TFR) and infant mortality (IMR) rates were also calculated. The Qatari nationals is an expansive population with an annual growth rate of ∼4% and a stable male:female ratio. The CDR declined by 15% within the study period, whereas the CBR was almost stable. The total disease-specific death rate, however, was decreased among the Qatari nationals by 23% due to the decline in mortality rates attributed to diseases of the blood and immune system (43%), nervous system (44%) and cardiovascular system (41%). There was a high prevalence of a range of chronic diseases, whereas very low frequencies of the infectious diseases within the study population. Public health strategies, approaches and programs developed to reduce disease burden and the related death, should be tailored to target the population of Qatari nationals which exhibits characteristics that vary from the entire Qatari population. Crown Copyright © 2014. Published by Elsevier Ltd. All rights reserved.

Ab initio study of structural, electronic, optical, and vibrational properties of Zn x S y ( x + y = 2 to 5) nanoclusters

NASA Astrophysics Data System (ADS)

Yadav, P. S.; Pandey, D. K.; Agrawal, S.; Agrawal, B. K.

2010-03-01

An ab initio study of the stability, structural, electronic. and optical properties has been performed for 46 zinc sulfide nanoclusters Zn x S y ( x + y = n = 2 to 5). Five out of them are seen to be unstable as their vibrational frequencies are found to be imaginary. A B3LYP-DFT/6-311G(3df) method is employed to optimize the geometries and a TDDFT method is used for the study of the optical properties. The binding energies (BE), HOMO-LUMO gaps and the bond lengths have been obtained for all the clusters. For the ZnS2, ZnS3, and ZnS4 nanoclusters, our stable structures are seen to be different from those obtained earlier by using the effective core potentials. We have also considered the zero point energy (ZPE) corrections ignored by the earlier workers. For a fixed value of n, we designate the most stable structure the one, which has maximum final binding energy per atom. The adiabatic and vertical ionization potentials (IP) and electron affinities (EA), charges on the atoms, dipole moments, optical properties, vibrational frequencies, infrared intensities, relative infrared intensities, and Raman scattering activities have been investigated for the most stable structures. The nanoclusters containing large number of S atoms for each n is found to be most stable. The HOMO-LUMO gap decreases from n = 2-3 and then increases above n = 3. The IP and EA both fluctuate with the cluster size n. The optical absorption is quite weak in visible region but strong in the ultraviolet region in most of the nanoclusters except a few. The optical absorption spectrum or electron energy loss spectrum (EELS) is unique for every nanocluster and may be used to characterize a specific nanocluster. The growth of most stable nanoclusters may be possible in the experiments.

Water quality conditions and food web structure in Chequamegon Bay

EPA Science Inventory

Abstract: Stable isotopes of carbon and nitrogen are powerful tools for tracing human- and watershed-derived nutrients and energy in coastal ecosystems. We used carbon and nitrogen stable isotope analysis to identify externally- and internally-produced nutrients and energy suppor...

Evolution of the bi-stable wake of a square-back automotive shape

NASA Astrophysics Data System (ADS)

Pavia, Giancarlo; Passmore, Martin; Sardu, Costantino

2018-01-01

Square-back shapes are popular in the automotive market for their high level of practicality. These geometries, however, are usually characterised by high drag and their wake dynamics present aspects, such as the coexistence of a long-time bi-stable behaviour and short-time global fluctuating modes that are not fully understood. In the present paper, the unsteady behaviour of the wake of a generic square-back car geometry is characterised with an emphasis on identifying the causal relationship between the different dynamic modes in the wake. The study is experimental, consisting of balance, pressure, and stereoscopic PIV measurements. Applying wavelet and cross-wavelet transforms to the balance data, a quasi-steady correlation is demonstrated between the forces and bi-stable modes. This is investigated by applying proper orthogonal decomposition to the pressure and velocity data sets and a new structure is proposed for each bi-stable state, consisting of a hairpin vortex that originates from one of the two model's vertical trailing edges and bends towards the opposite side as it merges into a single streamwise vortex downstream. The wake pumping motion is also identified and for the first time linked with the motion of the bi-stable vortical structure in the streamwise direction, resulting in out-of-phase pressure variations between the two vertical halves of the model base. A phase-averaged low-order model is also proposed that provides a comprehensive description of the mechanisms of the switch between the bi-stable states. It is demonstrated that, during the switch, the wake becomes laterally symmetric and, at this point, the level of interaction between the recirculating structures and the base reaches a minimum, yielding, for this geometry, a 7% reduction of the base drag compared to the time-averaged result.

Design and synthesis of a novel multifunctional stabilizer for highly stable uc(dl)-tetrahydropalmatine nanosuspensions and in vitro study

NASA Astrophysics Data System (ADS)

Yan, Beibei; Wang, Yancai; Wang, Lulu; Zhou, Yuqi; Shang, Xueyun; Zhao, Juan; Liu, Yangyang; Du, Juan

2018-05-01

The present study aimed to prepare stable uc(dl)-tetrahydropalmatine (uc(dl)-THP) nanosuspensions of optimized formulation with PEGylated chitosan as a multifunctional stabilizer using the antisolvent precipitation method. A central composite design project of three factors and five-level full factorial (53) was applied to design the experimental program, and response surface methodology analysis was used to optimize the experimental conditions. The effects of critical influencing factors such as PEGylated chitosan concentration, operational temperature, and ultrasonic energy on particle size and zeta potential were investigated. Under the optimization nanosuspension formulation, the particle size was 269 nm and zeta potential was at 37.4 mV. Also, the uc(dl)-THP nanosuspensions maintained good physical stability after 2 months, indicating the potential ability of the multifunctional stabilizer for stable nanosuspension formulation. Hence, the present findings indicated that PEGylated chitosan could be used as the ideal stabilizer to form a physically stable nanosuspension formulation.

An improved Armstrong-Frederick-Type Plasticity Model for Stable Cyclic Stress-Strain Responses Considering Nonproportional Hardening

NASA Astrophysics Data System (ADS)

Li, Jing; Zhang, Zhong-ping; Li, Chun-wang

2018-03-01

This paper modified an Armstrong-Frederick-type plasticity model for investigating the stable cyclic deformation behavior of metallic materials with different sensitivity to nonproportional loadings. In the modified model, the nonproportionality factor and nonproportional cyclic hardening coefficient coupled with the Jiang-Sehitoglu incremental plasticity model were used to estimate the stable stress-strain responses of the two materials (1045HR steel and 304 stainless steel) under various tension-torsion strain paths. A new equation was proposed to calculate the nonproportionality factor on the basis of the minimum normal strain range. Procedures to determine the minimum normal strain range were presented for general multiaxial loadings. Then, the modified model requires only the cyclic strain hardening exponent and cyclic strength coefficient to determine the material constants. It is convenient for predicting the stable stress-strain responses of materials in engineering application. Comparisons showed that the modified model can reflect the effect of nonproportional cyclic hardening well.

Markers of endothelial dysfunction and severity of hypoxaemia in the Eisenmenger syndrome.

PubMed

de P S Soares, Rosangela; Maeda, Nair Y; Bydlowski, Sérgio P; Lopes, Antonio Augusto

2005-10-01

Endothelial dysfunction has been reported in hypoxaemic patients with the Eisenmenger syndrome, but a direct correlation between levels of endothelial markers and the severity of hypoxaemia has not been explored. With this in mind, we compared the levels in the plasma of tissue-type plasminogen activator, thrombomodulin, and von Willebrand factor in 25 patients with the Eisenmenger syndrome. They had a median age of 31 years, and were divided into 2 groups according to their recent clinical history. Thus, 18 patients were stable, being in functional class II or III, seen as outpatients, and having peripheral saturations of oxygen of 89 plus or minus 5 percent. In contrast, 7 patients were unstable, showing episodes of symptoms placing them in functional class IV, requiring care in hospital, and manifesting saturations of oxygen of 77 plus or minus 5 percent. We were able to follow 12 patients, 8 who were stable and 4 unstable, for 24 months. At baseline, levels of von Willebrand factor were higher in the unstable patients when compared to those who were stable, at 142 plus or minus 29 and 110 plus or minus 25 units per decilitre, respectively (p equal to 0.013). This correlated positively with oxygen desaturation (p less than 0.020). The structural abnormalities also correlated positively with the magnitude of hypoxaemia (p less than 0.020). Levels remained higher in the unstable patients throughout the period of follow-up (p equal to 0.006). Tissue-type plasminogen activator was also increased, at 14.3 plus or minus 8.4 versus 6.5 plus or minus 2.7 nanograms per millilitre in controls (p less than 0.001), whereas thrombomodulin was decreased, with values of 14.4 versus 34.6 nanograms per millilitre in controls (p for median values of less than 0.001). There was no correlation with saturations of oxygen. We conclude that measurement of von Willebrand factor, as compared with tissue-type plasminogen activator and thrombomodulin, will prove a better marker of endothelial response to hypoxaemia in patients with the Eisenmenger syndrome.

Concerted removal of the Erb1–Ytm1 complex in ribosome biogenesis relies on an elaborate interface

PubMed Central

Thoms, Matthias; Ahmed, Yasar Luqman; Maddi, Karthik; Hurt, Ed; Sinning, Irmgard

2016-01-01

The complicated process of eukaryotic ribosome biogenesis involves about 200 assembly factors that transiently associate with the nascent pre-ribosome in a spatiotemporally ordered way. During the early steps of 60S subunit formation, several proteins, collectively called A3 cluster factors, participate in the removal of the internal transcribed spacer 1 (ITS1) from 27SA3 pre-rRNA. Among these factors is the conserved hetero-trimeric Nop7–Erb1–Ytm1 complex (or human Pes1–Bop1–Wdr12), which is removed from the evolving pre-60S particle by the AAA ATPase Rea1 to allow progression in the pathway. Here, we clarify how Ytm1 and Erb1 interact, which has implications for the release mechanism of both factors from the pre-ribosome. Biochemical studies show that Ytm1 and Erb1 bind each other via their ß-propeller domains. The crystal structure of the Erb1–Ytm1 heterodimer determined at 2.67Å resolution reveals an extended interaction surface between the propellers in a rarely observed binding mode. Structure-based mutations in the interface that impair the Erb1–Ytm1 interaction do not support growth, with specific defects in 60S subunit synthesis. Under these mutant conditions, it becomes clear that an intact Erb1–Ytm1 complex is required for 60S maturation and that loss of this stable interaction prevents ribosome production. PMID:26657628

Interannual changes in snow cover and its impact on ground surface temperatures in Livingston Island (Antarctica)

NASA Astrophysics Data System (ADS)

Nieuwendam, Alexandre; Ramos, Miguel; Vieira, Gonçalo

2015-04-01

In permafrost areas the seasonal snow cover is an important factor on the ground thermal regime. Snow depth and timing are important in ground insulation from the atmosphere, creating different snow patterns and resulting in spatially variable ground temperatures. The aim of this work is to characterize the interactions between ground thermal regimes and snow cover and the influence on permafrost spatial distribution. The study area is the ice-free terrains of northwestern Hurd Peninsula in the vicinity of the Spanish Antarctic Station "Juan Carlos I" and Bulgarian Antarctic Station "St. Kliment Ohridski". Air and ground temperatures and snow thickness data where analysed from 4 sites along an altitudinal transect in Hurd Peninsula from 2007 to 2012: Nuevo Incinerador (25 m asl), Collado Ramos (110 m), Ohridski (140 m) and Reina Sofia Peak (275 m). The data covers 6 cold seasons showing different conditions: i) very cold with thin snow cover; ii) cold with a gradual increase of snow cover; iii) warm with thick snow cover. The data shows three types of periods regarding the ground surface thermal regime and the thickness of snow cover: a) thin snow cover and short-term fluctuation of ground temperatures; b) thick snow cover and stable ground temperatures; c) very thick snow cover and ground temperatures nearly constant at 0°C. a) Thin snow cover periods: Collado Ramos and Ohridski sites show frequent temperature variations, alternating between short-term fluctuations and stable ground temperatures. Nuevo Incinerador displays during most of the winter stable ground temperatures; b) Cold winters with a gradual increase of the snow cover: Nuevo Incinerador, Collado Ramos and Ohridski sites show similar behavior, with a long period of stable ground temperatures; c) Thick snow cover periods: Collado Ramos and Ohridski show long periods of stable ground, while Nuevo Incinerador shows temperatures close to 0°C since the beginning of the winter, due to early snow cover, which prevents cooling. Reina Sofia shows a very different behavior from the other sites, with a frequent stabilization of ground temperatures during all the winters, and last until late-fall. This situation could be related to the structure, and physical and thermal properties of snow cover. The analysis of the Freezing Degree Days (FDDs) and freezing n-factor reveals significant interannual variations. Ohridski shows the highest FDDs values followed by Reina Sofia. Nuevo Incinerador showed the lowest FDDs values. The freezing n-factor shows highest values at Ohridski, followed by Collado Ramos and Reina Sofia with very similar values. Nuevo Incinerador shows the lowest n-factor values. Snow cover doesn't insulate the ground from freezing, but depending on its thickness, density and the amount of heat in the ground, it decreases ground temperatures amplitudes and increases delays relative to air temperature changes. Even where snow cover remains several centimeters thick for several months, slow decrease of bottom temperature is possible, reaching a minimum value at the end of the winter. The results demonstrate that Reina Sofia and Ohridski sites, because of the seasonal behavior, FDDs and freezing n-factor, demonstrate higher winter ground cooling. This research was funded by PERMANTAR-3 (PTDC/AAG-GLO/3908/2012) project (Fundação para a Ciência e a Tecnologia of Portugal)

Sedimentation Investigation at Masirah Island, Oman.

DTIC Science & Technology

1983-11-01

source of fine-graine"’ rJ-.e.i _. BAt Is .iA Anchorage t-e botton is gravel and coarse sand. C’. rrents are so swift there, fine meterial will not settle...stable and with the proposed pier (a gravity structure to -3 m MLW) and the new intake groin, it will likely remain stable in the future. The volume of...US-BUILT SALTWATER INTAKE GROIN. This shore-normal gravity structure, which affects adjacent shores in .alythe same manner a groin would, was completed

Surface Passivation for 3-5 Semiconductor Processing: Stable Gallium Sulphide Films by MOCVD

NASA Technical Reports Server (NTRS)

Macinnes, Andrew N.; Jenkins, Phillip P.; Power, Michael B.; Kang, Soon; Barron, Andrew R.; Hepp, Aloysius F.; Tabib-Azar, Massood

1994-01-01

Gallium sulphide (GaS) has been deposited on GaAs to form stable, insulating, passivating layers. Spectrally resolved photoluminescence and surface recombination velocity measurements indicate that the GaS itself can contribute a significant fraction of the photoluminescence in GaS/GaAs structures. Determination of surface recombination velocity by photoluminescence is therefore difficult. By using C-V analysis of metal-insulator-semiconductor structures, passivation of the GaAs with GaS films is quantified.

Using multi-ring structure for suppression of mode competition in stable single-longitudinal-mode erbium fiber laser

NASA Astrophysics Data System (ADS)

Yeh, Chien-Hung; Huang, Tzu-Jung; Yang, Zi-Qing; Chow, Chi-Wai

2017-12-01

In this demonstration, a stable and tunable single-longitudinal-mode (SLM) erbium-doped fiber (EDF) laser with multiple-ring configuration is proposed and investigated. The proposed compound-ring structure can create different free spectrum ranges (FSRs) to result in the mode-filter effect based on the Vernier effect for suppressing the other modes. Additionally, the output stabilization of power and wavelength in the proposed EDF multiple-ring laser are also discussed.

Platelet lysate-based pro-angiogenic nanocoatings.

PubMed

Oliveira, Sara M; Pirraco, Rogério P; Marques, Alexandra P; Santo, Vítor E; Gomes, Manuela E; Reis, Rui L; Mano, João F

2016-03-01

Human platelet lysate (PL) is a cost-effective and human source of autologous multiple and potent pro-angiogenic factors, such as vascular endothelial growth factor A (VEGF A), fibroblast growth factor b (FGF b) and angiopoietin-1. Nanocoatings previously characterized were prepared by layer-by-layer assembling incorporating PL with marine-origin polysaccharides and were shown to activate human umbilical vein endothelial cells (HUVECs). Within 20 h of incubation, the more sulfated coatings induced the HUVECS to the form tube-like structures accompanied by an increased expression of angiogenic-associated genes, such as angiopoietin-1 and VEGF A. This may be a cost-effective approach to modify 2D/3D constructs to instruct angiogenic cells towards the formation of neo-vascularization, driven by multiple and synergistic stimulations from the PL combined with sulfated polysaccharides. The presence, or fast induction, of a stable and mature vasculature inside 3D constructs is crucial for new tissue formation and its viability. This has been one of the major tissue engineering challenges, limiting the dimensions of efficient tissue constructs. Many approaches based on cells, growth factors, 3D bioprinting and channel incorporation have been proposed. Herein, we explored a versatile technique, layer-by-layer assembling in combination with platelet lysate (PL), that is a cost-effective source of many potent pro-angiogenic proteins and growth factors. Results suggest that the combination of PL with sulfated polyelectrolytes might be used to introduce interfaces onto 2D/3D constructs with potential to induce the formation of cell-based tubular structures. Copyright © 2015 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Molecular dynamics simulations revealed structural differences among WRKY domain-DNA interaction in barley (Hordeum vulgare).

PubMed

Pandey, Bharati; Grover, Abhinav; Sharma, Pradeep

2018-02-12

The WRKY transcription factors are a class of DNA-binding proteins involved in diverse plant processes play critical roles in response to abiotic and biotic stresses. Genome-wide divergence analysis of WRKY gene family in Hordeum vulgare provided a framework for molecular evolution and functional roles. So far, the crystal structure of WRKY from barley has not been resolved; moreover, knowledge of the three-dimensional structure of WRKY domain is pre-requisites for exploring the protein-DNA recognition mechanisms. Homology modelling based approach was used to generate structures for WRKY DNA binding domain (DBD) and its variants using AtWRKY1 as a template. Finally, the stability and conformational changes of the generated model in unbound and bound form was examined through atomistic molecular dynamics (MD) simulations for 100 ns time period. In this study, we investigated the comparative binding pattern of WRKY domain and its variants with W-box cis-regulatory element using molecular docking and dynamics (MD) simulations assays. The atomic insight into WRKY domain exhibited significant variation in the intermolecular hydrogen bonding pattern, leading to the structural anomalies in the variant type and differences in the DNA-binding specificities. Based on the MD analysis, residual contribution and interaction contour, wild-type WRKY (HvWRKY46) were found to interact with DNA through highly conserved heptapeptide in the pre- and post-MD simulated complexes, whereas heptapeptide interaction with DNA was missing in variants (I and II) in post-MD complexes. Consequently, through principal component analysis, wild-type WRKY was also found to be more stable by obscuring a reduced conformational space than the variant I (HvWRKY34). Lastly, high binding free energy for wild-type and variant II allowed us to conclude that wild-type WRKY-DNA complex was more stable relative to variants I. The results of our study revealed complete dynamic and structural information about WRKY domain-DNA interactions. However, no structure base information reported to date for WRKY variants and their mechanism of interaction with DNA. Our findings highlighted the importance of selecting a sequence to generate newer transgenic plants that would be increasingly tolerance to stress conditions.

Structural and Kinetic Analyses of Macrophage Migration Inhibitory Factor Active Site Interactions

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

Crichlow, G.; Lubetsky, J; Leng, L

Macrophage migration inhibitory factor (MIF) is a secreted protein expressed in numerous cell types that counters the antiinflammatory effects of glucocorticoids and has been implicated in sepsis, cancer, and certain autoimmune diseases. Interestingly, the structure of MIF contains a catalytic site resembling the tautomerase/isomerase sites of microbial enzymes. While bona fide physiological substrates remain unknown, model substrates have been identified. Selected compounds that bind in the tautomerase active site also inhibit biological functions of MIF. It had previously been shown that the acetaminophen metabolite, N-acetyl-p-benzoquinone imine (NAPQI), covalently binds to the active site of MIF. In this study, kinetic datamore » indicate that NAPQI inhibits MIF both covalently and noncovalently. The structure of MIF cocrystallized with NAPQI reveals that the NAPQI has undergone a chemical alteration forming an acetaminophen dimer (bi-APAP) and binds noncovalently to MIF at the mouth of the active site. We also find that the commonly used protease inhibitor, phenylmethylsulfonyl fluoride (PMSF), forms a covalent complex with MIF and inhibits the tautomerase activity. Crystallographic analysis reveals the formation of a stable, novel covalent bond for PMSF between the catalytic nitrogen of the N-terminal proline and the sulfur of PMSF with complete, well-defined electron density in all three active sites of the MIF homotrimer. Conclusions are drawn from the structures of these two MIF-inhibitor complexes regarding the design of novel compounds that may provide more potent reversible and irreversible inhibition of MIF.« less

Structure and Correlates of Self-Reported Empathy in Schizophrenia

PubMed Central

Horan, William P.; Reise, Steven P.; Kern, Robert S.; Lee, Junghee; Penn, David L.; Green, Michael F.

2015-01-01

Research on empathy in schizophrenia has relied on dated self-report scales that do not conform to contemporary social neuroscience models of empathy. The current study evaluated the structure and correlates of the recently-developed Questionnaire of Cognitive and Affective Empathy (QCAE) in schizophrenia. This measure, whose structure and validity was established in healthy individuals, includes separate scales to assess the two main components of empathy: Cognitive Empathy (assessed by two subscales) and Affective Empathy (assessed by three subscales). Stable outpatients with schizophrenia (n=145) and healthy individuals (n= 45) completed the QCAE, alternative measures of empathy, and assessments of clinical symptoms, neurocognition, and functional outcome. Exploratory and confirmatory factor analyses provided consistent support for a two-factor solution in the schizophrenia group, justifying the use of separate cognitive and affective empathy scales in this population. However, one of the three Affective Empathy subscales was not psychometrically sound and was excluded from further analyses. Patients reported significantly lower Cognitive Empathy but higher Affective Empathy than controls. Among patients, the QCAE scales showed significant correlations with an alternative self-report empathy scale, but not with performance on an empathic accuracy task. The QCAE Cognitive Empathy subscales also showed significant, though modest, correlations with negative symptoms and functional outcome. These findings indicate that structure of self-reported empathy is similar in people with schizophrenia and healthy subjects, and can be meaningfully compared between groups. They also contribute to emerging evidence that some aspects of empathy may be intact or hyper-responsive in schizophrenia. PMID:25985922

Understanding and Manipulating Electrostatic Fields at the Protein-Protein Interface Using Vibrational Spectroscopy and Continuum Electrostatics Calculations.

PubMed

Ritchie, Andrew W; Webb, Lauren J

2015-11-05

Biological function emerges in large part from the interactions of biomacromolecules in the complex and dynamic environment of the living cell. For this reason, macromolecular interactions in biological systems are now a major focus of interest throughout the biochemical and biophysical communities. The affinity and specificity of macromolecular interactions are the result of both structural and electrostatic factors. Significant advances have been made in characterizing structural features of stable protein-protein interfaces through the techniques of modern structural biology, but much less is understood about how electrostatic factors promote and stabilize specific functional macromolecular interactions over all possible choices presented to a given molecule in a crowded environment. In this Feature Article, we describe how vibrational Stark effect (VSE) spectroscopy is being applied to measure electrostatic fields at protein-protein interfaces, focusing on measurements of guanosine triphosphate (GTP)-binding proteins of the Ras superfamily binding with structurally related but functionally distinct downstream effector proteins. In VSE spectroscopy, spectral shifts of a probe oscillator's energy are related directly to that probe's local electrostatic environment. By performing this experiment repeatedly throughout a protein-protein interface, an experimental map of measured electrostatic fields generated at that interface is determined. These data can be used to rationalize selective binding of similarly structured proteins in both in vitro and in vivo environments. Furthermore, these data can be used to compare to computational predictions of electrostatic fields to explore the level of simulation detail that is necessary to accurately predict our experimental findings.

Super heavy element Copernicium: Cohesive and electronic properties revisited

NASA Astrophysics Data System (ADS)

Gyanchandani, Jyoti; Mishra, Vinayak; Dey, G. K.; Sikka, S. K.

2018-01-01

First principles scalar relativistic (SR) calculations with and without including the spin orbit (SO) interactions have been performed for solid Copernicium (Cn) to determine its ground state equilibrium structure, volume, bulk modulus, pressure derivative of the bulk modulus, density of states and band structure. Both SR and SR+SO calculations have been performed with 6p levels treated as part of core electrons and also as part of valence electrons. These calculations have been performed for the rhombohedral, BCT, FCC, HCP, BCC and SC structures. Results have been compared with the results for Hg which is lighter homologue of Cn in the periodic table. We find hcp to be the stable crystal structure at SR level of theory and also at SR+SO level of theory when the 6p electrons are treated as part of core electrons. With 6p as part of valence electrons, SR+SO level of computations, however, yield bcc structure to be the most stable structure. Equilibrium volume (V0) of the most stable crystal structure at SR level of theory viz. hcp structure is 188.66 a.u.3whereas its value for the bcc structure, the equilibrium ground state structure at SR+SO level of theory is 165.71 a.u.3 i.e a large change due to relativistic effects is seen. The density of states at Fermi level is much smaller in Cn than in Hg, making it a poorer metal than mercury. In addition the cohesive energy of Cn is computed to be almost two times that of Hg for SR+SO case.

Histone modifications influence mediator interactions with chromatin

PubMed Central

Zhu, Xuefeng; Zhang, Yongqiang; Bjornsdottir, Gudrun; Liu, Zhongle; Quan, Amy; Costanzo, Michael; Dávila López, Marcela; Westholm, Jakub Orzechowski; Ronne, Hans; Boone, Charles; Gustafsson, Claes M.; Myers, Lawrence C.

2011-01-01

The Mediator complex transmits activation signals from DNA bound transcription factors to the core transcription machinery. Genome wide localization studies have demonstrated that Mediator occupancy not only correlates with high levels of transcription, but that the complex also is present at transcriptionally silenced locations. We provide evidence that Mediator localization is guided by an interaction with histone tails, and that this interaction is regulated by their post-translational modifications. A quantitative, high-density genetic interaction map revealed links between Mediator components and factors affecting chromatin structure, especially histone deacetylases. Peptide binding assays demonstrated that pure wild-type Mediator forms stable complexes with the tails of Histone H3 and H4. These binding assays also showed Mediator—histone H4 peptide interactions are specifically inhibited by acetylation of the histone H4 lysine 16, a residue critical in transcriptional silencing. Finally, these findings were validated by tiling array analysis that revealed a broad correlation between Mediator and nucleosome occupancy in vivo, but a negative correlation between Mediator and nucleosomes acetylated at histone H4 lysine 16. Our studies show that chromatin structure and the acetylation state of histones are intimately connected to Mediator localization. PMID:21742760

Psychometric properties of the French version of the short form of the Coopersmith Self-Esteem Inventory among adolescents and young adults.

PubMed

Potard, Catherine; Amoura, Camille; Kubiszewski, Violaine; Le Samedy, Mathieu; Moltrecht, Brigitte; Courtois, Robert

2015-06-01

We examined the psychometric qualities of the Short Form of the Coopersmith Self-Esteem Inventory (SF-CSEI) in a large sample of French adolescents and young adults. A 25-item French version was administered to 1,362 participants (561 aged below 16 years and 801 aged 16-25 years). Participants also completed other scales to measure construct validity (e.g., Rosenberg Self-Esteem Scale, Hospital Anxiety and Depression Scale, and General Health Questionnaire). Factorial analysis yielded evidence for a structure with three first-order factors for the SF-CSEI: personal, social, and family-derived self-esteem. The internal consistency of the questionnaire's different dimensions was satisfactory (Cronbach's α = .68-.77). Pearson's correlation coefficients showed that the SF-CSEI had moderate to high correlations with convergent measures (r = .19-.73) and constructs related to self-esteem (r = -.23-.65). Psychiatric patients (n = 67) scored significantly lower than a control group. Test-retest reliability was good for some of the factors, especially at 5 weeks and 1 year (r = .29-.79). The French version of the SF-CSEI appears to be a useful instrument, with a cross-culturally stable factorial structure. © The Author(s) 2015.

Development of a stock-recruitment model and assessment of biological reference points for the Lake Erie walleye fishery

USGS Publications Warehouse

Zhao, Yingming; Kocovsky, Patrick M.; Madenjian, Charles P.

2013-01-01

We developed an updated stock–recruitment relationship for Lake Erie Walleye Sander vitreus using the Akaike information criterion model selection approach. Our best stock–recruitment relationship was a Ricker spawner–recruit function to which spring warming rate was added as an environmental variable, and this regression model explained 39% of the variability in Walleye recruitment over the 1978 through 2006 year-classes. Thus, most of the variability in Lake Erie Walleye recruitment appeared to be attributable to factors other than spawning stock size and spring warming rate. The abundance of age-0 Gizzard Shad Dorosoma cepedianum, which was an important term in previous models, may still be an important factor for Walleye recruitment, but poorer ability to monitor Gizzard Shad since the late 1990s could have led to that term failing to appear in our best model. Secondly, we used numerical simulation to demonstrate how to use the stock recruitment relationship to characterize the population dynamics (such as stable age structure, carrying capacity, and maximum sustainable yield) and some biological reference points (such as fishing rates at different important biomass or harvest levels) for an age-structured population in a deterministic way.

Population structure and genetic diversity of greater sage-grouse (Centrocercus urophasianus) in fragmented landscapes at the northern edge of their range

USGS Publications Warehouse

Bush, K.L.; Dyte, C.K.; Moynahan, B.J.; Aldridge, Cameron L.; Sauls, H.S.; Battazzo, A.M.; Walker, B.L.; Doherty, K.E.; Tack, J.; Carlson, J.; Eslinger, D.; Nicholson, J.; Boyce, M.S.; Naugle, D.E.; Paszkowski, C.A.; Coltman, D.W.

2011-01-01

Range-edge dynamics and anthropogenic fragmentation are expected to impact patterns of genetic diversity, and understanding the influence of both factors is important for effective conservation of threatened wildlife species. To examine these factors, we sampled greater sage-grouse (Centrocercus urophasianus) from a declining, fragmented region at the northern periphery of the species' range and from a stable, contiguous core region. We genotyped 2,519 individuals at 13 microsatellite loci from 104 leks in Alberta, Saskatchewan, Montana, and Wyoming. Birds from northern Montana, Alberta, and Saskatchewan were identified as a single population that exhibited significant isolation by distance, with the Milk River demarcating two subpopulations. Both subpopulations exhibited high genetic diversity with no evidence that peripheral regions were genetically depauperate or highly structured. However, river valleys and a large agricultural region were significant barriers to dispersal. Leks were also composed primarily of non-kin, rejecting the idea that leks form because of male kin association. Northern Montana sage-grouse are maintaining genetic connectivity in fragmented and northern peripheral habitats via dispersal through and around various forms of fragmentation. ?? 2010 Springer Science+Business Media B.V.

Phonons, Diffusons, and the Boson Peak in Two-Dimensional Lattices with Random Bonds

NASA Astrophysics Data System (ADS)

Konyukh, D. A.; Bel'tyukov, Ya. M.; Parshin, D. A.

2018-02-01

Within the model of stable random matrices possessing translational invariance, a two-dimensional (on a square lattice) disordered oscillatory system with random strongly fluctuating bonds is considered. By a numerical analysis of the dynamic structure factor S( q, ω), it is shown that vibrations with frequencies below the Ioffe-Regel frequency ωIR are ordinary phonons with a linear dispersion law ω( q) ∝ q and a reciprocal lifetime б q 3. Vibrations with frequencies above ωIR, although being delocalized, cannot be described by plane waves with a definite dispersion law ω( q). They are characterized by a diffusion structure factor with a reciprocal lifetime б q 2, which is typical of a diffusion process. In the literature, they are often referred to as diffusons. It is shown that, as in the three-dimensional model, the boson peak at the frequency ωb in the reduced density of vibrational states g(ω)/ω is on the order of the frequency ωIR. It is located in the transition region between phonons and diffusons and is proportional to the Young's modulus of the lattice, ω b ≃ E.

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

Vener, M. V., E-mail: mikhail.vener@gmail.com; Odinokov, A. V.; Wehmeyer, C.

Salt bridges and ionic interactions play an important role in protein stability, protein-protein interactions, and protein folding. Here, we provide the classical MD simulations of the structure and IR signatures of the arginine (Arg)–glutamate (Glu) salt bridge. The Arg-Glu model is based on the infinite polyalanine antiparallel two-stranded β-sheet structure. The 1 μs NPT simulations show that it preferably exists as a salt bridge (a contact ion pair). Bidentate (the end-on and side-on structures) and monodentate (the backside structure) configurations are localized [Donald et al., Proteins 79, 898–915 (2011)]. These structures are stabilized by the short {sup +}N–H⋯O{sup −} bonds.more » Their relative stability depends on a force field used in the MD simulations. The side-on structure is the most stable in terms of the OPLS-AA force field. If AMBER ff99SB-ILDN is used, the backside structure is the most stable. Compared with experimental data, simulations using the OPLS all-atom (OPLS-AA) force field describe the stability of the salt bridge structures quite realistically. It decreases in the following order: side-on > end-on > backside. The most stable side-on structure lives several nanoseconds. The less stable backside structure exists a few tenth of a nanosecond. Several short-living species (solvent shared, completely separately solvated ionic groups ion pairs, etc.) are also localized. Their lifetime is a few tens of picoseconds or less. Conformational flexibility of amino acids forming the salt bridge is investigated. The spectral signature of the Arg-Glu salt bridge is the IR-intensive band around 2200 cm{sup −1}. It is caused by the asymmetric stretching vibrations of the {sup +}N–H⋯O{sup −} fragment. Result of the present paper suggests that infrared spectroscopy in the 2000–2800 frequency region may be a rapid and quantitative method for the study of salt bridges in peptides and ionic interactions between proteins. This region is usually not considered in spectroscopic studies of peptides and proteins.« less

Phase behaviour and structure of stable complexes of oppositely charged polyelectrolytes

NASA Astrophysics Data System (ADS)

Mengarelli, V.; Auvray, L.; Zeghal, M.

2009-03-01

We study the formation and structure of stable electrostatic complexes between oppositely charged polyelectrolytes, a long polymethacrylic acid and a shorter polyethylenimine, at low pH, where the polyacid is weakly charged. We explore the phase diagram as a function of the charge and concentration ratio of the constituents. In agreement with theory, turbidity and ζ potential measurements show two distinct regimes of weak and strong complexation, which appear successively as the pH is increased and are separated by a well-defined limit. Weak complexes observed by neutron scattering and contrast matching have an open, non-compact structure, while strong complexes are condensed.

Silacyanogen

NASA Astrophysics Data System (ADS)

Ignatyev, Igor S.; Schaefer, Henry F., III

1997-10-01

Structures of all possible linear isomers of the Si-substituted cyanogen were optimized at the SCF, B3LYP, MP2, and CCSD levels of theory. At all levels of theory the most stable isomer was found to be SiNCN, while for cyanogen the most stable structure is well known to be NCCN. The theoretical ordering of the stability of the acyclic structures is SiNCN>SiNNO>NSiCN>NSiNC. The difference in the order of stability of silacyanogen and cyanogen isomers is rationalized, taking into account the position of the unpaired electron on carbon in the CN radical and that on nitrogen in the SiN radical.

Theoretical prediction of novel ultrafine nanowires formed by Si12C12 cage-like clusters

NASA Astrophysics Data System (ADS)

Yong, Yongliang; Song, Bin; He, Pimo

2014-02-01

Using density functional theory calculations, we predict that novel SiC ultrafine nanowires can be produced via the coalescence of stable Si12C12 clusters. For the isolated Si12C12 clusters, we find that the cage-like structure with a distinct segregation between Si and C atoms is energetically more favourable than the fullerene-like structure with alternating Si-C bonds. Via the coalescence of Si12C12 clusters, three novel stable nanowires have been characterised. The band structure reveals that these nanowires are semiconductors with narrow gap, indicating that they may be used as infrared detectors and thermoelectrics.

Optimal physiological structure of small neurons to guarantee stable information processing

NASA Astrophysics Data System (ADS)

Zeng, S. Y.; Zhang, Z. Z.; Wei, D. Q.; Luo, X. S.; Tang, W. Y.; Zeng, S. W.; Wang, R. F.

2013-02-01

Spike is the basic element for neuronal information processing and the spontaneous spiking frequency should be less than 1 Hz for stable information processing. If the neuronal membrane area is small, the frequency of neuronal spontaneous spiking caused by ion channel noise may be high. Therefore, it is important to suppress the deleterious spontaneous spiking of the small neurons. We find by simulation of stochastic neurons with Hodgkin-Huxley-type channels that the leakage system is critical and extremely efficient to suppress the spontaneous spiking and guarantee stable information processing of the small neurons. However, within the physiological limit the potassium system cannot do so. The suppression effect of the leakage system is super-exponential, but that of the potassium system is quasi-linear. With the minor physiological cost and the minimal consumption of metabolic energy, a slightly lower reversal potential and a relatively larger conductance of the leakage system give the optimal physiological structure to suppress the deleterious spontaneous spiking and guarantee stable information processing of small neurons, dendrites and axons.

Discrete-time stability of continuous-time controller designs for large space structures

NASA Technical Reports Server (NTRS)

Balas, M. J.

1982-01-01

In most of the stable control designs for flexible structures, continuous time is assumed. However, in view of the implementation of the controllers by on-line digital computers, the discrete-time stability of such controllers is an important consideration. In the case of direct-velocity feedback (DVFB), involving negative feedback from collocated force actuators and velocity sensors, it is not immediately apparent how much delay due to digital implementation of DVFB can be tolerated without loss of stability. The present investigation is concerned with such questions. A study is conducted of the discrete-time stability of DVFB, taking into account an employment of Euler's method of approximation of the time derivative. The obtained result gives an indication of the acceptable time-step size for stable digital implementation of DVFB. A result derived in connection with the consideration of the discrete-time stability of stable continuous-time systems provides a general condition under which digital implementation of such a system will remain stable.

[Research progress on food sources and food web structure of wetlands based on stable isotopes].

PubMed

Chen, Zhan Yan; Wu, Hai Tao; Wang, Yun Biao; Lyu, Xian Guo

2017-07-18

The trophic dynamics of wetland organisms is the basis of assessing wetland structure and function. Stable isotopes of carbon and nitrogen have been widely applied to identify trophic relationships in food source, food composition and food web transport in wetland ecosystem studies. This paper provided an overall review about the current methodology of isotope mixing model and trophic level in wetland ecosystems, and discussed the standards of trophic fractionation and baseline. Moreover, we characterized the typical food sources and isotopic compositions of wetland ecosystems, summarized the food sources in different trophic levels of herbivores, omnivores and carnivores based on stable isotopic analyses. We also discussed the limitations of stable isotopes in tra-cing food sources and in constructing food webs. Based on the current results, development trends and upcoming requirements, future studies should focus on sample treatment, conservation and trophic enrichment measurement in the wetland food web, as well as on combing a variety of methodologies including traditional stomach stuffing, molecular markers, and multiple isotopes.

Structural Basis for Modulation of Quality Control Fate in a Marginally Stable Protein.

PubMed

Brock, Kelly P; Abraham, Ayelet-chen; Amen, Triana; Kaganovich, Daniel; England, Jeremy L

2015-07-07

The human von Hippel-Lindau (VHL) tumor suppressor is a marginally stable protein previously used as a model substrate of eukaryotic refolding and degradation pathways. When expressed in the absence of its cofactors, VHL cannot fold and is quickly degraded by the quality control machinery of the cell. We combined computational methods with in vivo experiments to examine the basis of the misfolding propensity of VHL. By expressing a set of randomly mutated VHL sequences in yeast, we discovered a more stable mutant form. Subsequent modeling suggested the mutation had caused a conformational change affecting cofactor and chaperone interaction, and this hypothesis was then confirmed by additional knockout and overexpression experiments targeting a yeast cofactor homolog. These findings offer a detailed structural basis for the modulation of quality control fate in a model misfolded protein and highlight burial mode modeling as a rapid means to detect functionally important conformational changes in marginally stable globular domains. Copyright © 2015 The Authors. Published by Elsevier Ltd.. All rights reserved.

Computer-Based Methods for Thermodynamic Analysis of Materials Processing.

DTIC Science & Technology

1983-11-30

metallic alloys (12,13), silicides (14),and oxynitride * . systems (15). - . 2. Thermochemical System Employed to Characterize Binary Ill-V Phase Diagrams The...reference to Figure I shows that the stable form of RbF is the sodium chloride S form. Table I shows that OGH -oS -RFRFLS-RFRFLM-12866-.381T J/g.at. (5...KF, BF=(I/3)8aF LF-(I/4)LaF3V PF-(113)PbF 2 S- Sodium Chloride Structures Stable form of NF, KE, RE and (;F L-Liquid, M-Stable form of ZF, KeStable form

Cholecystokinin octapeptide analogues stable to brain proteolysis.

PubMed

Knight, M; Barone, P; Tamminga, C A; Steardo, L; Chase, T N

1985-01-01

Based on recent findings identifying the initial degradative cleavage of CCK-8 at the Met3-Gly4 bond by a metalloendopeptidase, two analogues of CCK-8 with D-Ala and D-Trp substitutions at the Gly4 position were synthesized as stable analogues. Their stability to proteolysis by brain membranes and their binding potency at central CCK receptors were quantified. Both peptides are stable to degradation by peptidases in cortical synaptic membrane preparations. The analogues are nearly equipotent to CCK-8 in their affinities for inhibition of 125I-CCK-33 binding to guinea pig cortical membranes. L-Ala and L-Trp substituted peptides were synthesized for comparison. Both these peptides are degraded by synaptic membranes and the L-Trp substituted peptide possesses a greatly reduced affinity for central CCK receptors. Therefore, the structure of CCK due to the D conformation of Gly is more capable of interacting with brain CCK receptors. Further conformational analysis will establish whether the stabilized structure is a beta-bend or a beta-turn. Since these peptides are highly potent and stable to brain proteolysis they may be useful as stable CCK analogues for in vivo application.

Affective, Biological, and Cognitive Predictors of Depressive Symptom Trajectories in Adolescence

PubMed Central

Salk, Rachel; Hyde, Janet Shibley; Priess-Groben, Heather A.; Simonson, Jordan L.

2013-01-01

Heterogeneity in the longitudinal course of depressive symptoms was examined using latent growth mixture modeling among a community sample of 382 U.S. youth from ages 11 to 18 (52.1% female). Three latent trajectory classes were identified: Stable Low (51%; displayed low depressive symptoms at all assessments), Increasing (37%; reported low depressive symptoms at age 11, but then significantly higher depressive symptoms than the Stable Low class at ages 13, 15, and 18), and Early High (12%; reported high early depressive symptoms at age 11, followed by symptoms that declined over time yet remained significantly higher than those of the Stable Low class at ages 13, 15, and 18). By age 15, rates of Major Depressive Disorder diagnoses among the Early High (25.0%) and Increasing (20.4%) classes were more than twice that observed among the Stable Low class (8.8%). Affective (negative affectivity), biological (pubertal timing, sex) and cognitive (cognitive style, rumination) factors were examined as predictors of class membership. Results indicated general risk factors for both high-risk trajectories as well as specific risk factors unique to each trajectory. Being female and high infant negative affectivity predicted membership in the Increasing class. Early puberty, high infant negative affectivity for boys, and high rumination for girls predicted membership in the Early High class. Results highlight the importance of examining heterogeneity in depression trajectories in adolescence as well as simultaneously considering risk factors across multiple domains. PMID:24158642

Scaling methane oxidation: From laboratory incubation experiments to landfill cover field conditions

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

Abichou, Tarek, E-mail: abichou@eng.fsu.edu; Mahieu, Koenraad; Chanton, Jeff

2011-05-15

Evaluating field-scale methane oxidation in landfill cover soils using numerical models is gaining interest in the solid waste industry as research has made it clear that methane oxidation in the field is a complex function of climatic conditions, soil type, cover design, and incoming flux of landfill gas from the waste mass. Numerical models can account for these parameters as they change with time and space under field conditions. In this study, we developed temperature, and water content correction factors for methane oxidation parameters. We also introduced a possible correction to account for the different soil structure under field conditions.more » These parameters were defined in laboratory incubation experiments performed on homogenized soil specimens and were used to predict the actual methane oxidation rates to be expected under field conditions. Water content and temperature corrections factors were obtained for the methane oxidation rate parameter to be used when modeling methane oxidation in the field. To predict in situ measured rates of methane with the model it was necessary to set the half saturation constant of methane and oxygen, K{sub m}, to 5%, approximately five times larger than laboratory measured values. We hypothesize that this discrepancy reflects differences in soil structure between homogenized soil conditions in the lab and actual aggregated soil structure in the field. When all of these correction factors were re-introduced into the oxidation module of our model, it was able to reproduce surface emissions (as measured by static flux chambers) and percent oxidation (as measured by stable isotope techniques) within the range measured in the field.« less

Temporal patterns of phyto- and bacterioplankton and their relationships with environmental factors in Lake Taihu, China.

PubMed

Su, Xiaomei; Steinman, Alan D; Xue, Qingju; Zhao, Yanyan; Tang, Xiangming; Xie, Liqiang

2017-10-01

Phytoplankton and bacterioplankton are integral components of aquatic food webs and play essential roles in the structure and function of freshwater ecosystems. However, little is known about how phyto- and bacterioplankton may respond synchronously to changing environmental conditions. Thus, we analyzed simultaneously the composition and structure of phyto- and bacterioplankton on a monthly basis over 12 months in cyanobacteria-dominated areas of Lake Taihu and compared their responses to changes in environmental factors. Metric multi-dimensional scaling (mMDS) revealed that the temporal variations of phyto- and bacterioplankton were significant. Time lag analysis (TLA) indicated that the temporal pattern of phytoplankton tended to exhibit convergent dynamics while bacterioplankton showed highly stable or stochastic variation. A significant directional change was found for bacterioplankton at the genus level and the slopes (rate of change) and regression R 2 (low stochasticity or stability) were greater if Cyanobacteria were included, suggesting a higher level of instability in the bacterial community at lower taxonomy level. Consequently, phytoplankton responded more rapidly to the change in environmental conditions than bacterioplankton when analyzed at the phylum level, while bacterioplankton were more sensitive at the finer taxonomic resolution in Lake Taihu. Redundancy analysis (RDA) results showed that environmental variables collectively explained 51.0% variance of phytoplankton and 46.7% variance of bacterioplankton, suggesting that environmental conditions have a significant influence on the temporal variations of phyto- and bacterioplankton. Furthermore, variance partitioning indicated that the bacterial community structure was largely explained by water temperature and nitrogen, suggesting that these factors were the primary drivers shaping bacterioplankton. Copyright © 2017. Published by Elsevier Ltd.

Long-term changes after brief dynamic psychotherapy: symptomatic versus dynamic assessments.

PubMed

Høglend, P; Sørlie, T; Sørbye, O; Heyerdahl, O; Amlo, S

1992-08-01

Dynamic change in psychotherapy, as measured by theory-related or mode-specific instruments, have been criticized for being too intercorrelated with symptomatic change measures. In this study, long-term changes after brief dynamic psychotherapy were studied in 45 moderately disturbed neurotic patients by a reliable outcome battery. The factor structure of all the change variables suggested that they tapped 2 distinct and stable sources of variance: dynamic and symptomatic change. The categories of overall dynamic change were different from categories of change on the Global Assessment Scale. A small systematic difference was found between the categories of overall dynamic change and the categories of target complaints change also, due to false solutions of dynamic conflicts.