Domestic water buffaloes: Access to surface water, disease prevalence and associated economic losses.

PubMed

Elahi, Ehsan; Abid, Muhammad; Zhang, Huiming; Cui, Weijun; Ul Hasson, Shabeh

2018-06-01

Given the shortage and non-availability of freshwater in Pakistan, wastewater is being used for bathing water buffaloes; however, this has a negative impact on animal welfare. Although there is a vast literature on indirect linkages between wastewater and animal productivity, studies focusing on the direct impacts of water buffaloes bathing in wastewater on animal productivity and economic losses are rare. Therefore, using 360 domestic water buffalo farms, this study examines the expenditure and production losses associated with bathing (in wastewater and freshwater) and non-bathing water buffaloes by employing partial budgeting and resource adjustment component techniques. Furthermore, it investigates the prevalence of animal diseases and associated economic effects using correlation analysis and propensity score matching techniques, respectively. The findings reveal that compared to their counterparts (freshwater bathing and non-bathing water buffaloes), buffaloes bathing in wastewater are at increased risk of clinical mastitis, foot and mouth disease (FMD) and tick infestation. Moreover, the use of wastewater for bathing buffaloes also leads to higher economic and production losses by affecting milk productivity, causing premature culling, and reducing slaughter value. The findings of the double-log model show that economic losses are higher if buffaloes bathe in wastewater within 30 min after milking, as there are more chances that those buffaloes would be exposed to bacterial penetration in the teat ducts, which may result in intramammary infection. According to the propensity score matching method, the higher economic damages per month are associated with buffaloes bathing in wastewater and freshwater, 155 and 110 USD per farm, respectively. The study findings reference the need for policies to restrict wastewater access by water buffaloes, and a regular check of and access to cool clean water wallows for bathing during hot summer days, to reduce excess heat and economic losses, and thus improve animal welfare. Copyright © 2018 Elsevier B.V. All rights reserved.

Towards a unified picture of the water self-ions at the air-water interface: a density functional theory perspective

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

Baer, Marcel D.; Kuo, I-F W.; Tobias, Douglas J.

2014-07-17

The propensities of the water self ions, H3O+ and OH- , for the air-water interface has implications for interfacial acid-base chemistry. Despite numerous experimental and computational studies, no consensus has been reached on the question of whether or not H3O+ and/or OH- prefer to be at the water surface or in the bulk. Here we report a molecular dynamics simulation study of the bulk vs. interfacial behavior of H3O+ and OH- that employs forces derived from density functional theory with a generalized gradient approximation exchangecorrelation functional (specifically, BLYP) and empirical dispersion corrections. We computed the potential of mean force (PMF)more » for H3O+ as a function of the position of the ion in a 215-molecule water slab. The PMF is flat, suggesting that H3O+ has equal propensity for the air-water interface and the bulk. We compare the PMF for H3O+ to our previously computed PMF for OH- adsorption, which contains a shallow minimum at the interface, and we explore how differences in solvation of each ion at the interface vs. the bulk are connected with interfacial propensity. We find that the solvation shell of H3O+ is only slightly dependent on its position in the water slab, while OH- partially desolvates as it approaches the interface, and we examine how this difference in solvation behavior is manifested in the electronic structure and chemistry of the two ions. DJT was supported by National Science Foundation grant CHE-0909227. CJM was supported by the U.S. Department of Energy‘s (DOE) Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is operated for the Department of Energy by Battelle. The potential of mean force required resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DEAC05-00OR22725. The remaining simulations and analysis used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. at at Lawrence Berkeley National Laboratory. MDB is grateful for the support of the Linus Pauling Distinguished Postdoctoral Fellowship Program at PNNL.« less

Mechanisms of oriented attachment of TiO2 nanocrystals in vacuum and humid environments: reactive molecular dynamics.

PubMed

Raju, Muralikrishna; van Duin, Adri C T; Fichthorn, Kristen A

2014-01-01

Oriented attachment (OA) of nanocrystals is now widely recognized as a key process in the solution-phase growth of hierarchical nanostructures. However, the microscopic origins of OA remain unclear. We perform molecular dynamics simulations using a recently developed ReaxFF reactive force field to study the aggregation of various titanium dioxide (anatase) nanocrystals in vacuum and humid environments. In vacuum, the nanocrystals merge along their direction of approach, resulting in a polycrystalline material. By contrast, in the presence of water vapor the nanocrystals reorient themselves and aggregate via the OA mechanism to form a single or twinned crystal. They accomplish this by creating a dynamic network of hydrogen bonds between surface hydroxyls and surface oxygens of aggregating nanocrystals. We determine that OA is dominant on surfaces that have the greatest propensity to dissociate water. Our results are consistent with experiment, are likely to be general for aqueous oxide systems, and demonstrate the critical role of solvent in nanocrystal aggregation. This work opens up new possibilities for directing nanocrystal growth to fabricate nanomaterials with desired shapes and sizes.

InterProSurf: a web server for predicting interacting sites on protein surfaces

PubMed Central

Negi, Surendra S.; Schein, Catherine H.; Oezguen, Numan; Power, Trevor D.; Braun, Werner

2009-01-01

Summary A new web server, InterProSurf, predicts interacting amino acid residues in proteins that are most likely to interact with other proteins, given the 3D structures of subunits of a protein complex. The prediction method is based on solvent accessible surface area of residues in the isolated subunits, a propensity scale for interface residues and a clustering algorithm to identify surface regions with residues of high interface propensities. Here we illustrate the application of InterProSurf to determine which areas of Bacillus anthracis toxins and measles virus hemagglutinin protein interact with their respective cell surface receptors. The computationally predicted regions overlap with those regions previously identified as interface regions by sequence analysis and mutagenesis experiments. PMID:17933856

Protons and Hydroxide Ions in Aqueous Systems.

PubMed

Agmon, Noam; Bakker, Huib J; Campen, R Kramer; Henchman, Richard H; Pohl, Peter; Roke, Sylvie; Thämer, Martin; Hassanali, Ali

2016-07-13

Understanding the structure and dynamics of water's constituent ions, proton and hydroxide, has been a subject of numerous experimental and theoretical studies over the last century. Besides their obvious importance in acid-base chemistry, these ions play an important role in numerous applications ranging from enzyme catalysis to environmental chemistry. Despite a long history of research, many fundamental issues regarding their properties continue to be an active area of research. Here, we provide a review of the experimental and theoretical advances made in the last several decades in understanding the structure, dynamics, and transport of the proton and hydroxide ions in different aqueous environments, ranging from water clusters to the bulk liquid and its interfaces with hydrophobic surfaces. The propensity of these ions to accumulate at hydrophobic surfaces has been a subject of intense debate, and we highlight the open issues and challenges in this area. Biological applications reviewed include proton transport along the hydration layer of various membranes and through channel proteins, problems that are at the core of cellular bioenergetics.

Computational Evaluation of Mg–Salen Compounds as Subsurface Fluid Tracers: Molecular Dynamics Simulations in Toluene–Water Mixtures and Clay Mineral Nanopores

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

Greathouse, Jeffery A.; Boyle, Timothy J.; Kemp, Richard A.

Molecular tracers that can be selectively placed underground and uniquely identified at the surface using simple on-site spectroscopic methods would significantly enhance subsurface fluid monitoring capabilities. To ensure their widespread utility, the solubility of these tracers must be easily tuned to oil- or water-wet conditions as well as reducing or eliminating their propensity to adsorb onto subsurface rock and/or mineral phases. In this work, molecular dynamics simulations were used to investigate the relative solubilities and mineral surface adsorption properties of three candidate tracer compounds comprising Mg–salen derivatives of varying degrees of hydrophilic character. Simulations in water–toluene liquid mixtures indicate thatmore » the partitioning of each Mg–salen compound relative to the interface is strongly influenced by the degree of hydrophobicity of the compound. Simulations of these complexes in fluid-filled mineral nanopores containing neutral (kaolinite) and negatively charged (montmorillonite) mineral surfaces reveal that adsorption tendencies depend upon a variety of parameters, including tracer chemical properties, mineral surface type, and solvent type (water or toluene). Simulation snapshots and averaged density profiles reveal insight into the solvation and adsorption mechanisms that control the partitioning of these complexes in mixed liquid phases and nanopore environments. As a result, this work demonstrates the utility of molecular simulation in the design and screening of molecular tracers for use in subsurface applications.« less

Computational Evaluation of Mg–Salen Compounds as Subsurface Fluid Tracers: Molecular Dynamics Simulations in Toluene–Water Mixtures and Clay Mineral Nanopores

DOE PAGES

Greathouse, Jeffery A.; Boyle, Timothy J.; Kemp, Richard A.

2018-04-11

Molecular tracers that can be selectively placed underground and uniquely identified at the surface using simple on-site spectroscopic methods would significantly enhance subsurface fluid monitoring capabilities. To ensure their widespread utility, the solubility of these tracers must be easily tuned to oil- or water-wet conditions as well as reducing or eliminating their propensity to adsorb onto subsurface rock and/or mineral phases. In this work, molecular dynamics simulations were used to investigate the relative solubilities and mineral surface adsorption properties of three candidate tracer compounds comprising Mg–salen derivatives of varying degrees of hydrophilic character. Simulations in water–toluene liquid mixtures indicate thatmore » the partitioning of each Mg–salen compound relative to the interface is strongly influenced by the degree of hydrophobicity of the compound. Simulations of these complexes in fluid-filled mineral nanopores containing neutral (kaolinite) and negatively charged (montmorillonite) mineral surfaces reveal that adsorption tendencies depend upon a variety of parameters, including tracer chemical properties, mineral surface type, and solvent type (water or toluene). Simulation snapshots and averaged density profiles reveal insight into the solvation and adsorption mechanisms that control the partitioning of these complexes in mixed liquid phases and nanopore environments. As a result, this work demonstrates the utility of molecular simulation in the design and screening of molecular tracers for use in subsurface applications.« less

Moisture-Induced Amorphous Phase Separation of Amorphous Solid Dispersions: Molecular Mechanism, Microstructure, and Its Impact on Dissolution Performance.

PubMed

Chen, Huijun; Pui, Yipshu; Liu, Chengyu; Chen, Zhen; Su, Ching-Chiang; Hageman, Michael; Hussain, Munir; Haskell, Roy; Stefanski, Kevin; Foster, Kimberly; Gudmundsson, Olafur; Qian, Feng

2018-01-01

Amorphous phase separation (APS) is commonly observed in amorphous solid dispersions (ASD) when exposed to moisture. The objective of this study was to investigate: (1) the phase behavior of amorphous solid dispersions composed of a poorly water-soluble drug with extremely low crystallization propensity, BMS-817399, and PVP, following exposure to different relative humidity (RH), and (2) the impact of phase separation on the intrinsic dissolution rate of amorphous solid dispersion. Drug-polymer interaction was confirmed in ASDs at different drug loading using infrared (IR) spectroscopy and water vapor sorption analysis. It was found that the drug-polymer interaction could persist at low RH (≤75% RH) but was disrupted after exposure to high RH, with the advent of phase separation. Surface morphology and composition of 40/60 ASD at micro-/nano-scale before and after exposure to 95% RH were also compared. It was found that hydrophobic drug enriched on the surface of ASD after APS. However, for the 40/60 ASD system, the intrinsic dissolution rate of amorphous drug was hardly affected by the phase behavior of ASD, which may be partially attributed to the low crystallization tendency of amorphous BMS-817399 and enriched drug amount on the surface of ASD. Intrinsic dissolution rate of PVP decreased resulting from APS, leading to a lower concentration in the dissolution medium, but supersaturation maintenance was not anticipated to be altered after phase separation due to the limited ability of PVP to inhibit drug precipitation and prolong the supersaturation of drug in solution. This study indicated that for compounds with low crystallization propensity and high hydrophobicity, the risk of moisture-induced APS is high but such phase separation may not have profound impact on the drug dissolution performance of ASDs. Therefore, application of ASD technology on slow crystallizers could incur low risks not only in physical stability but also in dissolution performance. Copyright © 2018 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

Water: a responsive small molecule.

PubMed

Shultz, Mary Jane; Vu, Tuan Hoang; Meyer, Bryce; Bisson, Patrick

2012-01-17

Unique among small molecules, water forms a nearly tetrahedral yet flexible hydrogen-bond network. In addition to its flexibility, this network is dynamic: bonds are formed or broken on a picosecond time scale. These unique features make probing the local structure of water challenging. Despite the challenges, there is intense interest in developing a picture of the local water structure due to water's fundamental importance in many fields of chemistry. Understanding changes in the local network structure of water near solutes likely holds the key to unlock problems from analyzing parameters that determine the three dimensional structure of proteins to modeling the fate of volatile materials released into the atmosphere. Pictures of the local structure of water are heavily influenced by what is known about the structure of ice. In hexagonal I(h) ice, the most stable form of solid water under ordinary conditions, water has an equal number of donor and acceptor bonds; a kind of symmetry. This symmetric tetrahedral coordination is only approximately preserved in the liquid. The most obvious manifestation of this altered tetrahedral bonding is the greater density in the liquid compared with the solid. Formation of an interface or addition of solutes further modifies the local bonding in water. Because the O-H stretching frequency is sensitive to the environment, vibrational spectroscopy provides an excellent probe for the hydrogen-bond structure in water. In this Account, we examine both local interactions between water and small solutes and longer range interactions at the aqueous surface. Locally, the results suggest that water is not a symmetric donor or acceptor, but rather has a propensity to act as an acceptor. In interactions with hydrocarbons, action is centered at the water oxygen. For soluble inorganic salts, interaction is greater with the cation than the anion. The vibrational spectrum of the surface of salt solutions is altered compared with that of neat water. Studies of local salt-water interactions suggest that the picture of the local water structure and the ion distribution at the surface deduced from the surface vibrational spectrum should encompass both ions of the salt.

Mechanistic Insights on the Photosensitized Chemistry of a Fatty Acid at the Air/Water Interface

PubMed Central

2016-01-01

Interfaces are ubiquitous in the environment and many atmospheric key processes, such as gas deposition, aerosol, and cloud formation are, at one stage or another, strongly impacted by physical and chemical processes occurring at interfaces. Here, the photoinduced chemistry of an air/water interface coated with nonanoic acid—a fatty acid surfactant we use as a proxy for chemically complex natural aqueous surface microlayers—was investigated as a source of volatile and semivolatile reactive organic species. The carboxylic acid coating significantly increased the propensity of photosensitizers, chosen to mimic those observed in real environmental waters, to partition to the interface and enhance reactivity there. Photochemical formation of functionalized and unsaturated compounds was systematically observed upon irradiation of these coated surfaces. The role of a coated interface appears to be critical in providing a concentrated medium allowing radical–radical reactions to occur in parallel with molecular oxygen additions. Mechanistic insights are provided from extensive analysis of products observed in both gas and aqueous phases by online switchable reagent ion-time of flight-mass spectrometry and by off-line ultraperformance liquid chromatography coupled to a Q Exactive high resolution mass spectrometer through heated electrospray ionization, respectively. PMID:27611489

Water reclamation from emulsified oily wastewater via effective forward osmosis hollow fiber membranes under the PRO mode.

PubMed

Han, Gang; de Wit, Jos S; Chung, Tai-Shung

2015-09-15

By using a novel hydrophilic cellulose acetate butyrate (CAB) as the membrane material for the hollow fiber substrate and modifying its outer surface by polydopamine (PDA) coating and inner surface by interfacial polymerization, we have demonstrated that the thin-film composite (TFC) membranes can be effectively used for sustainable water reclamation from emulsified oil/water streams via forward osmosis (FO) under the pressure retarded osmosis (PRO) mode. The newly developed TFC-FO hollow fiber membrane shows characteristics of high water flux, outstanding salt and oil rejection, and low fouling propensity. Under the PRO mode, the newly developed TFC-FO membrane exhibits a water flux of 37.1 L m(-2) h(-1) with an oil rejection of 99.9% using a 2000 ppm soybean oil/water emulsion as the feed and 1 M NaCl as the draw solution. Remarkable anti-fouling behaviors have also been observed. Under the PRO mode, the water flux decline is only 10% of the initial value even after a 12 h test for oil/water separation. The water flux of the fouled membrane can be effectively restored to 97% of the original value by water rinses on the fiber outer surface without using any chemicals. Furthermore, the flux declines are only 25% and 52% when the water recovery of a 2000 ppm soybean oil/water emulsion and a 2000 ppm petroleum oil/water emulsion containing 0.04 M NaCl reaches 82%, respectively. This study may not only provide insightful guidelines for the fabrication of effective TFC-FO membranes with high performance and low fouling behaviors for oily wastewater under the PRO mode but also add an alternative perspective to the design of new materials for water purification purposes. Copyright © 2015 Elsevier Ltd. All rights reserved.

Environmental Accounting for the Urban Water System: Past, Present and Future - Oregon

EPA Science Inventory

The modern urban water system (UWS), or the provision of supply, sanitation and drainage services in an urban context, represents the ever-evolving physical manifestation of society’s propensity to solve pressing water problems. While solutions generally entail immediate be...

Factors that drive peptide assembly and fibril formation: experimental and theoretical analysis of Sup35 NNQQNY mutants.

PubMed

Do, Thanh D; Economou, Nicholas J; LaPointe, Nichole E; Kincannon, William M; Bleiholder, Christian; Feinstein, Stuart C; Teplow, David B; Buratto, Steven K; Bowers, Michael T

2013-07-18

Residue mutations have substantial effects on aggregation kinetics and propensities of amyloid peptides and their aggregate morphologies. Such effects are attributed to conformational transitions accessed by various types of oligomers such as steric zipper or single β-sheet. We have studied the aggregation propensities of six NNQQNY mutants: NVVVVY, NNVVNV, NNVVNY, VIQVVY, NVVQIY, and NVQVVY in water using a combination of ion-mobility mass spectrometry, transmission electron microscopy, atomic force microscopy, and all-atom molecular dynamics simulations. Our data show a strong correlation between the tendency to form early β-sheet oligomers and the subsequent aggregation propensity. Our molecular dynamics simulations indicate that the stability of a steric zipper structure can enhance the propensity for fibril formation. Such stability can be attained by either hydrophobic interactions in the mutant peptide or polar side-chain interdigitations in the wild-type peptide. The overall results display only modest agreement with the aggregation propensity prediction methods such as PASTA, Zyggregator, and RosettaProfile, suggesting the need for better parametrization and model peptides for these algorithms.

Effects of functionalization of carbon nanotubes on their dispersion in an ethylene glycol-water binary mixture--a molecular dynamics and ONIOM investigation.

PubMed

Balamurugan, Kanagasabai; Baskar, Prathab; Kumar, Ravva Mahesh; Das, Sumitesh; Subramanian, Venkatesan

2014-11-28

The present work utilizes classical molecular dynamics simulations to investigate the covalent functionalization of carbon nanotubes (CNTs) and their interaction with ethylene glycol (EG) and water molecules. The MD simulation reveals the dispersion of functionalized carbon nanotubes and the prevention of aggregation in aqueous medium. Further, residue-wise radial distribution function (RRDF) and atomic radial distribution function (ARDF) calculations illustrate the extent of interaction of -OH and -COOH functionalized CNTs with water molecules and the non-functionalized CNT surface with EG. As the presence of the number of functionalized nanotubes increases, enhancement in the propensity for the interaction with water molecules can be observed. However, the same trend decreases for the interaction of EG molecules. In addition, the ONIOM (M06-2X/6-31+G**:AM1) calculations have also been carried out on model systems to quantitatively determine the interaction energy (IE). It is found from these calculations that the relative enhancement in the interaction of water molecules with functionalized CNTs is highly favorable when compared to the interaction of EG.

Molecular mechanism of the adsorption process of an iodide anion into liquid-vapor interfaces of water-methanol mixtures

NASA Astrophysics Data System (ADS)

Annapureddy, Harsha V. R.; Dang, Liem X.

2012-12-01

To enhance our understanding of the molecular mechanism of ion adsorption to the interface of mixtures, we systematically carried out a free energy calculations study involving the transport of an iodide anion across the interface of a water-methanol mixture. Many body affects are taken into account to describe the interactions among the species. The surface propensities of I- at interfaces of pure water and methanol are well understood. In contrast, detailed knowledge of the molecular level adsorption process of I- at aqueous mixture interfaces has not been reported. In this paper, we explore how this phenomenon will be affected for mixed solvents with varying compositions of water and methanol. Our potential of mean force study as function of varying compositions indicated that I- adsorption free energies decrease from pure water to pure methanol but not linearly with the concentration of methanol. We analyze the computed density profiles and hydration numbers as a function of concentrations and ion positions with respect to the interface to further explain the observed phenomenon.

Fat, sugar and water intakes among families from the IDEFICS intervention and control groups: first observations from I.Family.

PubMed

Arvidsson, L; Bogl, L-H; Eiben, G; Hebestreit, A; Nagy, P; Tornaritis, M; Moreno, L A; Siani, A; Veidebaum, T; De Henauw, S; Lissner, L

2015-12-01

The objective of this paper is to investigate differences in diets of families in intervention versus control communities 5 years after the Identification and Prevention of Dietary- and Lifestyle-Induced Health Effects in Children and Infants intervention ended. Altogether, 4,691 families from the I.Family study with at least one participating parent and one child are included in this analysis. Diet quality indicators, defined as propensities to consume fat, sugar, water and fruit and vegetables, are calculated from a 59-item food frequency questionnaire. Multilevel linear models with random intercepts for study centre are used to determine whether mean diet indicators, calculated at the family level, differed as a function of previous exposure to the intervention. Families in the intervention communities reported a significantly lower sugar propensity (19.8% vs. 20.7% of total food items, p < 0.01) and a higher water propensity (47.3% vs. 46.0% of total beverages, p < 0.05) compared with families in the control communities, while fat and fruit and vegetables propensities were similar. No significant diet differences between intervention and control children were present at the Identification and Prevention of Dietary- and Lifestyle-Induced Health Effects in Children and Infants baseline. This result indicates better diet quality in intervention families, which was not present in children when their diets were assessed before the intervention, and gives some cause for optimism regarding the sustainability of some aspects of the diet intervention. © 2015 World Obesity.

Influence of physico-chemical, mechanical and morphological fingerpad properties on the frictional distinction of sticky/slippery surfaces

PubMed Central

Cornuault, Pierre-Henri; Carpentier, Luc; Bueno, Marie-Ange; Cote, Jean-Marc; Monteil, Guy

2015-01-01

This study investigates how the fingerpad hydrolipid film, shape, roughness and rigidity influence the friction when it rubs surfaces situated in the slippery psychophysical dimension. The studied counterparts comprised two ‘real’ (physical) surfaces and two ‘virtual’ surfaces. The latter were simulated with a tactile stimulator named STIMTAC. Thirteen women and 13 men rubbed their right forefingers against the different surfaces as their arms were displaced by a DC motor providing constant velocity and sliding distance. Tangential and normal forces were measured with a specific tribometer. The fingerpad hydrolipid film was characterized by Fourier transform infrared spectroscopy. The shape and roughness of fingers were extrapolated from replicas. Indentation measurements were carried out to determine fingerpad effective elastic modulus. A clear difference was observed between women and men in terms of friction behaviour. The concept of tactile frictional contrast (TFC) which was introduced quantifies an individual's propensity to distinguish two surfaces frictionally. The lipids/water ratio and water amount on the finger skin significantly influenced the TFC. A correlation was observed between the TFC and fingerpad roughness, i.e. the height of the fingerpad ridges. This is essentially owing to gender differences. A significant difference between men's and women's finger topography was also noted, because our results suggested that men have rougher fingers than women. The friction measurements did not correlate with the fingerpad curvature nor with the epidermal ridges' spatial period. PMID:26269232

The susceptibility of Staphylococcus aureus CIP 65.8 and Pseudomonas aeruginosa ATCC 9721 cells to the bactericidal action of nanostructured Calopteryx haemorrhoidalis damselfly wing surfaces.

PubMed

Truong, Vi Khanh; Geeganagamage, Nipuni Mahanamanam; Baulin, Vladimir A; Vongsvivut, Jitraporn; Tobin, Mark J; Luque, Pere; Crawford, Russell J; Ivanova, Elena P

2017-06-01

Nanostructured insect wing surfaces have been reported to possess the ability to resist bacterial colonization through the mechanical rupture of bacterial cells coming into contact with the surface. In this work, the susceptibility of physiologically young, mature and old Staphylococcus aureus CIP 65.8 and Pseudomonas aeruginosa ATCC 9721 bacterial cells, to the action of the bactericidal nano-pattern of damselfly Calopteryx haemorrhoidalis wing surfaces, was investigated. The results were obtained using several surface characterization techniques including optical profilometry, scanning electron microscopy, synchrotron-sourced Fourier transform infrared microspectroscopy, water contact angle measurements and antibacterial assays. The data indicated that the attachment propensity of physiologically young S. aureus CIP 65.8 T and mature P. aeruginosa ATCC 9721 bacterial cells was greater than that of the cells at other stages of growth. Both the S. aureus CIP 65.8 T and P. aeruginosa ATCC 9721 cells, grown at the early (1 h) and late stationary phase (24 h), were found to be most susceptible to the action of the wings, with up to 89.7 and 61.3% as well as 97.9 and 97.1% dead cells resulting from contact with the wing surface, respectively.

Spatiotemporal variation of long-term drought propensity through reliability-resilience-vulnerability based Drought Management Index

NASA Astrophysics Data System (ADS)

Chanda, Kironmala; Maity, Rajib; Sharma, Ashish; Mehrotra, Rajeshwar

2014-10-01

This paper characterizes the long-term, spatiotemporal variation of drought propensity through a newly proposed, namely Drought Management Index (DMI), and explores its predictability in order to assess the future drought propensity and adapt drought management policies for a location. The DMI was developed using the reliability-resilience-vulnerability (RRV) rationale commonly used in water resources systems analysis, under the assumption that depletion of soil moisture across a vertical soil column is equivalent to the operation of a water supply reservoir, and that drought should be managed not simply using a measure of system reliability, but should also take into account the readiness of the system to bounce back from drought to a normal state. Considering India as a test bed, 5 year long monthly gridded (0.5° Lat × 0.5° Lon) soil moisture data are used to compute the RRV at each grid location falling within the study domain. The Permanent Wilting Point (PWP) is used as the threshold, indicative of transition into water stress. The association between resilience and vulnerability is then characterized through their joint probability distribution ascertained using Plackett copula models for four broad soil types across India. The joint cumulative distribution functions (CDF) of resilience and vulnerability form the basis for estimating the DMI as a five-yearly time series at each grid location assessed. The status of DMI over the past 50 years indicate that drought propensity is consistently low toward northern and north eastern parts of India but higher in the western part of peninsular India. Based on the observed past behavior of DMI series on a climatological time scale, a DMI prediction model comprising deterministic and stochastic components is developed. The predictability of DMI for a lead time of 5 years is found to vary across India, with a Pearson correlation coefficient between observed and predicted DMI above 0.6 over most of the study area, indicating a reasonably good potential for drought management in the medium term water resources planning horizon.

Composite Membrane with Underwater-Oleophobic Surface for Anti-Oil-Fouling Membrane Distillation.

PubMed

Wang, Zhangxin; Hou, Deyin; Lin, Shihong

2016-04-05

In this study, we fabricated a composite membrane for membrane distillation (MD) by modifying a commercial hydrophobic polyvinylidene fluoride (PVDF) membrane with a nanocomposite coating comprising silica nanoparticles, chitosan hydrogel and fluoro-polymer. The composite membrane exhibits asymmetric wettability, with the modified surface being in-air hydrophilic and underwater oleophobic, and the unmodified surface remaining hydrophobic. By comparing the performance of the composite membrane and the pristine PVDF membrane in direct contact MD experiments using a saline emulsion with 1000 ppm crude oil (in water), we showed that the fabricated composite membrane was significantly more resistant to oil fouling compared to the pristine hydrophobic PVDF membrane. Force spectroscopy was conducted for the interaction between an oil droplet and the membrane surface using a force tensiometer. The difference between the composite membrane and the pristine PVDF membrane in their interaction with an oil droplet served to explain the difference in the fouling propensities between these two membranes observed in MD experiments. The results from this study suggest that underwater oleophobic coating can effectively mitigate oil fouling in MD operations, and that the fabricated composite membrane with asymmetric wettability can enable MD to desalinate hypersaline wastewater with high concentrations of hydrophobic contaminants.

Bubble bursting as an aerosol generation mechanism during an oil spill in the deep-sea environment: laboratory experimental demonstration of the transport pathway.

PubMed

Ehrenhauser, Franz S; Avij, Paria; Shu, Xin; Dugas, Victoria; Woodson, Isaiah; Liyana-Arachchi, Thilanga; Zhang, Zenghui; Hung, Francisco R; Valsaraj, Kalliat T

2014-01-01

Oil spills in the deep-sea environment such as the 2010 Deep Water Horizon oil spill in the Gulf of Mexico release vast quantities of crude oil into the sea-surface environment. Various investigators have discussed the marine transport and fate of the oil into different environmental compartments (air, water, sediment, and biota). The transport of the oil into the atmosphere in these previous investigations has been limited to only evaporation, a volatility dependent pathway. In this work, we studied the aerosolization of oil spill matter via bursting bubbles as they occur during whitecaps in a laboratory aerosolization reactor. By evaluating the alkane content in oil mousse, crude oil, the gas phase, and particulate matter we clearly demonstrate that aerosolization via bursting bubbles is a solubility and volatility independent transport pathway for alkanes. The signature of alkane fractions in the native oil and aerosolized matter matched well especially for the less volatile alkanes (C20-C29). Scanning electron microscope interfaced with energy dispersive X-ray images identified the carbon fractions associated with salt particles of aerosols. Theoretical molecular dynamics simulations in the accompanying paper lend support to the observed propensity for alkanes at air-salt water interfaces of breaking bubbles and the produced droplets. The presence of a dispersant in the aqueous phase increased the oil ejection rate at the surface especially for the C20-C29 alkanes. The information presented here emphasizes the need to further study sea-spray aerosols as a possible transport vector for spilled oil in the sea surface environment.

Previous success and current body condition determine breeding propensity in Lesser Scaup: evidence for the individual heterogeneity hypothesis

USGS Publications Warehouse

Warren, Jeffrey M.; Cutting, Kyle A.; Takekawa, John Y.; De La Cruz, Susan E. W.; Williams, Tony D.; Koons, David N.

2014-01-01

The decision to breed influences an individual's current and future reproduction, and the proportion of individuals that breed is an important determinant of population dynamics. Age, experience, individual quality, and environmental conditions have all been demonstrated to influence breeding propensity. To elucidate which of these factors exerts the greatest influence on breeding propensity in a temperate waterfowl, we studied female Lesser Scaup (Aythya affinis) breeding in southwestern Montana. Females were captured during the breeding seasons of 2007–2009, and breeding status was determined on the basis of (1) presence of an egg in the oviduct or (2) blood plasma vitellogenin (VTG) levels. Presence on the study site in the previous year, a proxy for adult female success, was determined with stable isotope signatures of a primary feather collected at capture. Overall, 57% of females had evidence of breeding at the time of capture; this increased to 86% for females captured on or after peak nest initiation. Capture date and size-adjusted body condition positively influenced breeding propensity, with a declining body-condition threshold through the breeding season. We did not detect an influence of age on breeding propensity. Drought conditions negatively affected breeding propensity, reducing the proportion of breeding females to 0.85 (SE = 0.05) from 0.94 (SE = 0.03) during normal-water years. A female that was present in the previous breeding season was 5% more likely to breed than a female that was not present then. The positive correlation between age and experience makes it difficult to differentiate the roles of age, experience, and individual quality in reproductive success in vertebrates. Our results indicate that individual quality, as expressed by previous success and current body condition, may be among the most important determinants of breeding propensity in female Lesser Scaup, providing further support for the individual heterogeneity hypothesis.

Assessing Pavement Surface Splash and Spray Impact on Road Users

DOT National Transportation Integrated Search

2015-10-01

This TechBrief describes the development of an assessment tool to characterize the propensity of highway sections to generate splash and spray during rainfall and the impact of splash and spray on road users.

Struvite formation and the fouling propensity of different materials.

PubMed

Doyle, J D; Oldring, K; Churchley, J; Parsons, S A

2002-09-01

Struvite (MgNH4PO4 x 6H2O) fouling was investigated to identify the impact supersaturation and material had on scaling rates. Tests were undertaken at three supersaturation ratios and with three different materials: stainless steel, teflon and acrylic. Impellers consisting of a clasp unit and two corrosion coupons that could be attached were used to mix centrate liquor and precipitation was initiated by the change in pH caused by degassing. Increasing the supersaturation ratio from 1.7 to 5.3 led to a doubling in the scaling rate of stainless-steel coupons. Experiments with acrylic and teflon coupons showed the influence of surface roughness upon scaling propensity. Coarsely roughened coupons following 40 h of mixing had a mass of 413 mg of struvite attached compared to smooth coupons that had a mass of 240 mg attached. Material did have an influence upon struvite fouling but this influence diminished with increasing surface roughness.

The symbiotic life of Symbiodinium in the open ocean within a new species of calcifying ciliate (Tiarina sp.).

PubMed

Mordret, Solenn; Romac, Sarah; Henry, Nicolas; Colin, Sébastien; Carmichael, Margaux; Berney, Cédric; Audic, Stéphane; Richter, Daniel J; Pochon, Xavier; de Vargas, Colomban; Decelle, Johan

2016-06-01

Symbiotic partnerships between heterotrophic hosts and intracellular microalgae are common in tropical and subtropical oligotrophic waters of benthic and pelagic marine habitats. The iconic example is the photosynthetic dinoflagellate genus Symbiodinium that establishes mutualistic symbioses with a wide diversity of benthic hosts, sustaining highly biodiverse reef ecosystems worldwide. Paradoxically, although various species of photosynthetic dinoflagellates are prevalent eukaryotic symbionts in pelagic waters, Symbiodinium has not yet been reported in symbiosis within oceanic plankton, despite its high propensity for the symbiotic lifestyle. Here we report a new pelagic photosymbiosis between a calcifying ciliate host and the microalga Symbiodinium in surface ocean waters. Confocal and scanning electron microscopy, together with an 18S rDNA-based phylogeny, showed that the host is a new ciliate species closely related to Tiarina fusus (Colepidae). Phylogenetic analyses of the endosymbionts based on the 28S rDNA gene revealed multiple novel closely related Symbiodinium clade A genotypes. A haplotype network using the high-resolution internal transcribed spacer-2 marker showed that these genotypes form eight divergent, biogeographically structured, subclade types that do not seem to associate with any benthic hosts. Ecological analyses using the Tara Oceans metabarcoding data set (V9 region of the 18S rDNA) and contextual oceanographic parameters showed a global distribution of the symbiotic partnership in nutrient-poor surface waters. The discovery of the symbiotic life of Symbiodinium in the open ocean provides new insights into the ecology and evolution of this pivotal microalga and raises new hypotheses about coastal pelagic connectivity.

The symbiotic life of Symbiodinium in the open ocean within a new species of calcifying ciliate (Tiarina sp.)

PubMed Central

Mordret, Solenn; Romac, Sarah; Henry, Nicolas; Colin, Sébastien; Carmichael, Margaux; Berney, Cédric; Audic, Stéphane; Richter, Daniel J; Pochon, Xavier; de Vargas, Colomban; Decelle, Johan

2016-01-01

Symbiotic partnerships between heterotrophic hosts and intracellular microalgae are common in tropical and subtropical oligotrophic waters of benthic and pelagic marine habitats. The iconic example is the photosynthetic dinoflagellate genus Symbiodinium that establishes mutualistic symbioses with a wide diversity of benthic hosts, sustaining highly biodiverse reef ecosystems worldwide. Paradoxically, although various species of photosynthetic dinoflagellates are prevalent eukaryotic symbionts in pelagic waters, Symbiodinium has not yet been reported in symbiosis within oceanic plankton, despite its high propensity for the symbiotic lifestyle. Here we report a new pelagic photosymbiosis between a calcifying ciliate host and the microalga Symbiodinium in surface ocean waters. Confocal and scanning electron microscopy, together with an 18S rDNA-based phylogeny, showed that the host is a new ciliate species closely related to Tiarina fusus (Colepidae). Phylogenetic analyses of the endosymbionts based on the 28S rDNA gene revealed multiple novel closely related Symbiodinium clade A genotypes. A haplotype network using the high-resolution internal transcribed spacer-2 marker showed that these genotypes form eight divergent, biogeographically structured, subclade types that do not seem to associate with any benthic hosts. Ecological analyses using the Tara Oceans metabarcoding data set (V9 region of the 18S rDNA) and contextual oceanographic parameters showed a global distribution of the symbiotic partnership in nutrient-poor surface waters. The discovery of the symbiotic life of Symbiodinium in the open ocean provides new insights into the ecology and evolution of this pivotal microalga and raises new hypotheses about coastal pelagic connectivity. PMID:26684730

Alteration of stream temperature by natural and artificial beaver dams.

PubMed

Weber, Nicholas; Bouwes, Nicolaas; Pollock, Michael M; Volk, Carol; Wheaton, Joseph M; Wathen, Gus; Wirtz, Jacob; Jordan, Chris E

2017-01-01

Beaver are an integral component of hydrologic, geomorphic, and biotic processes within North American stream systems, and their propensity to build dams alters stream and riparian structure and function to the benefit of many aquatic and terrestrial species. Recognizing this, beaver relocation efforts and/or application of structures designed to mimic the function of beaver dams are increasingly being utilized as effective and cost-efficient stream and riparian restoration approaches. Despite these verities, the notion that beaver dams negatively impact stream habitat remains common, specifically the assumption that beaver dams increase stream temperatures during summer to the detriment of sensitive biota such as salmonids. In this study, we tracked beaver dam distributions and monitored water temperature throughout 34 km of stream for an eight-year period between 2007 and 2014. During this time the number of natural beaver dams within the study area increased by an order of magnitude, and an additional 4 km of stream were subject to a restoration manipulation that included installing a high-density of Beaver Dam Analog (BDA) structures designed to mimic the function of natural beaver dams. Our observations reveal several mechanisms by which beaver dam development may influence stream temperature regimes; including longitudinal buffering of diel summer temperature extrema at the reach scale due to increased surface water storage, and creation of cool-water channel scale temperature refugia through enhanced groundwater-surface water connectivity. Our results suggest that creation of natural and/or artificial beaver dams could be used to mitigate the impact of human induced thermal degradation that may threaten sensitive species.

Alteration of stream temperature by natural and artificial beaver dams

PubMed Central

Bouwes, Nicolaas; Pollock, Michael M.; Volk, Carol; Wheaton, Joseph M.; Wathen, Gus; Wirtz, Jacob; Jordan, Chris E.

2017-01-01

Beaver are an integral component of hydrologic, geomorphic, and biotic processes within North American stream systems, and their propensity to build dams alters stream and riparian structure and function to the benefit of many aquatic and terrestrial species. Recognizing this, beaver relocation efforts and/or application of structures designed to mimic the function of beaver dams are increasingly being utilized as effective and cost-efficient stream and riparian restoration approaches. Despite these verities, the notion that beaver dams negatively impact stream habitat remains common, specifically the assumption that beaver dams increase stream temperatures during summer to the detriment of sensitive biota such as salmonids. In this study, we tracked beaver dam distributions and monitored water temperature throughout 34 km of stream for an eight-year period between 2007 and 2014. During this time the number of natural beaver dams within the study area increased by an order of magnitude, and an additional 4 km of stream were subject to a restoration manipulation that included installing a high-density of Beaver Dam Analog (BDA) structures designed to mimic the function of natural beaver dams. Our observations reveal several mechanisms by which beaver dam development may influence stream temperature regimes; including longitudinal buffering of diel summer temperature extrema at the reach scale due to increased surface water storage, and creation of cool—water channel scale temperature refugia through enhanced groundwater—surface water connectivity. Our results suggest that creation of natural and/or artificial beaver dams could be used to mitigate the impact of human induced thermal degradation that may threaten sensitive species. PMID:28520714

Body composition and personality traits in so-Yang type males.

PubMed

Yoon, Jiwon; Nam, Jiho; Leem, Chae Hun; Kim, Jong Yeol

2017-08-22

The purpose of the present study was to examine the body composition of So-Yang type males according to Sasang constitutional medicine, which is popular in Korea. Different Sasang constitutional types are associated with different muscle distributions, body shapes, and disease susceptibilities. We used the Sasang Personality Questionnaire (SPQ) as a measure of the temperament of each Sasang type. In total, 953 subjects aged over 20 years were recruited in Korea. We collected anthropometric parameters and bioimpedence information from the subjects and administered the SPQ. A logistic regression was conducted to calculate propensity scores. The percentage of skeletal muscle mass in So-Yang (SY) and non-So-Yang (non-SY) males was 45.8 ± 2.7 and 44.2 ± 3.3, respectively, before matching and 45.8 ± 2.6 and 44.9 ± 3.0, respectively, after propensity score matching. The extracellular water (ECW)/intracellular water (ICW) and extracellular water (ECW)/total body water (TBW) ratios and SPQ scores were significantly different between the SY and non-SY types. This study suggested that the SY type may be significantly and independently associated with body composition and could be associated with personality.

Distinct role of hydration water in protein misfolding and aggregation revealed by fluctuating thermodynamics analysis.

PubMed

Chong, Song-Ho; Ham, Sihyun

2015-04-21

Protein aggregation in aqueous cellular environments is linked to diverse human diseases. Protein aggregation proceeds through a multistep process initiated by conformational transitions, called protein misfolding, of monomer species toward aggregation-prone structures. Various forms of aggregate species are generated through the association of misfolded monomers including soluble oligomers and amyloid fibrils. Elucidating the molecular mechanisms and driving forces involved in the misfolding and subsequent association has been a central issue for understanding and preventing protein aggregation diseases such as Alzheimer's, Parkinson's, and type II diabetes. In this Account, we provide a thermodynamic perspective of the misfolding and aggregation of the amyloid-beta (Aβ) protein implicated in Alzheimer's disease through the application of fluctuating thermodynamics. This approach "dissects" the conventional thermodynamic characterization of the end states into the one of the fluctuating processes connecting them, and enables one to analyze variations in the thermodynamic functions that occur during the course of protein conformational changes. The central quantity in this approach is the solvent-averaged effective energy, f = Eu + Gsolv, comprising the protein potential energy (Eu) and the solvation free energy (Gsolv), whose time variation reflects the protein dynamics on the free energy landscape. Protein configurational entropy is quantified by the magnitude of fluctuations in f. We find that misfolding of the Aβ monomer when released from a membrane environment to an aqueous phase is driven by favorable changes in protein potential energy and configurational entropy, but it is also accompanied by an unfavorable increase in solvation free energy. The subsequent dimerization of the misfolded Aβ monomers occurs in two steps. The first step, where two widely separated monomers come into contact distance, is driven by water-mediated attraction, that is, by a decrease in solvation free energy, harnessing the monomer solvation free energy earned during the misfolding. The second step, where a compact dimer structure is formed, is driven by direct protein-protein interactions, but again it is accompanied by an increase in solvation free energy. The increased solvation free energy of the dimer will function as the driving force to recruit another Aβ protein in the approach stage of subsequent oligomerizations. The fluctuating thermodynamics analysis of the misfolding and dimerization of the Aβ protein indicates that the interaction of the protein with surrounding water plays a critical role in protein aggregation. Such a water-centric perspective is further corroborated by demonstrating that, for a large number of Aβ mutants and mutants of other protein systems, the change in the experimental aggregation propensity upon mutation has a significant correlation with the protein solvation free energy change. We also find striking discrimination between the positively and negatively charged residues on the protein surface by surrounding water molecules, which is shown to play a crucial role in determining the protein aggregation propensity. We argue that the protein total charge dictates such striking behavior of the surrounding water molecules. Our results provide new insights for understanding and predicting the protein aggregation propensity, thereby offering novel design principles for producing aggregation-resistant proteins for biotherapeutics.

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

Gupta, Preeti; Deep, Shashank, E-mail: sdeep@chemistry.iitd.ac.in

Highlights: • HCAII forms amyloid-like aggregates at moderate concentration of trifluoroethanol. • Protein adopts a state between β-sheet and α-helix at moderate % of TFE. • Hydrophobic surface(s) of partially structured conformation forms amyloid. • High % of TFE induces stable α-helical state preventing aggregation. - Abstract: In the present work, we examined the correlation between 2,2,2-trifluoroethanol (TFE)-induced conformational transitions of human carbonic anhydrase II (HCAII) and its aggregation propensity. Circular dichroism data indicates that protein undergoes a transition from β-sheet to α-helix on addition of TFE. The protein was found to aggregate maximally at moderate concentration of TFE atmore » which it exists somewhere between β-sheet and α-helix, probably in extended non-native β-sheet conformation. Thioflavin-T (ThT) and Congo-Red (CR) assays along with fluorescence microscopy and transmission electron microscopy (TEM) data suggest that the protein aggregates induced by TFE possess amyloid-like features. Anilino-8-naphthalene sulfonate (ANS) binding studies reveal that the exposure of hydrophobic surface(s) was maximum in intermediate conformation. Our study suggests that the exposed hydrophobic surface and/or the disruption of the structural features protecting a β-sheet protein might be the major reason(s) for the high aggregation propensity of non-native intermediate conformation of HCAII.« less

Photodegradation of veterinary ionophore antibiotics under UV and solar irradiation.

PubMed

Sun, Peizhe; Pavlostathis, Spyros G; Huang, Ching-Hua

2014-11-18

The veterinary ionophore antibiotics (IPAs) are extensively used as coccidiostats and growth promoters and are released to the environment via land application of animal waste. Due to their propensity to be transported with runoff, IPAs likely end up in surface waters where they are subject to photodegradation. This study is among the first to investigate the photodegradation of three commonly used IPAs, monensin (MON), salinomycin (SAL) and narasin (NAR), under UV and solar irradiation. Results showed that MON was persistent in a deionized (DI) water matrix when exposed to UV and sunlight, whereas SAL and NAR could undergo direct photolysis with a high quantum yield. Water components including nitrate and dissolved organic matter had a great impact on the photodegradation of IPAs. A pseudosteady state kinetic model was successfully applied to predict IPAs' photodegradation rates in real water matrices. Applying LC/MS/MS, multiple photolytic transformation products of IPAs were observed and their structures were proposed. The direct photolysis of SAL and NAR occurred via cleavage on the ketone moiety and self-sensitized photolysis. With the presence of nitrate, MON was primarily degraded by hydroxyl radicals, whereas SAL showed reactivity toward both hydroxyl and nitrogen-dioxide radicals. Additionally, toxicity tests showed that photodegradation of SAL eliminated its antibiotic properties against Bacillus subtilis.

Impact of Sr-Incorporation on Cr Oxidation and Water Dissociation in La(1-x)SrxCrO3

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

Stoerzinger, Kelsey A.; Du, Yingge; Ihm, Kyuwook

2018-01-17

The oxidation and reduction of metal oxides and their interaction with the environment play a critical role in material stability and the ability to catalyze reactions. The local change in valence and formation of surface adsorbates affect the oxide electronic structure and chemical reactivity, yet are challenging to probe experimentally. Here we present a detailed study of the oxidation and reduction of Cr in the perovskite oxide family of La(1-x)SrxCrO3 using ambient pressure X-ray photoelectron spectroscopy. The incorporation of Sr increases the propensity to oxidize the surface, leading to the presence of Cr4+ and Cr6+ principally confined to the topmore » unit cell when in equilibrium with O2 gas. These acidic sites are readily reduced to Cr3+ in equilibrium with H2O vapor, and the resultant amount of hydroxyls formed from the dissociation of H2O is directly proportional to the density of surface sites which had been oxidized. Our quantification of the redox stability of La(1-x)SrxCrO3 and the relationship between the extent of oxidation, reduction, and hydroxylation with Sr yields important insight into the surface functionality during electrochemical applications.« less

Impact of Sr-Incorporation on Cr Oxidation and Water Dissociation in La (1- x ) Sr x CrO 3

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

Stoerzinger, Kelsey A.; Du, Yingge; Ihm, Kyuwook

The oxidation and reduction of metal oxides and their interaction with the environment play a critical role in material stability and the ability to catalyze reactions. The local change in valence and formation of surface adsorbates affect the oxide electronic structure and chemical reactivity, yet are challenging to probe experimentally. Here we present a detailed study of the oxidation and reduction of Cr in the perovskite oxide family of La(1-x)SrxCrO3 using ambient pressure X-ray photoelectron spectroscopy. The incorporation of Sr increases the propensity to oxidize the surface, leading to the presence of Cr4+ and Cr6+ principally confined to the topmore » unit cell when in equilibrium with O2 gas. These acidic sites are readily reduced to Cr3+ in equilibrium with H2O vapor, and the resultant amount of hydroxyls formed from the dissociation of H2O is directly proportional to the density of surface sites which had been oxidized. Our quantification of the redox stability of La(1-x)SrxCrO3 and the relationship between the extent of oxidation, reduction, and hydroxylation with Sr yields important insight into the surface functionality during electrochemical applications.« less

Propensities of peptides containing the Asn-Gly segment to form β-turn and β-hairpin structures.

PubMed

Kang, Young Kee; Yoo, In Kee

2016-09-01

The propensities of peptides that contain the Asn-Gly segment to form β-turn and β-hairpin structures were explored using the density functional methods and the implicit solvation model in CH2 Cl2 and water. The populations of preferred β-turn structures varied depending on the sequence and solvent polarity. In solution, β-hairpin structures with βI' turn motifs were most preferred for the heptapeptides containing the Asn-Gly segment regardless of the sequence of the strands. These preferences in solution are consistent with the corresponding X-ray structures. The sequence, H-bond strengths, solvent polarity, and conformational flexibility appeared to interact to determine the preferred β-hairpin structure of each heptapeptide, although the β-turn segments played a role in promoting the formation of β-hairpin structures and the β-hairpin propensity varied. In the heptapeptides containing the Asn-Gly segment, the β-hairpin formation was enthalpically favored and entropically disfavored at 25°C in water. The calculated results for β-turns and β-hairpins containing the Asn-Gly segment imply that these structural preferences may be useful for the design of bioactive macrocyclic peptides containing β-hairpin mimics and the design of binding epitopes for protein-protein and protein-nucleic acid recognitions. © 2016 Wiley Periodicals, Inc. Biopolymers 105: 653-664, 2016. © 2016 Wiley Periodicals, Inc.

Influence of humic acid on the stability and bacterial toxicity of zinc oxide nanoparticles in water.

PubMed

Akhil, K; Chandran, Preethy; Sudheer Khan, S

2015-12-01

The present study investigated the stability of zinc oxide nanoparticles (ZnO NPs) by the adsorption of humic acid (HA) and the mechanism of adsorption. The effect of humic acid on NP toxicity was determined by Escherichia coli (ATCC 13534), E. coli (ATCC 25922), and Pseudomonas putida (MTCC 4910). The nanoparticles showed low zeta potential and were least stable in the absence of HA. However, the negative surface charge of the particles increased in the presence of HA (0-50mg/L) that reduced the propensity of nanoparticles to aggregate in water. A decrease in absorbance of ZnO NPs at 375 nm (plasmon peak) was noted in the presence of HA by UV-visible spectrophotometric analysis. A blue shift towards 370 nm was noted when the concentration of HA was above 20mg/L. The HA adsorbed ZnO NPs showed higher zeta potential (>-30 mV) and were highly stable. HA reduced the photocatalytic activity of ZnO and at the same time increased the photostability of ZnO. Copyright © 2015 Elsevier B.V. All rights reserved.

Tenderizing Meat with Explosives

NASA Astrophysics Data System (ADS)

Gustavson, Paul K.; Lee, Richard J.; Chambers, George P.; Solomon, Morse B.; Berry, Brad W.

2001-06-01

Investigators at the Food Technology and Safety Laboratory have had success tenderizing meat by explosively shock loading samples submerged in water. This technique, referred to as the Hydrodynamic Pressure (HDP) Process, is being developed to improve the efficiency and reproducibility of the beef tenderization processing over conventional aging techniques. Once optimized, the process should overcome variability in tenderization currently plaguing the beef industry. Additional benefits include marketing lower quality grades of meat, which have not been commercially viable due to a low propensity to tenderization. The simplest and most successful arrangement of these tests has meat samples (50 to 75 mm thick) placed on a steel plate at the bottom of a plastic water vessel. Reported here are tests which were instrumented by Indian Head investigators. Carbon-composite resistor-gauges were used to quantify the shock profile delivered to the surface of the meat. PVDF and resistor gauges (used later in lieu of PVDF) provided data on the pressure-time history at the meat/steel interface. Resulting changes in tenderization were correlated with increasing shock duration, which were provided by various explosives.

Bacterial attachment to RO membranes surface-modified by concentration-polarization-enhanced graft polymerization.

PubMed

Bernstein, Roy; Belfer, Sofia; Freger, Viatcheslav

2011-07-15

Concentration polarization-enhanced radical graft polymerization, a facile surface modification technique, was examined as an approach to reduce bacterial deposition onto RO membranes and thus contribute to mitigation of biofouling. For this purpose an RO membrane ESPA-1 was surface-grafted with a zwitterionic and negatively and positively charged monomers. The low monomer concentrations and low degrees of grafting employed in modifications moderately reduced flux (by 20-40%) and did not affect salt rejection, yet produced substantial changes in surface chemistry, charge and hydrophilicity. The propensity to bacterial attachment of original and modified membranes was assessed using bacterial deposition tests carried out in a parallel plate flow setup using a fluorescent strain of Pseudomonas fluorescens. Compared to unmodified ESPA-1 the deposition (mass transfer) coefficient was significantly increased for modification with the positively charged monomer. On the other hand, a substantial reduction in bacterial deposition rates was observed for membranes modified with zwitterionic monomer and, still more, with very hydrophilic negatively charged monomers. This trend is well explained by the effects of surface charge (as measured by ζ-potential) and hydrophilicity (contact angle). It also well correlated with force distance measurements by AFM using surrogate spherical probes with a negative surface charge mimicking the bacterial surface. The positively charged surface showed a strong hysteresis with a large adhesion force, which was weaker for unmodified ESPA-1 and still weaker for zwitterionic surface, while negatively charged surface showed a long-range repulsion and negligible hysteresis. These results demonstrate the potential of using the proposed surface- modification approach for varying surface characteristics, charge and hydrophilicity, and thus minimizing bacterial deposition and potentially reducing propensity biofouling.

Methamphetamine Users Have Increased Dental Disease: A Propensity Score Analysis.

PubMed

Shetty, V; Harrell, L; Clague, J; Murphy, D A; Dye, B A; Belin, T R

2016-07-01

Methamphetamine (MA) users are assumed to have a high burden of tooth decay. Less clear is how the distribution and severity of dental caries in MA users differ from the general population. Using a covariate-balancing propensity score strategy, we investigated the differential effects of MA use on dental caries by comparing the patterns of decayed, missing, and filled teeth in a community sample of 571 MA users with a subset of 2,755 demographically similar control individuals selected from a National Health and Nutrition Examination Survey (NHANES) cohort. Recruited over a 2-y period with a stratified sampling protocol, the MA users underwent comprehensive dental examinations by 3 trained and calibrated dentists using NHANES protocols. Propensity scores were estimated with logistic regression based on background characteristics, and a subset of closely matched subjects was stratified into quintiles for comparisons. MA users were twice as likely to have untreated caries (odds ratio [OR] = 2.08; 95% confidence interval [95% CI]: 1.55 to 2.78) and 4 times more likely to have caries experience (OR = 4.06; 95% CI: 2.24 to 7.34) than the control group of NHANES participants. Additionally, MA users were twice as likely to have 2 more decayed, missing, or filled teeth (OR = 2.08; 95% CI: 1.29 to 2.79) than the NHANES participants. The differential involvement of the teeth surfaces in MA users was quite distinctive, with carious surface involvement being highest for the maxillary central incisors, followed by maxillary posterior premolars and molars. Users injecting MA had significantly higher rates of tooth decay compared with noninjectors (P = 0.04). Although MA users experienced decayed and missing dental surfaces more frequently than NHANES participants, NHANES participants had more restored surfaces, especially on molars. The high rates and distinctive patterns of dental caries observed could be used 1) to alert dentists to covert MA use in their patients and 2) as the basis for comprehensive management strategies. © International & American Associations for Dental Research 2016.

Evolving hydrologic connectivity in discontinuous permafrost lowlands: what it means for lake systems

NASA Astrophysics Data System (ADS)

Walvoord, M. A.; Jepsen, S. M.; Rover, J.; Voss, C. I.; Briggs, M. A.

2015-12-01

Permafrost influence on the hydrologic connectivity of surface water bodies in high-latitude lowlands is complicated by subsurface heterogeneity and the propensity of the system to change over time. In general, permafrost limits the subsurface exchange of water, solute, and nutrients between lakes and rivers. It follows that permafrost thaw could enhance subsurface hydrologic connectivity among surface water bodies, but the impact of this process on lake distribution is not well known. Changes in the extent of lakes in interior Alaska have important ecological and societal impacts since lakes provide (1) critical habitat for migratory arctic shorebirds and waterfowl, fish, and wildlife, and (2) provisional, recreational, and cultural resources for local communities. We utilize electromagnetic imaging of the shallow subsurface and remote sensing of lake level dynamics in the Yukon Flats of interior Alaska, USA, together with water balance modeling, to gain insight into the influence of discontinuous permafrost on lowland lake systems. In the study region with relatively low precipitation, observations suggest that lakes that are hydrologically isolated during normal conditions are sustained by periodic river flooding events, including ice-jam floods that occur during river ice break-up. Climatically-influenced alterations in flooding frequency and intensity, as well as depth to permafrost, are quantitatively assessed in the context of lake maintenance. Scenario modeling is used to evaluate lake level evolution under plausible changing conditions. Model results demonstrate how permafrost degradation can reduce the dependence of typical lowland lakes on flooding events. Study results also suggest that river flooding may recharge a more spatially widespread zone of lakes and wetlands under future scenarios of permafrost table deepening and enhanced subsurface hydrologic connectivity.

Theoretical study of binding and permeation of ether-based polymers through interfaces.

PubMed

Samanta, Susruta; Hezaveh, Samira; Roccatano, Danilo

2013-11-27

We present a molecular dynamics simulation study on the interactions of poly(ethylene oxide) (PEO), poly(propylene oxide) (PPO), and their ABA-type block copolymer, poloxamers, at water/n-heptane and 1,2-dimyristoyl-sn-glycero-3-phospatidycholine (DMPC) lipid bilayer/water interfaces. The partition coefficients in water/1-octanol of the linear polyethers up to three monomers were calculated. The partition coefficients evidenced a higher hydrophobicity of the PPO in comparison to PEO. At the water/n-heptane interface, the polymers tend to adopt elongated conformations in agreement with similar experimental ellipsometry studies of different poloxamers. In the case of the poloxamers at the n-heptane/water interface, the stronger preference of the PPO block for the hydrophobic phase resulted in bottle-brush-type polymer conformations. At lipid bilayer/water interface, the PEO polymers, as expected from their hydrophilic nature, are weakly adsorbed on the surface of the lipid bilayer and locate in the water phase close to the headgroups. The free energy barriers of permeation calculated for short polymer chains suggest a thermodynamics propensity for the water phase that increase with the chain length. The lower affinity of PEO for the hydrophobic interior of the lipid bilayer resulted in the spontaneous expulsion within the simulation time. On the contrary, PPO chains and poloxamers have a longer residence time inside the bilayer, and they tend to concentrate in the tail region of the bilayer near the polar headgroups. In addition, polymers with PPO unit length comparable to the thickness of the hydrophobic region of the bilayer tend to span across the bilayer.

Marine Aerosols and Clouds.

PubMed

Brooks, Sarah D; Thornton, Daniel C O

2018-01-03

The role of marine bioaerosols in cloud formation and climate is currently so uncertain that even the sign of the climate forcing is unclear. Marine aerosols form through direct emissions and through the conversion of gas-phase emissions to aerosols in the atmosphere. The composition and size of aerosols determine how effective they are in catalyzing the formation of water droplets and ice crystals in clouds by acting as cloud condensation nuclei and ice nucleating particles, respectively. Marine organic aerosols may be sourced both from recent regional phytoplankton blooms that add labile organic matter to the surface ocean and from long-term global processes, such as the upwelling of old refractory dissolved organic matter from the deep ocean. Understanding the formation of marine aerosols and their propensity to catalyze cloud formation processes are challenges that must be addressed given the major uncertainties associated with aerosols in climate models.

Structure-based conformational preferences of amino acids

PubMed Central

Koehl, Patrice; Levitt, Michael

1999-01-01

Proteins can be very tolerant to amino acid substitution, even within their core. Understanding the factors responsible for this behavior is of critical importance for protein engineering and design. Mutations in proteins have been quantified in terms of the changes in stability they induce. For example, guest residues in specific secondary structures have been used as probes of conformational preferences of amino acids, yielding propensity scales. Predicting these amino acid propensities would be a good test of any new potential energy functions used to mimic protein stability. We have recently developed a protein design procedure that optimizes whole sequences for a given target conformation based on the knowledge of the template backbone and on a semiempirical potential energy function. This energy function is purely physical, including steric interactions based on a Lennard-Jones potential, electrostatics based on a Coulomb potential, and hydrophobicity in the form of an environment free energy based on accessible surface area and interatomic contact areas. Sequences designed by this procedure for 10 different proteins were analyzed to extract conformational preferences for amino acids. The resulting structure-based propensity scales show significant agreements with experimental propensity scale values, both for α-helices and β-sheets. These results indicate that amino acid conformational preferences are a natural consequence of the potential energy we use. This confirms the accuracy of our potential and indicates that such preferences should not be added as a design criterion. PMID:10535955

Migratory behavior, metabolism, oxidative stress and mercury concentrations in marine and estuarine European glass eels (Anguilla anguilla).

PubMed

Bolliet, Valérie; Claveau, Julie; Jarry, Marc; Gonzalez, Patrice; Baudrimont, Magalie; Monperrus, Mathilde

2017-02-01

The relationships between the migratory behavior, methylmercury (MeHg) concentrations, oxidative stress response and detoxification processes were investigated in glass eels collected in marine (Molliets) and estuarine (Urt) waters (Adour estuary, South West France) at the end of the fishing season (April). Glass eel migratory behavior was investigated in an experimental flume according to their response to dusk. Fish responding to the decrease in light intensity by ascending in the water column and moving with or against the flow were considered as having a high propensity to migrate (migrant). Glass eels still sheltering at the end of the 24h catching period were considered as having a low propensity to migrate and were called non-migrant. Our results provide some evidence that estuarine glass eels were bigger, presented a higher propensity to migrate and a lower oxidative stress response than marine glass eels. This might reflect a selection process, some marine glass eels progressively settling or dying before reaching Urt and/or a change in feeding behavior. In April, glass eels restart feeding in the Adour estuary which might decrease the oxidative stress possibly related to starvation, and enhance migration. MeHg concentrations was significantly higher in non-migrant than in migrant glass eels and it is suggested that non-migrant glass eels might present a higher vulnerability to stress (at least contamination and/or starvation), although the underlying mechanisms remain to be elucidated. Copyright © 2016 Elsevier Inc. All rights reserved.

Using environmental DNA to assess population-wide spatiotemporal reserve use.

PubMed

Stewart, Kathryn; Ma, Hongjuan; Zheng, Jinsong; Zhao, Jianfu

2017-10-01

Scientists increasingly rely on protected areas to assist in biodiversity conservation, yet the efficacy of these areas is rarely systematically assessed, often because of underfunding. Still, adaptive management strategies to maximize conservation success often rely on understanding the temporal and spatial dynamism of populations therein. Examination of environmental DNA (eDNA) is a time and cost-effective way to monitor species' distribution, and quantitative polymerase chain reaction (qPCR) provides information on organismal abundance. To date, however, such techniques remain underused for population assessments in protected areas. We determined eDNA concentration of the critically endangered Yangtze finless porpoise (Neophocaena asiaeorientalis asiaeorientalis) to describe its occurrence, range, and use of the Tian e-Zhou National Nature Reserve in Hubei, China, across seasons and hydrological depths. Despite the observation that total eDNA concentrations were highest in surface waters in summer, finless porpoise eDNA concentrations were significantly higher in deeper waters than in surface waters in summer. During the breeding season (spring), eDNA signals were site specific and restricted to the core area of the reserve. However, postbreeding eDNA concentrations were widespread across the reserve, encompassing sites previously thought to be unfrequented by the species. Our results suggest spatiotemporal idiosyncrasies in site, depth, and seasonal use of the reserve and a propensity for postbreeding population dispersal. With eDNA and qPCR we were able to assess an entire population's use of a protected area. Illuminating nuances in habitat use via eDNA could be valuable to set pragmatic conservation goals for this, and other, species. © 2017 Society for Conservation Biology.

A Bootstrap Procedure of Propensity Score Estimation

ERIC Educational Resources Information Center

Bai, Haiyan

2013-01-01

Propensity score estimation plays a fundamental role in propensity score matching for reducing group selection bias in observational data. To increase the accuracy of propensity score estimation, the author developed a bootstrap propensity score. The commonly used propensity score matching methods: nearest neighbor matching, caliper matching, and…

Ocean-bearing planets near the ice line: How far does the water's edge go?

NASA Astrophysics Data System (ADS)

Gaidos, E.; Seager, S.; Gaudi, S.

2008-12-01

A leading theory for giant planet formation involves the accretion of a solid core, probably ice-rich, that in turn accretes a massive mantle of hydrogen-helium gas from a primordial disk. The relative timing of core formation and disappearance of nebular gas in a few millions of years is critical; the correlation between heavy element abundance in stellar photospheres and their propensity to host giant planets is cited as support for the theory. Conversely, systems that are relatively heavy element-poor or lose their gas earlier should contain either "failed" cores or a set of icy planetary embryos that did not accrete. Indeed, Uranus and Neptune may represent similar embryos that were scattered by Jupiter into the outer disk where they efficiently accreted planetesimals rich in volatiles with low condensation temperatures. We propose that a region straddling the "snowline" (3-5~AU for solar-mass stars) could frequently be inhabited by one or more water ice-rich, super-Earth-mass objects that accreted only a modest amount of nebular gas. We predict that metal-poor bulge and halo stars are more likely to host such objects. Current and future microlensing surveys will be able to determine the population of Earth-mass planets in this range of semimajor axes and test this hypothesis. If they are sufficiently frequent, the nearest examples will be detectable by the Space Interferometer Mission and perhaps a visible-light Terrestrial Planet Finder mission. We show that retention of a ~1~bar hydrogen-helium atmosphere is sufficient to maintain a surface water ocean, depending on semimajor axis and thermal history, and that sufficiently massive, "naked" ice planets can have interior oceans a la Europa. Planets with more substantial (>200~bar) atmospheres will be devoid of a liquid water phase at the surface. The existence of a surface water ocean could be inferred by the absence of highly soluble molecules such as NH3 or SO2 in the atmosphere. Objects with such oceans, although outside the conventional habitable zone, could nevertheless conceivably support life.

Preparation of PVDF/SiO2 composite membrane for salty oil emulsion separation: Physicochemical properties changes and its impact on fouling propensity

NASA Astrophysics Data System (ADS)

Ngang, H. P.; Ahmad, A. L.; Low, S. C.; Ooi, B. S.

2017-06-01

In this study, polyvinylidene fluoride (PVDF)/silica (SiO2) composite membranes were prepared by diffusion induced phase separation through direct blending method. The roles of SiO2 particles concentration on membrane physicochemical properties were evaluated through oil emulsion separation under high ionic strength environment whereby hydrophobic interaction is prevalent. Membranes were characterized using field emission scanning electron microscope (FESEM), atomic force microscopy (AFM), contact angle measurement, membrane porosity and pore size distribution. It was expected that by adding the monodispersed SiO2, it will render the membrane with hydrophilic characteristic. However, it is concomitantly changing the physical properties of the membrane. Addition of SiO2 caused the changes to the physicochemical properties of the composite membrane and its effects on the fouling propensity were evaluated. It was found that the mean pore size of the membranes increased with the increase of SiO2 concentration. The addition of hydrophilic SiO2 had accelerated the precipitation of the membrane dope solution resulting in changes of membrane cross section morphology. FESEM images showed the membrane cross-section morphology of PVDF/SiO2 composite membrane had gradually changed from finger-like to macrovoid-like structure with the increased of SiO2 concentration. The hydrophilicity of the PVDF/SiO2 composite membrane was enhanced which is a desired property for water purification. However, the changes in physical properties (pore size, porosity, and surface roughness) had played more dominant role in the oil emulsion fouling behaviour rather than hydrophilicity enhancement. Due to the salting out effect under high ionic strength environment, hydrophobic interaction played an important role in the oil adsorption. The increment in membrane pore size, porosity, and surface roughness after incorporation of SiO2 particles had encountered more serious relative flux reduction and lower flux recovery ratio.

CO2 diffusion in champagne wines: a molecular dynamics study.

PubMed

Perret, Alexandre; Bonhommeau, David A; Liger-Belair, Gérard; Cours, Thibaud; Alijah, Alexander

2014-02-20

Although diffusion is considered as the main physical process responsible for the nucleation and growth of carbon dioxide bubbles in sparkling beverages, the role of each type of molecule in the diffusion process remains unclear. In the present study, we have used the TIP5P and SPC/E water models to perform force field molecular dynamics simulations of CO2 molecules in water and in a water/ethanol mixture respecting Champagne wine proportions. CO2 diffusion coefficients were computed by applying the generalized Fick's law for the determination of multicomponent diffusion coefficients, a law that simplifies to the standard Fick's law in the case of champagnes. The CO2 diffusion coefficients obtained in pure water and water/ethanol mixtures composed of TIP5P water molecules were always found to exceed the coefficients obtained in mixtures composed of SPC/E water molecules, a trend that was attributed to a larger propensity of SPC/E water molecules to form hydrogen bonds. Despite the fact that the SPC/E model is more accurate than the TIP5P model to compute water self-diffusion and CO2 diffusion in pure water, the diffusion coefficients of CO2 molecules in the water/ethanol mixture are in much better agreement with the experimental values of 1.4 - 1.5 × 10(-9) m(2)/s obtained for Champagne wines when the TIP5P model is employed. This difference was deemed to rely on the larger propensity of SPC/E water molecules to maintain the hydrogen-bonded network between water molecules and form new hydrogen bonds with ethanol, although statistical issues cannot be completely excluded. The remarkable agreement between the theoretical CO2 diffusion coefficients obtained within the TIP5P water/ethanol mixture and the experimental data specific to Champagne wines makes us infer that the diffusion coefficient in these emblematic hydroalcoholic sparkling beverages is expected to remain roughly constant whathever their proportions in sugars, glycerol, or peptides.

The performance of different propensity score methods for estimating marginal hazard ratios.

PubMed

Austin, Peter C

2013-07-20

Propensity score methods are increasingly being used to reduce or minimize the effects of confounding when estimating the effects of treatments, exposures, or interventions when using observational or non-randomized data. Under the assumption of no unmeasured confounders, previous research has shown that propensity score methods allow for unbiased estimation of linear treatment effects (e.g., differences in means or proportions). However, in biomedical research, time-to-event outcomes occur frequently. There is a paucity of research into the performance of different propensity score methods for estimating the effect of treatment on time-to-event outcomes. Furthermore, propensity score methods allow for the estimation of marginal or population-average treatment effects. We conducted an extensive series of Monte Carlo simulations to examine the performance of propensity score matching (1:1 greedy nearest-neighbor matching within propensity score calipers), stratification on the propensity score, inverse probability of treatment weighting (IPTW) using the propensity score, and covariate adjustment using the propensity score to estimate marginal hazard ratios. We found that both propensity score matching and IPTW using the propensity score allow for the estimation of marginal hazard ratios with minimal bias. Of these two approaches, IPTW using the propensity score resulted in estimates with lower mean squared error when estimating the effect of treatment in the treated. Stratification on the propensity score and covariate adjustment using the propensity score result in biased estimation of both marginal and conditional hazard ratios. Applied researchers are encouraged to use propensity score matching and IPTW using the propensity score when estimating the relative effect of treatment on time-to-event outcomes. Copyright © 2012 John Wiley & Sons, Ltd.

Crystal Structure of Neurotropism-Associated Variable Surface Protein 1 (VSP1) of Borrelia Turicatae

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

Lawson,C.; Yung, B.; Barbour, A.

2006-01-01

Vsp surface lipoproteins are serotype-defining antigens of relapsing fever spirochetes that undergo multiphasic antigenic variation to allow bacterial persistence in spite of an immune response. Two isogenic serotypes of Borrelia turicatae strain Oz1 differ in their Vsp sequences and in disease manifestations in infected mice: Vsp1 is associated with the selection of a neurological niche, while Vsp2 is associated with blood and skin infection. We report here crystal structures of the Vsp1 dimer at 2.7 and 2.2 Angstroms. The structures confirm that relapsing fever Vsp proteins share a common helical fold with OspCs of Lyme disease-causing Borrelia. The fold featuresmore » an inner stem formed by highly conserved N and C termini and an outer 'dome' formed by the variable central residues. Both Vsp1 and OspC structures possess small water-filled cavities, or pockets, that are lined largely by variable residues and are thus highly variable in shape. These features appear to signify tolerance of the Vsp-OspC fold for imperfect packing of residues at its antigenic surface. Structural comparison of Vsp1 with a homology model for Vsp2 suggests that observed differences in disease manifestation may arise in part from distinct differences in electrostatic surface properties; additional predicted positively charged surface patches on Vsp2 compared to Vsp1 may be sufficient to explain the relative propensity of Vsp2 to bind to acidic glycosaminoglycans.« less

Fouling behavior of poly(ether)sulfone ultrafiltration membrane during concentration of whey proteins: Effect of hydrophilic modification using atmospheric pressure argon jet plasma.

PubMed

Damar Huner, Irem; Gulec, Haci Ali

2017-12-01

The aim of the study was to investigate the effects of hydrophilic surface modification via atmospheric pressure jet plasma (ApJPls) on the fouling propensity of polyethersulfone (PES) ultrafiltration (UF) membranes during concentration of whey proteins. The distance from nozzle to substrate surface of 30mm and the exposure period of 5 times were determined as the most effective parameters enabling an increase in ΔG iwi value of the plain membrane from (-) 14.92±0.89mJ/m 2 to (+) 17.57±0.67mJ/m 2 . Maximum hydrophilicity and minimum surface roughness achieved by argon plasma action resulted in better antifouling behavior, while the hydraulic permeability and the initial permeate flux were decreased sharply due to the plasma-induced surface cross-linking. A quite steady state flux was obtained throughout the UF with the ApJPls modified PES membrane. The contribution of R frev to R t , which was 94% for the UF through the plain membrane, decreased to 43% after the plasma treatment. The overall results of this study highlighted the ApJPls modification decreased the fouling propensity of PES membrane without affecting the original protein rejection capability and improved the recovery of initial permeate flux after chemical cleaning. Copyright © 2017 Elsevier B.V. All rights reserved.

Quasi-continuum photoluminescence: Unusual broad spectral and temporal characteristics found in defective surfaces of silica and other materials

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

Laurence, Ted A., E-mail: laurence2@llnl.gov; Bude, Jeff D.; Shen, Nan

2014-02-28

We previously reported a novel photoluminescence (PL) with a distribution of fast decay times in fused silica surface flaws that is correlated with damage propensity by high fluence lasers. The source of the PL was not attributable to any known silica point defect. Due to its broad spectral and temporal features, we here give this PL the name quasi-continuum PL (QC-PL) and describe the features of QC-PL in more detail. The primary features of QC-PL include broad excitation and emission spectra, a broad distribution of PL lifetimes from 20 ps to 5 ns, continuous shifts in PL lifetime distributions with respectmore » to emission wavelength, and a propensity to photo-bleach and photo-brighten. We found similar PL characteristics in surface flaws of other optical materials, including CaF{sub 2}, DKDP, and quartz. Based on the commonality of the features in different optical materials and the proximity of QC-PL to surfaces, we suggest that these properties arise from interactions associated with high densities of defects, rather than a distribution over a large number of types of defects and is likely found in a wide variety of structures from nano-scale composites to bulk structures as well as in both broad and narrow band materials from dielectrics to semiconductors.« less

Particle shedding from peristaltic pump tubing in biopharmaceutical drug product manufacturing.

PubMed

Saller, Verena; Matilainen, Julia; Grauschopf, Ulla; Bechtold-Peters, Karoline; Mahler, Hanns-Christian; Friess, Wolfgang

2015-04-01

In a typical manufacturing setup for biopharmaceutical drug products, the fill and dosing pump is placed after the final sterile filtration unit in order to ensure adequate dispensing accuracy and avoid backpressure peaks. Given the sensitivity of protein molecules, peristaltic pumps are often preferred over piston pumps. However, particles may be shed from the silicone tubing employed. In this study, particle shedding and a potential turbidity increase during peristaltic pumping of water and buffer were investigated using three types of commercially available silicone tubing. In the recirculates, mainly particles of around 200 nm next to a very small fraction of particles in the lower micrometer range were found. Using 3D laser scanning microscopy, surface roughness of the inner tubing surface was found to be a determining factor for particle shedding from silicone tubing. As the propensity toward particle shedding varied between tubing types and also cannot be concluded from manufacturer's specifications, individual testing with the presented methods is recommended during tubing qualification. Choosing low abrasive tubing can help to further minimize the very low particle counts to be expected in pharmaceutical drug products. © 2015 Wiley Periodicals, Inc. and the American Pharmacists Association.

Oesophageal bioadhesion of sodium alginate suspensions 2. Suspension behaviour on oesophageal mucosa.

PubMed

Richardson, J Craig; Dettmar, Peter W; Hampson, Frank C; Melia, Colin D

2005-01-01

Sodium alginate suspensions in a range of water miscible vehicles were investigated as novel bioadhesive liquids for targeting the oesophageal mucosa. Such a dosage form might be utilised to coat the oesophageal surface and provide a protective barrier against gastric reflux, or to deliver therapeutic agents site-specifically. Alginate suspensions swelled and formed an adherent viscous layer on contact with the mucosa. The swelling kinetics of alginate particles on the oesophageal surface was examined with respect to vehicle composition and related to the extent, duration and location of bioadhesion within the oesophagus. Mucosal retention was evaluated in two in vitro models utilising tissue immersion and a peristaltic tube. By varying the vehicle composition it was possible to modulate the rate of swelling of alginate particles on the mucosa and the mucosal retention of suspensions. Suspensions containing predominantly glycerol exhibited superior retention and were preferentially retained within the lower oesophagus. The propensity of these suspensions to rapidly swell on the mucosa and establish adhesive/cohesive bonds may explain their enhanced retention. The potential to control, through vehicle composition, the extent, duration and location of oesophageal retention could provide a useful tool for site targeting of viscous polymers to the oesophagus.

The margination propensity of spherical particles for vascular targeting in the microcirculation

PubMed Central

Gentile, Francesco; Curcio, Antonio; Indolfi, Ciro; Ferrari, Mauro; Decuzzi, Paolo

2008-01-01

The propensity of circulating particles to drift laterally towards the vessel walls (margination) in the microcirculation has been experimentally studied using a parallel plate flow chamber. Fluorescent polystyrene particles, with a relative density to water of just 50 g/cm3comparable with that of liposomal or polymeric nanoparticles used in drug delivery and bio-imaging, have been used with a diameter spanning over three order of magnitudes from 50 nm up to 10 μm. The number n∼s of particles marginating per unit surface have been measured through confocal fluorescent microscopy for a horizontal chamber, and the corresponding total volume V∼s of particles has been calculated. Scaling laws have been derived as a function of the particle diameter d. In horizontal capillaries, margination is mainly due to the gravitational force for particles with d > 200 nm and V∼s increases with d4; whereas for smaller particles V∼s increases with d3. In vertical capillaries, since the particles are heavier than the fluid they would tend to marginate towards the walls in downward flows and towards the center in upward flows, with V∼s increasing with d9/2. However, the margination in vertical capillaries is predicted to be much smaller than in horizontal capillaries. These results suggest that, for particles circulating in an external field of volume forces (gravitation or magnetic), the strategy of using larger particles designed to marginate and adhere firmly to the vascular walls under flow could be more effective than that of using particles sufficiently small (d < 200 nm) to hopefully cross a discontinuous endothelium. PMID:18702833

Molecular Dynamics of "Fuzzy" Transcriptional Activator-Coactivator Interactions

PubMed Central

Scholes, Natalie S.; Weinzierl, Robert O. J.

2016-01-01

Transcriptional activation domains (ADs) are generally thought to be intrinsically unstructured, but capable of adopting limited secondary structure upon interaction with a coactivator surface. The indeterminate nature of this interface made it hitherto difficult to study structure/function relationships of such contacts. Here we used atomistic accelerated molecular dynamics (aMD) simulations to study the conformational changes of the GCN4 AD and variants thereof, either free in solution, or bound to the GAL11 coactivator surface. We show that the AD-coactivator interactions are highly dynamic while obeying distinct rules. The data provide insights into the constant and variable aspects of orientation of ADs relative to the coactivator, changes in secondary structure and energetic contributions stabilizing the various conformers at different time points. We also demonstrate that a prediction of α-helical propensity correlates directly with the experimentally measured transactivation potential of a large set of mutagenized ADs. The link between α-helical propensity and the stimulatory activity of ADs has fundamental practical and theoretical implications concerning the recruitment of ADs to coactivators. PMID:27175900

Rational design of mutations that change the aggregation rate of a protein while maintaining its native structure and stability

NASA Astrophysics Data System (ADS)

Camilloni, Carlo; Sala, Benedetta Maria; Sormanni, Pietro; Porcari, Riccardo; Corazza, Alessandra; De Rosa, Matteo; Zanini, Stefano; Barbiroli, Alberto; Esposito, Gennaro; Bolognesi, Martino; Bellotti, Vittorio; Vendruscolo, Michele; Ricagno, Stefano

2016-05-01

A wide range of human diseases is associated with mutations that, destabilizing proteins native state, promote their aggregation. However, the mechanisms leading from folded to aggregated states are still incompletely understood. To investigate these mechanisms, we used a combination of NMR spectroscopy and molecular dynamics simulations to compare the native state dynamics of Beta-2 microglobulin (β2m), whose aggregation is associated with dialysis-related amyloidosis, and its aggregation-resistant mutant W60G. Our results indicate that W60G low aggregation propensity can be explained, beyond its higher stability, by an increased average protection of the aggregation-prone residues at its surface. To validate these findings, we designed β2m variants that alter the aggregation-prone exposed surface of wild-type and W60G β2m modifying their aggregation propensity. These results allowed us to pinpoint the role of dynamics in β2m aggregation and to provide a new strategy to tune protein aggregation by modulating the exposure of aggregation-prone residues.

Anti-Fouling Double-Skinned Forward Osmosis Membrane with Zwitterionic Brush for Oily Wastewater Treatment.

PubMed

Ong, Chi Siang; Al-Anzi, Bader; Lau, Woei Jye; Goh, Pei Sean; Lai, Gwo Sung; Ismail, Ahmad Fauzi; Ong, Yue Seong

2017-07-31

Despite its attractive features for energy saving separation, the performance of forward osmosis (FO) has been restricted by internal concentration polarization and fast fouling propensity that occur in the membrane sublayer. These problems have significantly affected the membrane performance when treating highly contaminated oily wastewater. In this study, a novel double-skinned FO membrane with excellent anti-fouling properties has been developed for emulsified oil-water treatment. The double-skinned FO membrane comprises a fully porous sublayer sandwiched between a highly dense polyamide (PA) layer for salt rejection and a fairly loose dense bottom zwitterionic layer for emulsified oil particle removal. The top dense PA layer was synthesized via interfacial polymerization meanwhile the bottom layer was made up of a zwitterionic polyelectrolyte brush - (poly(3-(N-2-methacryloxyethyl-N,N-dimethyl) ammonatopropanesultone), abbreviated as PMAPS layer. The resultant double-skinned membrane exhibited a high water flux of 13.7 ± 0.3 L/m 2 .h and reverse salt transport of 1.6 ± 0.2 g/m 2 .h under FO mode using 2 M NaCl as the draw solution and emulsified oily solution as the feed. The double-skinned membrane outperforms the single-skinned membrane with much lower fouling propensity for emulsified oil-water separation.

Molecular dynamics simulation studies of the structural response of an isolated Aβ1-42 monomer localized in the vicinity of the hydrophilic TiO 2 surface.

PubMed

Jose, Jaya C; Sengupta, Neelanjana

2013-06-01

We have probed the effect of a model hydrophilic surface, rutile TiO(2), on the full-length amyloid beta (Aβ(1-42)) monomer using molecular dynamics simulations. The rutile surface brings about sharp changes in the peptide's intrinsic behavior in a distance-dependent manner. The intrinsic collapse of the peptide is disrupted, while the β-sheet propensity is sharply enhanced with increased proximity to the surface. The results may have implications for Aβ self-assembly and fibrillogenesis on hydrophilic surfaces and should be taken into consideration in the design of novel nanomaterials for perturbing amyloidogenic behavior.

Free energy calculations of short peptide chains using Adaptively Biased Molecular Dynamics

NASA Astrophysics Data System (ADS)

Karpusenka, Vadzim; Babin, Volodymyr; Roland, Christopher; Sagui, Celeste

2008-10-01

We performed a computational study of monomer peptides composed of methionine, alanine, leucine, glutamate, lysine (all amino acids with a helix-forming propensities); and proline, glycine tyrosine, serine, arginine (which all have poor helix-forming propensities). The free energy landscapes as a function of the handedness and radius of gyration have been calculated using the recently introduced Adaptively Biased Molecular Dynamics (ABMD) method, combined with replica exchange, multiple walkers, and post-processing Umbrella Correction (UC). Minima that correspond to some of the left- and right-handed 310-, α- and π-helixes were identified by secondary structure assignment methods (DSSP, Stride). The resulting free energy surface (FES) and the subsequent steered molecular dynamics (SMD) simulation results are in agreement with the empirical evidence of preferred secondary structures for the peptide chains considered.

Controlling aggregation propensity in A53T mutant of alpha-synuclein causing Parkinson's disease

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

Kumar, Sonu; Sarkar, Anita; Sundar, Durai, E-mail: sundar@dbeb.iitd.ac.in

2009-09-18

Understanding {alpha}-synuclein in terms of fibrillization, aggregation, solubility and stability is fundamental in Parkinson's disease (PD). The three familial mutations, namely, A30P, E46K and A53T cause PD because the hydrophobic regions in {alpha}-synuclein acquire {beta}-sheet configuration, and have a propensity to fibrillize and form amyloids that cause cytotoxicity and neurodegeneration. On simulating the native form and mutants (A30P, E46K and A53T) of {alpha}-synuclein in water solvent, clear deviations are observed in comparison to the all-helical 1XQ8 PDB structure. We have identified two crucial residues, {sup 40}Val and {sup 74}Val, which play key roles in {beta}-sheet aggregation in the hydrophobic regionsmore » 36-41 and 68-78, respectively, leading to fibrillization and amyloidosis in familial (A53T) PD. We have also identified V40D{sub V}74D, a double mutant of A53T (the most amyloidogenic mutant). The simultaneous introduction of these two mutations in A53T nearly ends its aggregation propensity, increases its solubility and positively enhances its thermodynamic stability.« less

Tilting the balance between canonical and noncanonical conformations for the H1 hypervariable loop of a llama VHH through point mutations.

PubMed

Mahajan, Sai Pooja; Velez-Vega, Camilo; Escobedo, Fernando A

2013-01-10

Nanobodies are single-domain antibodies found in camelids. These are the smallest naturally occurring binding domains and derive functionality via three hypervariable loops (H1-H3) that form the binding surface. They are excellent candidates for antibody engineering because of their favorable characteristics like small size, high solubility, and stability. To rationally engineer antibodies with affinity for a specific target, the hypervariable loops can be tailored to obtain the desired binding surface. As a first step toward such a goal, we consider the design of loops with a desired conformation. In this study, we focus on the H1 loop of the anti-hCG llama nanobody that exhibits a noncanonical conformation. We aim to "tilt" the stability of the H1 loop structure from a noncanonical conformation to a (humanized) type 1 canonical conformation by studying the effect of selected mutations to the amino acid sequence of the H1, H2, and proximal residues. We use all-atomistic, explicit-solvent, biased molecular dynamic simulations to simulate the wild-type and mutant loops in a prefolded framework. We thus find mutants with increasing propensity to form a stable type 1 canonical conformation of the H1 loop. Free energy landscapes reveal the existence of conformational isomers of the canonical conformation that may play a role in binding different antigenic surfaces. We also elucidate the approximate mechanism and kinetics of transitions between such conformational isomers by using a Markovian model. We find that a particular three-point mutant has the strongest thermodynamic propensity to form the H1 type 1 canonical structure but also to exhibit transitions between conformational isomers, while a different, more rigid three-point mutant has the strongest propensity to be kinetically trapped in such a canonical structure.

A first principles study of the properties of Al:ZnO and its adhesion to Ag in an optical coating

NASA Astrophysics Data System (ADS)

Lin, Zheshuai; Bristowe, Paul D.

2009-07-01

A first principles density functional study of the atomistic properties of Al:ZnO and its adhesion to Ag is presented. Optical coatings often contain interfaces between ZnO (0001) and Ag (111) layers whose bonding can be improved by incorporating small amounts of Al into the ZnO but the underlying strengthening mechanism remains unclear. It is assumed that Al relaxes the internal compressive stress in the film but the situation is complicated by the presence of hydrogen and/or water which can adsorb on the ZnO surface during fabrication of the coating. Hydrogen and/or water are known to weaken the Ag/ZnO interface particularly when it is O terminated. In this paper it is shown that aluminum substitutes on Zn sites in ZnO and this does indeed reduce the internal stress in the layer under compression. However, it is also shown that Al segregates to the ZnO surface when it is O terminated (but not Zn terminated) and this reduces the propensity for hydrogen adsorption. Thus by eliminating some of the hydrogen from the ZnO surface which is more likely to be O terminated than Zn terminated under ambient conditions, the strength of the Ag/ZnO interface can be increased. The effect of aluminum incorporation into the ZnO layer is therefore twofold: it relaxes the residual stresses in the coating and also improves the chemical bonding at the metal/oxide interface by removing the weakening effects of gaseous adsorption. The changes in interfacial bonding are explained in terms of an electron redistribution and compensation model.

A Two-Step Bayesian Approach for Propensity Score Analysis: Simulations and Case Study

ERIC Educational Resources Information Center

Kaplan, David; Chen, Jianshen

2012-01-01

A two-step Bayesian propensity score approach is introduced that incorporates prior information in the propensity score equation and outcome equation without the problems associated with simultaneous Bayesian propensity score approaches. The corresponding variance estimators are also provided. The two-step Bayesian propensity score is provided for…

Assessing covariate balance when using the generalized propensity score with quantitative or continuous exposures.

PubMed

Austin, Peter C

2018-01-01

Propensity score methods are increasingly being used to estimate the effects of treatments and exposures when using observational data. The propensity score was initially developed for use with binary exposures (e.g., active treatment vs. control). The generalized propensity score is an extension of the propensity score for use with quantitative exposures (e.g., dose or quantity of medication, income, years of education). A crucial component of any propensity score analysis is that of balance assessment. This entails assessing the degree to which conditioning on the propensity score (via matching, weighting, or stratification) has balanced measured baseline covariates between exposure groups. Methods for balance assessment have been well described and are frequently implemented when using the propensity score with binary exposures. However, there is a paucity of information on how to assess baseline covariate balance when using the generalized propensity score. We describe how methods based on the standardized difference can be adapted for use with quantitative exposures when using the generalized propensity score. We also describe a method based on assessing the correlation between the quantitative exposure and each covariate in the sample when weighted using generalized propensity score -based weights. We conducted a series of Monte Carlo simulations to evaluate the performance of these methods. We also compared two different methods of estimating the generalized propensity score: ordinary least squared regression and the covariate balancing propensity score method. We illustrate the application of these methods using data on patients hospitalized with a heart attack with the quantitative exposure being creatinine level.

Environmental fate of chlorpyrifos.

PubMed

Racke, K D

1993-01-01

Chlorpyrifos is an organophosphorus compound that displays broad-spectrum insecticidal activity against a number of important arthropod pests. As a result, it is employed in a wide variety of agricultural and specialty pest control scenarios. Various formulations of chlorpyrifos have been developed to maximize stability and contact with pests and minimize human exposure. From corn agriculture in the United States to termite control in Japan to cotton agriculture in Egypt to citrus horticulture in Spain, chloropyrifos has been successfully employed to combat insect and other arthropod pests threatening the production of food and fiber and maintenance of human health. Due to the nonpolar nature of the chlorpyrifos molecule, it possesses a low water solubility (< 2 ppm) and great tendency to partition from aqueous into organic phases in the environment (log P of 4.7-5.3). It is characterized by an average soil and sediment sorption coefficient (Koc) of 8498 and aquatic bioconcentration factor of 100-5100 in fish. As a result of its high propensity for sorption, its movement through and over the soil profile is limited. It has been found to be relatively immobile vertically in soil and has not proved to be a groundwater contaminant. Surface runoff and erosion mobility are also low, and, in general, less than 0.3% of soil surface application has been observed to move even under the heaviest simulated precipitation conditions. Chlorpyrifos has an intermediate vapor pressure (2 x 10(-5) mm Hg, 25 degrees C), and under some conditions volatility is a significant mechanism of dissipation. This is especially true for plant foliage, from which it is the major means of loss, to some extent from water surfaces, and to a lesser degree from moist soil surfaces. Chlorpyrifos is a degradable compound, and both abiotic and biotic transformation processes effect its degradation within environmental compartments (Fig. 1). In all cases, the major pathway of transformation involves cleavage of the phosphate ester bond to form 3,5,6-trichloro-2-pyridinol (TCP). Hydrolytic transformation, although relatively slow in pure water under ideal conditions (half-lives of 29-74 d at pH 7, 25 degrees C), may be catalyzed under certain environmental conditions. These include alkaline conditions in water (pH > or = 8) and alkaline (pH > or = 7.5) and air-dry conditions in soil, and in some soils hydrolysis may be the major means of dissipation (Fig. 2).(ABSTRACT TRUNCATED AT 400 WORDS)

The "Sticky Patch" Model of Crystallization and Modification of Proteins for Enhanced Crystallizability.

PubMed

Derewenda, Zygmunt S; Godzik, Adam

2017-01-01

Crystallization of macromolecules has long been perceived as a stochastic process, which cannot be predicted or controlled. This is consistent with another popular notion that the interactions of molecules within the crystal, i.e., crystal contacts, are essentially random and devoid of specific physicochemical features. In contrast, functionally relevant surfaces, such as oligomerization interfaces and specific protein-protein interaction sites, are under evolutionary pressures so their amino acid composition, structure, and topology are distinct. However, current theoretical and experimental studies are significantly changing our understanding of the nature of crystallization. The increasingly popular "sticky patch" model, derived from soft matter physics, describes crystallization as a process driven by interactions between select, specific surface patches, with properties thermodynamically favorable for cohesive interactions. Independent support for this model comes from various sources including structural studies and bioinformatics. Proteins that are recalcitrant to crystallization can be modified for enhanced crystallizability through chemical or mutational modification of their surface to effectively engineer "sticky patches" which would drive crystallization. Here, we discuss the current state of knowledge of the relationship between the microscopic properties of the target macromolecule and its crystallizability, focusing on the "sticky patch" model. We discuss state-of-the-art in silico methods that evaluate the propensity of a given target protein to form crystals based on these relationships, with the objective to design variants with modified molecular surface properties and enhanced crystallization propensity. We illustrate this discussion with specific cases where these approaches allowed to generate crystals suitable for structural analysis.

Structure of a protein G helix variant suggests the importance of helix propensity and helix dipole interactions in protein design.

PubMed Central

Strop, P.; Marinescu, A. M.; Mayo, S. L.

2000-01-01

Six helix surface positions of protein G (Gbeta1) were redesigned using a computational protein design algorithm, resulting in the five fold mutant Gbeta1m2. Gbeta1m2 is well folded with a circular dichroism spectrum nearly identical to that of Gbeta1, and a melting temperature of 91 degrees C, approximately 6 degrees C higher than that of Gbeta1. The crystal structure of Gbeta1m2 was solved to 2.0 A resolution by molecular replacement. The absence of hydrogen bond or salt bridge interactions between the designed residues in Gbeta1m2 suggests that the increased stability of Gbeta1m2 is due to increased helix propensity and more favorable helix dipole interactions. PMID:10933505

Evaluating large-scale propensity score performance through real-world and synthetic data experiments.

PubMed

Tian, Yuxi; Schuemie, Martijn J; Suchard, Marc A

2018-06-22

Propensity score adjustment is a popular approach for confounding control in observational studies. Reliable frameworks are needed to determine relative propensity score performance in large-scale studies, and to establish optimal propensity score model selection methods. We detail a propensity score evaluation framework that includes synthetic and real-world data experiments. Our synthetic experimental design extends the 'plasmode' framework and simulates survival data under known effect sizes, and our real-world experiments use a set of negative control outcomes with presumed null effect sizes. In reproductions of two published cohort studies, we compare two propensity score estimation methods that contrast in their model selection approach: L1-regularized regression that conducts a penalized likelihood regression, and the 'high-dimensional propensity score' (hdPS) that employs a univariate covariate screen. We evaluate methods on a range of outcome-dependent and outcome-independent metrics. L1-regularization propensity score methods achieve superior model fit, covariate balance and negative control bias reduction compared with the hdPS. Simulation results are mixed and fluctuate with simulation parameters, revealing a limitation of simulation under the proportional hazards framework. Including regularization with the hdPS reduces commonly reported non-convergence issues but has little effect on propensity score performance. L1-regularization incorporates all covariates simultaneously into the propensity score model and offers propensity score performance superior to the hdPS marginal screen.

Hole localization, water dissociation mechanisms, and band alignment at aqueous-titania interfaces

NASA Astrophysics Data System (ADS)

Lyons, John L.

Photocatalytic water splitting is a promising method for generating clean energy, but materials that can efficiently act as photocatalysts are scarce. This is in part due to the fact that exposure to water can strongly alter semiconductor surfaces and therefore photocatalyst performance. Many materials are not stable in aqueous environments; in other cases, local changes in structure may occur, affecting energy-level alignment. Even in the simplest case, dynamic fluctuations modify the organization of interface water. Accounting for such effects requires knowledge of the dominant local structural motifs and also accurate semiconductor band-edge positions, making quantitative prediction of energy-level alignments computationally challenging. Here we employ a combined theoretical approach to study the structure, energy alignment, and hole localization at aqueous-titania interfaces. We calculate the explicit aqueous-semiconductor interface using ab initio molecular dynamics, which provides the fluctuating atomic structure, the extent of water dissociation, and the resulting electrostatic potential. For both anatase and rutile TiO2 we observe spontaneous water dissociation and re-association events that occur via distinct mechanisms. We also find a higher-density water layer occurring on anatase. In both cases, we find that the second monolayer of water plays a crucial role in controlling the extent of water dissociation. Using hybrid functional calculations, we then investigate the propensity for dissociated waters to stabilize photo-excited carriers, and compare the results of rutile and anatase aqueous interfaces. Finally, we use the GW approach from many-body perturbation theory to obtain the position of semiconductor band edges relative to the occupied 1b1 level and thus the redox levels of water, and examine how local structural modifications affect these offsets. This work was performed in collaboration with N. Kharche, M. Z. Ertem, J. T. Muckerman, and M. S. Hybertsen. It made use of resources at the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility, at Brookhaven National Lab.

Complexing agents and pH influence on chemical durability of type I moulded glass containers.

PubMed

Biavati, Alberto; Poncini, Michele; Ferrarini, Arianna; Favaro, Nicola; Scarpa, Martina; Vallotto, Marta

2017-06-16

Among the factors that affect the glass surface chemical durability, pH and complexing agents presence in aqueous solution have the main role (1). Glass surface attack can be also related to the delamination issue with glass particles appearance in the pharmaceutical preparation. A few methods to check for glass containers delamination propensity and some control guidelines have been proposed (2,3). The present study emphasizes the possible synergy between a few complexing agents with pH on the borosilicate glass chemical durability. Hydrolytic attack was performed in small volume 23 ml type I glass containers autoclaved according to EP or USP for 1 hour at 121°C, in order to enhance the chemical attack due to time, temperature and the unfavourable surface/volume ratio. 0,048 M or 0.024 M (moles/liter) solutions of the acids citric, glutaric, acetic, EDTA (ethylenediaminetetraacetic acid) and sodium phosphate with water for comparison, were used for the trials. The pH was adjusted ± 0,05 units at fixed values 5,5-6,6-7-7,4-8-9 by LiOH diluted solution. Since silicon is the main glass network former, silicon release into the attack solutions was chosen as the main index of the glass surface attack and analysed by ICPAES. The work was completed by the analysis of the silicon release in the worst attack conditions, of moulded glass, soda lime type II and tubing borosilicate glass vials to compare different glass compositions and forming technologies. Surface analysis by SEM was finally performed to check for the surface status after the worst chemical attack condition by citric acid. Copyright © 2017, Parenteral Drug Association.

AFM Colloidal Probe Measurements Implicate Capillary Condensation in Punch-Particle Surface Interactions during Tableting.

PubMed

Badal Tejedor, Maria; Nordgren, Niklas; Schuleit, Michael; Millqvist-Fureby, Anna; Rutland, Mark W

2017-11-21

Adhesion of the powders to the punches is a common issue during tableting. This phenomenon is known as sticking and affects the quality of the manufactured tablets. Defective tablets increase the cost of the manufacturing process. Thus, the ability to predict the tableting performance of the formulation blend before the process is scaled-up is important. The adhesive propensity of the powder to the tableting tools is mostly governed by the surface-surface adhesive interactions. Atomic force microscopy (AFM) colloidal probe is a surface characterization technique that allows the measurement of the adhesive interactions between two materials of interest. In this study, AFM steel colloidal probe measurements were performed on ibuprofen, MCC (microcrystalline cellulose), α-lactose monohydrate, and spray-dried lactose particles as an approach to modeling the punch-particle surface interactions during tableting. The excipients (lactose and MCC) showed constant, small, attractive, and adhesive forces toward the steel surface after a repeated number of contacts. In comparison, ibuprofen displayed a much larger attractive and adhesive interaction increasing over time both in magnitude and in jump-in/jump-out separation distance. The type of interaction acting on the excipient-steel interface can be related to a van der Waals force, which is relatively weak and short-ranged. By contrast, the ibuprofen-steel interaction is described by a capillary force profile. Even though ibuprofen is not highly hydrophilic, the relatively smooth surfaces of the crystals allow "contact flooding" upon contact with the steel probe. Capillary forces increase because of the "harvesting" of moisture-due to the fast condensation kinetics-leaving a residual condensate that contributes to increase the interaction force after each consecutive contact. Local asperity contacts on the more hydrophilic surface of the excipients prevent the flooding of the contact zone, and there is no such adhesive effect under the same ambient conditions. The markedly different behavior detected by force measurements clearly shows the sticky and nonsticky propensity of the materials and allows a mechanistic description.

Modelling hazardous surface hoar layers in the mountain snowpack over space and time

NASA Astrophysics Data System (ADS)

Horton, Simon Earl

Surface hoar layers are a common failure layer in hazardous snow slab avalanches. Surface hoar crystals (frost) initially form on the surface of the snow, and once buried can remain a persistent weak layer for weeks or months. Avalanche forecasters have difficulty tracking the spatial distribution and mechanical properties of these layers in mountainous terrain. This thesis presents numerical models and remote sensing methods to track the distribution and properties of surface hoar layers over space and time. The formation of surface hoar was modelled with meteorological data by calculating the downward flux of water vapour from the atmospheric boundary layer. The timing of surface hoar formation and the modelled crystal size was verified at snow study sites throughout western Canada. The major surface hoar layers over several winters were predicted with fair success. Surface hoar formation was modelled over various spatial scales using meteorological data from weather forecast models. The largest surface hoar crystals formed in regions and elevation bands with clear skies, warm and humid air, cold snow surfaces, and light winds. Field surveys measured similar regional-scale patterns in surface hoar distribution. Surface hoar formation patterns on different slope aspects were observed, but were not modelled reliably. Mechanical field tests on buried surface hoar layers found layers increased in shear strength over time, but had persistent high propensity for fracture propagation. Layers with large crystals and layers overlying hard melt-freeze crusts showed greater signs of instability. Buried surface hoar layers were simulated with the snow cover model SNOWPACK and verified with avalanche observations, finding most hazardous surface hoar layers were identified with a structural stability index. Finally, the optical properties of surface hoar crystals were measured in the field with spectral instruments. Large plate-shaped crystals were less reflective at shortwave infrared wavelengths than other common surface snow grains. The methods presented in this thesis were developed into operational products that model hazardous surface hoar layers in western Canada. Further research and refinements could improve avalanche forecasts in regions prone to hazardous surface hoar layers.

Generalizing Observational Study Results: Applying Propensity Score Methods to Complex Surveys

PubMed Central

DuGoff, Eva H; Schuler, Megan; Stuart, Elizabeth A

2014-01-01

ObjectiveTo provide a tutorial for using propensity score methods with complex survey data. Data SourcesSimulated data and the 2008 Medical Expenditure Panel Survey. Study DesignUsing simulation, we compared the following methods for estimating the treatment effect: a naïve estimate (ignoring both survey weights and propensity scores), survey weighting, propensity score methods (nearest neighbor matching, weighting, and subclassification), and propensity score methods in combination with survey weighting. Methods are compared in terms of bias and 95 percent confidence interval coverage. In Example 2, we used these methods to estimate the effect on health care spending of having a generalist versus a specialist as a usual source of care. Principal FindingsIn general, combining a propensity score method and survey weighting is necessary to achieve unbiased treatment effect estimates that are generalizable to the original survey target population. ConclusionsPropensity score methods are an essential tool for addressing confounding in observational studies. Ignoring survey weights may lead to results that are not generalizable to the survey target population. This paper clarifies the appropriate inferences for different propensity score methods and suggests guidelines for selecting an appropriate propensity score method based on a researcher’s goal. PMID:23855598

Generalizing observational study results: applying propensity score methods to complex surveys.

PubMed

Dugoff, Eva H; Schuler, Megan; Stuart, Elizabeth A

2014-02-01

To provide a tutorial for using propensity score methods with complex survey data. Simulated data and the 2008 Medical Expenditure Panel Survey. Using simulation, we compared the following methods for estimating the treatment effect: a naïve estimate (ignoring both survey weights and propensity scores), survey weighting, propensity score methods (nearest neighbor matching, weighting, and subclassification), and propensity score methods in combination with survey weighting. Methods are compared in terms of bias and 95 percent confidence interval coverage. In Example 2, we used these methods to estimate the effect on health care spending of having a generalist versus a specialist as a usual source of care. In general, combining a propensity score method and survey weighting is necessary to achieve unbiased treatment effect estimates that are generalizable to the original survey target population. Propensity score methods are an essential tool for addressing confounding in observational studies. Ignoring survey weights may lead to results that are not generalizable to the survey target population. This paper clarifies the appropriate inferences for different propensity score methods and suggests guidelines for selecting an appropriate propensity score method based on a researcher's goal. © Health Research and Educational Trust.

A Two-Step Bayesian Approach for Propensity Score Analysis: Simulations and Case Study.

PubMed

Kaplan, David; Chen, Jianshen

2012-07-01

A two-step Bayesian propensity score approach is introduced that incorporates prior information in the propensity score equation and outcome equation without the problems associated with simultaneous Bayesian propensity score approaches. The corresponding variance estimators are also provided. The two-step Bayesian propensity score is provided for three methods of implementation: propensity score stratification, weighting, and optimal full matching. Three simulation studies and one case study are presented to elaborate the proposed two-step Bayesian propensity score approach. Results of the simulation studies reveal that greater precision in the propensity score equation yields better recovery of the frequentist-based treatment effect. A slight advantage is shown for the Bayesian approach in small samples. Results also reveal that greater precision around the wrong treatment effect can lead to seriously distorted results. However, greater precision around the correct treatment effect parameter yields quite good results, with slight improvement seen with greater precision in the propensity score equation. A comparison of coverage rates for the conventional frequentist approach and proposed Bayesian approach is also provided. The case study reveals that credible intervals are wider than frequentist confidence intervals when priors are non-informative.

Technical Basis for Water Chemistry Control of IGSCC in Boiling Water Reactors

NASA Astrophysics Data System (ADS)

Gordon, Barry; Garcia, Susan

Boiling water reactors (BWRs) operate with very high purity water. However, even the utilization of near theoretical conductivity water cannot prevent intergranular stress corrosion cracking (IGSCC) of sensitized stainless steel, wrought nickel alloys and nickel weld metals under oxygenated conditions. IGSCC can be further accelerated by the presence of certain impurities dissolved in the coolant. The goal of this paper is to present the technical basis for controlling various impurities under both oxygenated, i.e., normal water chemistry (NWC) and deoxygenated, i.e., hydrogen water chemistry (HWC) conditions for mitigation of IGSCC. More specifically, the effects of typical BWR ionic impurities (e.g., sulfate, chloride, nitrate, borate, phosphate, etc.) on IGSCC propensities in both NWC and HWC environments will be discussed. The technical basis for zinc addition to the BWR coolant will also provided along with an in-plant example of the most severe water chemistry transient to date.

The inappropriate occurrence of rapid eye movement sleep in narcolepsy is not due to a defect in homeostatic regulation of rapid eye movement sleep.

PubMed

Roman, Alexis; Meftah, Soraya; Arthaud, Sébastien; Luppi, Pierre-Hervé; Peyron, Christelle

2018-06-01

Narcolepsy type 1 is a disabling disorder with four primary symptoms: excessive-daytime-sleepiness, cataplexy, hypnagogic hallucinations, and sleep paralysis. The later three symptoms together with a short rapid eye movement (REM) sleep latency have suggested impairment in REM sleep homeostatic regulation with an enhanced propensity for (i.e. tendency to enter) REM sleep. To test this hypothesis, we challenged REM sleep homeostatic regulation in a recognized model of narcolepsy, the orexin knock-out (Orex-KO) mice and their wild-type (WT) littermates. We first performed 48 hr of REM sleep deprivation using the classic small-platforms-over-water method. We found that narcoleptic mice are similarly REM sleep deprived to WT mice. Although they had shorter sleep latency, Orex-KO mice recovered similarly to WT during the following 10 hr of recovery. Interestingly, Orex-KO mice also had cataplexy episodes immediately after REM sleep deprivation, anticipating REM sleep rebound, at a time of day when cataplexy does not occur in baseline condition. We then evaluated REM sleep propensity using our new automated method of deprivation that performs a specific and efficient REM sleep deprivation. We showed that REM sleep propensity is similar during light phase in Orex-KO and WT mice. However, during the dark phase, REM sleep propensity was not suppressed in Orex-KO mice when hypocretin/orexin neuropeptides are normally released. Altogether our data suggest that in addition to the well-known wake-promoting role of hypocretin/orexin, these neuropeptides would also suppress REM sleep. Therefore, hypocretin/orexin deficiency would facilitate the occurrence of REM sleep at any time of day in an opportunistic manner as seen in human narcolepsy.

Life at the border: Adaptation of proteins to anisotropic membrane environment

PubMed Central

Pogozheva, Irina D; Mosberg, Henry I; Lomize, Andrei L

2014-01-01

This review discusses main features of transmembrane (TM) proteins which distinguish them from water-soluble proteins and allow their adaptation to the anisotropic membrane environment. We overview the structural limitations on membrane protein architecture, spatial arrangement of proteins in membranes and their intrinsic hydrophobic thickness, co-translational and post-translational folding and insertion into lipid bilayers, topogenesis, high propensity to form oligomers, and large-scale conformational transitions during membrane insertion and transport function. Special attention is paid to the polarity of TM protein surfaces described by profiles of dipolarity/polarizability and hydrogen-bonding capacity parameters that match polarity of the lipid environment. Analysis of distributions of Trp resides on surfaces of TM proteins from different biological membranes indicates that interfacial membrane regions with preferential accumulation of Trp indole rings correspond to the outer part of the lipid acyl chain region—between double bonds and carbonyl groups of lipids. These “midpolar” regions are not always symmetric in proteins from natural membranes. We also examined the hydrophobic effect that drives insertion of proteins into lipid bilayer and different free energy contributions to TM protein stability, including attractive van der Waals forces and hydrogen bonds, side-chain conformational entropy, the hydrophobic mismatch, membrane deformations, and specific protein–lipid binding. PMID:24947665

The hyperfine excitation of OH radicals by He

NASA Astrophysics Data System (ADS)

Marinakis, Sarantos; Kalugina, Yulia; Lique, François

2016-04-01

Hyperfine-resolved collisions between OH radicals and He atoms are investigated using quantum scattering calculations and the most recent ab initio potential energy surface, which explicitly takes into account the OH vibrational motion. Such collisions play an important role in astrophysics, in particular in the modelling of OH masers. The hyperfine-resolved collision cross sections are calculated for collision energies up to 2500 cm-1 from the nuclear spin free scattering S-matrices using a recoupling technique. The collisional hyperfine propensities observed are discussed. As expected, the results from our work suggest that there is a propensity for collisions with ΔF = Δj. The new OH-He hyperfine cross sections are expected to significantly help in the modelling of OH masers from current and future astronomical observations. Contribution to the Topical Issue "Atomic Cluster Collisions (7th International Symposium)", edited by Gerardo Delgado Barrio, Andrey Solov'Yov, Pablo Villarreal, Rita Prosmiti.

Non-steroidal anti-inflammatory drug naproxen destabilizes Aβ amyloid fibrils: A molecular dynamics investigation

PubMed Central

Takeda, Takako; Kumar, Rashmi; Raman, E. Prabhu; Klimov, Dmitri K.

2010-01-01

Using implicit solvent model and replica exchange molecular dynamics we examine the propensity of non-steroidal anti-inflammatory drug, naproxen, to interfere with Aβ fibril growth. We also compare the anti-aggregation propensity of naproxen with that of ibuprofen. Naproxen anti-aggregation effect is influenced by two factors. Similar to ibuprofen, naproxen destabilizes binding of incoming Aβ peptides to the fibril due to direct competition between the ligands and the peptides for the same binding location on the fibril surface (the edge). However, in contrast to ibuprofen naproxen binding also alters the conformational ensemble of Aβ monomers by promoting β-structure. The second factor weakens naproxen anti-aggregation effect. These findings appear to explain the experimental observations, according to which naproxen binds to Aβ fibril with higher affinity than ibuprofen, yet produces weaker anti-aggregation action. PMID:20979356

Interaction of amino acids with the Au(111) surface: adsorption free energies from molecular dynamics simulations.

PubMed

Hoefling, Martin; Iori, Francesco; Corni, Stefano; Gottschalk, Kay-Eberhard

2010-06-01

Interactions of proteins with inorganic surfaces are of high importance in biological events and in modern biotechnological applications. Therefore, peptides have been engineered to recognize inorganic surfaces with high specificity. However, the underlying interactions are still not well understood. Here, we investigated the adsorption of amino acids as protein building blocks onto a Au(111) surface. In particular, using molecular dynamics simulations, we calculated the potential of mean force between all the 20 amino acids and the gold surface. We found a strong dependence of the binding affinities on the chemical character of the amino acids. Additionally, the interaction free energy is correlated with the propensity of amino acids to form beta-sheets, hinting at design principles for gold binding peptides and induction of beta-sheet formation near surfaces.

The ‘Sticky Patch’ Model of Crystallization and Modification of Proteins for Enhanced Crystallizability

PubMed Central

Derewenda, Zygmunt S.; Godzik, Adam

2017-01-01

Crystallization of macromolecules has long been perceived as a stochastic process, which cannot be predicted or controlled. This is consistent with another popular notion that the interactions of molecules within the crystal, i.e. crystal contacts, are essentially random and devoid of specific physicochemical features. In contrast, functionally relevant surfaces, such as oligomerization interfaces and specific protein-protein interaction sites, are under evolutionary pressures so their amino acid composition, structure and topology are distinct. However, current theoretical and experimental studies are significantly changing our understanding of the nature of crystallization. The increasingly popular ‘sticky patch’ model, derived from soft matter physics, describes crystallization as a process driven by interactions between select, specific surface patches, with properties thermodynamically favorable for cohesive interactions. Independent support for this model comes from various sources including structural studies and bioinformatics. Proteins that are recalcitrant to crystallization can be modified for enhanced crystallizability through chemical or mutational modification of their surface to effectively engineer ‘sticky patches’ which would drive crystallization. Here, we discuss the current state of knowledge of the relationship between the microscopic properties of the target macromolecule and its crystallizability, focusing on the ‘sticky patch’ model. We discuss state-of-art in silico methods that evaluate the propensity of a given target protein to form crystals based on these relationships, with the objective to design of variants with modified molecular surface properties and enhanced crystallization propensity. We illustrate this discussion with specific cases where these approaches allowed to generate crystals suitable for structural analysis. PMID:28573570

Digital literacy of youth and young adults with intellectual disability predicted by support needs and social maturity.

PubMed

Seok, Soonhwa; DaCosta, Boaventura

2017-01-01

This study investigated relationships between digital propensity and support needs as well as predictors of digital propensity in the context of support intensity, age, gender, and social maturity. A total of 118 special education teachers rated the support intensity, digital propensity, and social maturity of 352 students with intellectual disability. Leveraging the Digital Propensity Index, Supports Intensity Scale, and the Social Maturity Scale, descriptive statistics, correlations, multiple regressions, and regression analyses were employed. The findings revealed significant relationships between digital propensity and support needs. In addition, significant predictors of digital propensity were found with regard to support intensity, age, gender, and social maturity.

A Review of Propensity-Score Methods and Their Use in Cardiovascular Research.

PubMed

Deb, Saswata; Austin, Peter C; Tu, Jack V; Ko, Dennis T; Mazer, C David; Kiss, Alex; Fremes, Stephen E

2016-02-01

Observational studies using propensity-score methods have been increasing in the cardiovascular literature because randomized controlled trials are not always feasible or ethical. However, propensity-score methods can be confusing, and the general audience may not fully understand the importance of this technique. The objectives of this review are to describe (1) the fundamentals of propensity score methods, (2) the techniques to assess for propensity-score model adequacy, (3) the 4 major methods for using the propensity score (matching, stratification, covariate adjustment, and inverse probability of treatment weighting [IPTW]) using examples from previously published cardiovascular studies, and (4) the strengths and weaknesses of these 4 techniques. Our review suggests that matching or IPTW using the propensity score have shown to be most effective in reducing bias of the treatment effect. Copyright © 2016 Canadian Cardiovascular Society. Published by Elsevier Inc. All rights reserved.

Comparing Propensity Score Methods in Balancing Covariates and Recovering Impact in Small Sample Educational Program Evaluations

ERIC Educational Resources Information Center

Stone, Clement A.; Tang, Yun

2013-01-01

Propensity score applications are often used to evaluate educational program impact. However, various options are available to estimate both propensity scores and construct comparison groups. This study used a student achievement dataset with commonly available covariates to compare different propensity scoring estimation methods (logistic…

Methods for Constructing and Assessing Propensity Scores

PubMed Central

Garrido, Melissa M; Kelley, Amy S; Paris, Julia; Roza, Katherine; Meier, Diane E; Morrison, R Sean; Aldridge, Melissa D

2014-01-01

Objectives To model the steps involved in preparing for and carrying out propensity score analyses by providing step-by-step guidance and Stata code applied to an empirical dataset. Study Design Guidance, Stata code, and empirical examples are given to illustrate (1) the process of choosing variables to include in the propensity score; (2) balance of propensity score across treatment and comparison groups; (3) balance of covariates across treatment and comparison groups within blocks of the propensity score; (4) choice of matching and weighting strategies; (5) balance of covariates after matching or weighting the sample; and (6) interpretation of treatment effect estimates. Empirical Application We use data from the Palliative Care for Cancer Patients (PC4C) study, a multisite observational study of the effect of inpatient palliative care on patient health outcomes and health services use, to illustrate the development and use of a propensity score. Conclusions Propensity scores are one useful tool for accounting for observed differences between treated and comparison groups. Careful testing of propensity scores is required before using them to estimate treatment effects. PMID:24779867

An Introduction to Propensity Score Methods for Reducing the Effects of Confounding in Observational Studies

ERIC Educational Resources Information Center

Austin, Peter C.

2011-01-01

The propensity score is the probability of treatment assignment conditional on observed baseline characteristics. The propensity score allows one to design and analyze an observational (nonrandomized) study so that it mimics some of the particular characteristics of a randomized controlled trial. In particular, the propensity score is a balancing…

Seawater intrusion vulnerability indicators for freshwater lenses in strip islands

NASA Astrophysics Data System (ADS)

Morgan, L.; Werner, A. D.

2014-12-01

Freshwater lenses on small islands have been described as some of the most vulnerable aquifer systems in the world. Yet, little guidance is available regarding methods for rapidly assessing the vulnerability of freshwater lenses to the potential effects of climate change. To address this gap we employ a steady-state analytic modelling approach to develop seawater intrusion (SWI) vulnerability indicator equations. The vulnerability indicator equations quantify the propensity for SWI to occur in strip islands due to both recharge change and sea-level rise (SLR) (incorporating the effect of land surface inundation (LSI)). This work extends that of Werner et al. (2012) who developed SWI vulnerability indicator equations for unconfined and confined continental aquifers, and did not consider LSI. Flux-controlled and head-controlled conceptualisations of freshwater lenses are adopted. Under flux-controlled conditions the water table is able to rise unencumbered by land surface effects. Under head-controlled conditions the head is fixed at the centre of the lens due to, for example, centrally located topographic controls, surface water features or pumping. A number of inferences about SWI vulnerability in freshwater lenses can be made from the analysis: (1) SWI vulnerability indicators for SLR (under flux-controlled conditions) are proportional to lens thickness (or volume) and the rate of LSI and inversely proportional to island width; (2) SWI vulnerability indicators for recharge change (under flux-controlled conditions) are proportional to lens thickness (or volume) and inversely proportional to recharge; (3) SLR has greater impact under head-controlled conditions rather than flux-controlled conditions, whereas the opposite is the case for LSI and recharge change. Example applications to several case studies illustrate use of the method for rapidly ranking lenses according to vulnerability, thereby allowing for prioritisation of areas where further and more detailed SWI investigations may be required. References Werner, A.D., Ward, J.D., Morgan, L.K., Simmons, C.T., Robinson, N.I., Teubner, M.D., 2012. Vulnerability indicators of seawater intrusion. Ground Water 50(1), 48-58. doi:10.1111/j.1745-6584.2011.00817.x.

Wind Stress Variability Observed Over Coastal Waters

NASA Astrophysics Data System (ADS)

Ortiz-Suslow, D. G.; Haus, B. K.; Laxague, N.; Williams, N. J.; Graber, H. C.

2016-02-01

The wind stress on the ocean surface generates waves, drives currents, and enhances gas exchange; and a significant amount of work has been done to characterize the air-sea momentum flux in terms of bulk oceanographic and atmospheric parameters. However, the majority of this work to develop operational algorithms has been focused on the deep ocean and the suitability of these methods in the coastal regime has not been evaluated. The findings from a two-part field campaign will be presented which highlight the divergence of nearshore wind stress observations from conventional, deep water results. The first set of data comes from a coastal region near a relatively small, natural tidal inlet. A high degree of spatial variability was observed in both the wind stress magnitude and direction, suggestive of coastal processes (e.g., depth-limited wave affects and horizontal current shear) modulating the momentum flux from the atmosphere to the ocean surface. These shallow-water processes are typically not accounted for in conventional parameterizations. Across the experimental domain and for a given wind speed, the stress magnitude was found to be nearly 2.5 times that predicted by conventional methods; also, a high propensity for stress steering off the mean azimuthal wind direction (up to ±70 degrees) was observed and linked to horizontal current gradients produced by the tidal inlet. The preliminary findings from a second data set taken in the vicinity of the macrotidal Columbia River Mouth will also be presented. Compared to the first data set, a similar degree of variability is observed here, but the processes responsible for this are present at a much larger scale. Specifically, the Columbia River Mouth observations were made in the presence of significant swell wave energy and during periods of very high estuarine discharge. The relative angle between the wind and swell direction is expected to be significant with regards to the observed momentum flux. Also, these processes facilitate strong wave-current interaction, which may also affect the surface topography and thus play a role in air-sea exchanges. The Columbia River Mouth system showcases a complex coastal environment and future avenues for investigating these dynamics will be discussed.

Trihalomethanes formed from natural organic matter isolates: Using isotopic and compositional data to help understand sources

USGS Publications Warehouse

Bergamaschi, Brian A.; Fram, Miranda S.; Fujii, Roger; Aiken, George R.; Kendall, Carol; Silva, Steven R.

2000-01-01

Over 20 million people drink water from the Sacramento-San Joaquin Delta despite problematic levels of natural organic matter (NOM) and bromide in Delta water, which can form trihalomethanes (THMs) during the treatment process. It is widely believed that NOM released from Delta peat islands is a substantial contributor to the pool of THM precursors present in Delta waters. Dissolved NOM was isolated from samples collected at five channel sites within the Sacramento-San Joaquin Rivers and Delta, California, USA, and from a peat island agricultural drain. To help understand the sources of THM precursors, samples were analyzed to determine their chemical and isotopic composition, their propensity to form THMs, and the isotopic composition of the THMs.The chemical composition of the isolates was quite variable, as indicated by significant differences in carbon-13 nuclear magnetic resonance spectra and carbon-to-nitrogen concentration ratios. The lowest propensity to form THMs per unit of dissolved organic carbon was observed in the peat island agricultural drain isolate, even though it possessed the highest fraction of aromatic material and the highest specific ultraviolet absorbance. Changes in the chemical and isotopic composition of the isolates and the isotopic composition of the THMs suggest that the source of the THMs precursors was different between samples and between isolates. The pattern of variability in compositional and isotopic data for these samples was not consistent with simple mixing of river- and peat-derived organic material.

INCIDENCE OF CENTRAL DIABETES INSIPIDUS IN CHILDREN PRESENTING WITH POLYDIPSIA AND POLYURIA.

PubMed

Haddad, Nadine G; Nabhan, Zeina M; Eugster, Erica A

2016-12-01

Polydipsia and polyuria are common reasons for referral to the Pediatric Endocrine clinic. In the absence of hyperglycemia, diabetes insipidus (DI) should be considered. The objectives of the study were to determine the prevalence of central DI (CDI) in a group of children presenting for evaluation of polydipsia and polyuria, and to determine if predictive features were present in patients in whom the diagnosis of DI was made. The study was a retrospective chart review of children presenting to the endocrine clinic with complaints of polydipsia and polyuria over a 5-year period. The charts of 41 patients (mean age 4.9 ± 3.7 years, 28 males) were reviewed. CDI was diagnosed in 8 (20%) children based on abnormal water deprivation test (WDT) results. All but one patient had abnormal magnetic resonance imaging (MRI) findings, the most common being pituitary stalk thickening. Children with DI were older (7.86 ± 4.40 vs. 4.18 ± 3.20 years, P = .01) and had a higher propensity for cold beverages intake and unusual water-seeking behaviors compared to those without DI. Baseline WDT also revealed higher serum sodium (Na) and osmolality. The incidence of CDI in children presenting with polydipsia and polyuria is low. Factors associated with higher likelihood of pathology include older age, propensity for cold beverage intake, and higher baseline serum Na and osmolality on a WDT. BMI = body mass index CDI = central diabetes insipidus DI = diabetes insipidus Na = sodium WDT = water deprivation test.

Empirical Benchmarks of Hidden Bias in Educational Research: Implication for Assessing How well Propensity Score Methods Approximate Experiments and Conducting Sensitivity Analysis

ERIC Educational Resources Information Center

Dong, Nianbo; Lipsey, Mark

2014-01-01

When randomized control trials (RCT) are not feasible, researchers seek other methods to make causal inference, e.g., propensity score methods. One of the underlined assumptions for the propensity score methods to obtain unbiased treatment effect estimates is the ignorability assumption, that is, conditional on the propensity score, treatment…

Hydrodynamic Radii of Intrinsically Disordered Proteins Determined from Experimental Polyproline II Propensities

PubMed Central

Tomasso, Maria E.; Tarver, Micheal J.; Devarajan, Deepa; Whitten, Steven T.

2016-01-01

The properties of disordered proteins are thought to depend on intrinsic conformational propensities for polyproline II (PP II) structure. While intrinsic PP II propensities have been measured for the common biological amino acids in short peptides, the ability of these experimentally determined propensities to quantitatively reproduce structural behavior in intrinsically disordered proteins (IDPs) has not been established. Presented here are results from molecular simulations of disordered proteins showing that the hydrodynamic radius (R h) can be predicted from experimental PP II propensities with good agreement, even when charge-based considerations are omitted. The simulations demonstrate that R h and chain propensity for PP II structure are linked via a simple power-law scaling relationship, which was tested using the experimental R h of 22 IDPs covering a wide range of peptide lengths, net charge, and sequence composition. Charge effects on R h were found to be generally weak when compared to PP II effects on R h. Results from this study indicate that the hydrodynamic dimensions of IDPs are evidence of considerable sequence-dependent backbone propensities for PP II structure that qualitatively, if not quantitatively, match conformational propensities measured in peptides. PMID:26727467

An evaluation of bias in propensity score-adjusted non-linear regression models.

PubMed

Wan, Fei; Mitra, Nandita

2018-03-01

Propensity score methods are commonly used to adjust for observed confounding when estimating the conditional treatment effect in observational studies. One popular method, covariate adjustment of the propensity score in a regression model, has been empirically shown to be biased in non-linear models. However, no compelling underlying theoretical reason has been presented. We propose a new framework to investigate bias and consistency of propensity score-adjusted treatment effects in non-linear models that uses a simple geometric approach to forge a link between the consistency of the propensity score estimator and the collapsibility of non-linear models. Under this framework, we demonstrate that adjustment of the propensity score in an outcome model results in the decomposition of observed covariates into the propensity score and a remainder term. Omission of this remainder term from a non-collapsible regression model leads to biased estimates of the conditional odds ratio and conditional hazard ratio, but not for the conditional rate ratio. We further show, via simulation studies, that the bias in these propensity score-adjusted estimators increases with larger treatment effect size, larger covariate effects, and increasing dissimilarity between the coefficients of the covariates in the treatment model versus the outcome model.

New insight in the structural features of haloadaptation in α-amylases from halophilic Archaea following homology modeling strategy: folded and stable conformation maintained through low hydrophobicity and highly negative charged surface

NASA Astrophysics Data System (ADS)

Zorgani, Mohamed Amine; Patron, Kevin; Desvaux, Mickaël

2014-07-01

Proteins from halophilic archaea, which live in extreme saline conditions, have evolved to remain folded, active and stable at very high ionic strengths. Understanding the mechanism of haloadaptation is the first step toward engineering of halostable biomolecules. Amylases are one of the main enzymes used in industry. Yet, no three-dimensional structure has been experimentally resolved for α-amylases from halophilic archaea. In this study, homology structure modeling of α-amylases from the halophilic archaea Haloarcula marismortui, Haloarcula hispanica, and Halalkalicoccus jeotgali were performed. The resulting models were subjected to energy minimization, evaluation, and structural analysis. Calculations of the amino acid composition, salt bridges and hydrophobic interactions were also performed and compared to a set of non-halophilic counterparts. It clearly appeared that haloarchaeal α-amylases exhibited lower propensities for helix formation and higher propensities for coil-forming regions. Furthermore, they could maintain a folded and stable conformation in high salt concentration through highly negative charged surface with over representation of acidic residues, especially Asp, and low hydrophobicity with increase of salt bridges and decrease in hydrophobic interactions on the protein surface. This study sheds some light on the stability of α-amylases from halophilic archaea and provides strong basis not only to understand haloadaptation mechanisms of proteins in microorganisms from hypersalines environments but also for biotechnological applications.

New insight in the structural features of haloadaptation in α-amylases from halophilic Archaea following homology modeling strategy: folded and stable conformation maintained through low hydrophobicity and highly negative charged surface.

PubMed

Zorgani, Mohamed Amine; Patron, Kevin; Desvaux, Mickaël

2014-07-01

Proteins from halophilic archaea, which live in extreme saline conditions, have evolved to remain folded, active and stable at very high ionic strengths. Understanding the mechanism of haloadaptation is the first step toward engineering of halostable biomolecules. Amylases are one of the main enzymes used in industry. Yet, no three-dimensional structure has been experimentally resolved for α-amylases from halophilic archaea. In this study, homology structure modeling of α-amylases from the halophilic archaea Haloarcula marismortui, Haloarcula hispanica, and Halalkalicoccus jeotgali were performed. The resulting models were subjected to energy minimization, evaluation, and structural analysis. Calculations of the amino acid composition, salt bridges and hydrophobic interactions were also performed and compared to a set of non-halophilic counterparts. It clearly appeared that haloarchaeal α-amylases exhibited lower propensities for helix formation and higher propensities for coil-forming regions. Furthermore, they could maintain a folded and stable conformation in high salt concentration through highly negative charged surface with over representation of acidic residues, especially Asp, and low hydrophobicity with increase of salt bridges and decrease in hydrophobic interactions on the protein surface. This study sheds some light on the stability of α-amylases from halophilic archaea and provides strong basis not only to understand haloadaptation mechanisms of proteins in microorganisms from hypersalines environments but also for biotechnological applications.

Water's hydrogen bonds in the hydrophobic effect: a simple model.

PubMed

Xu, Huafeng; Dill, Ken A

2005-12-15

We propose a simple analytical model to account for water's hydrogen bonds in the hydrophobic effect. It is based on computing a mean-field partition function for a water molecule in the first solvation shell around a solute molecule. The model treats the orientational restrictions from hydrogen bonding, and utilizes quantities that can be obtained from bulk water simulations. We illustrate the principles in a 2-dimensional Mercedes-Benz-like model. Our model gives good predictions for the heat capacity of hydrophobic solvation, reproduces the solvation energies and entropies at different temperatures with only one fitting parameter, and accounts for the solute size dependence of the hydrophobic effect. Our model supports the view that water's hydrogen bonding propensity determines the temperature dependence of the hydrophobic effect. It explains the puzzling experimental observation that dissolving a nonpolar solute in hot water has positive entropy.

Surface structure, crystallographic and ice-nucleating properties of cellulose

NASA Astrophysics Data System (ADS)

Hiranuma, Naruki; Möhler, Ottmar; Kiselev, Alexei; Saathoff, Harald; Weidler, Peter; Shutthanandan, Shuttha; Kulkarni, Gourihar; Jantsch, Evelyn; Koop, Thomas

2015-04-01

Increasing evidence of the high diversity and efficient freezing ability of biological ice-nucleating particles is driving a reevaluation of their impact upon climate. Despite their potential importance, little is known about their atmospheric abundance and ice nucleation efficiency, especially non-proteinaceous ones, in comparison to non-biological materials (e.g., mineral dust). Recently, microcrystalline cellulose (MCC; non-proteinaceous plant structural polymer) has been identified as a potential biological ice-nucleating particle. However, it is still uncertain if the ice-nucleating activity is specific to the MCC structure or generally relevant to all cellulose materials, such that the results of MCC can be representatively scaled up to the total cellulose content in the atmosphere to address its role in clouds and the climate system. Here we use the helium ion microscopy (HIM) imaging and the X-ray diffraction (XRD) technique to characterize the nanoscale surface structure and crystalline properties of the two different types of cellulose (MCC and fibrous cellulose extracted from natural wood pulp) as model proxies for atmospheric cellulose particles and to assess their potential accessibility for water molecules. To complement these structural characterizations, we also present the results of immersion freezing experiments using the cold stage-based droplet freezing BINARY (Bielefeld Ice Nucleation ARaY) technique. The HIM results suggest that both cellulose types have a complex porous morphology with capillary spaces between the nanoscale fibrils over the microfiber surface. These surface structures may make cellulose accessible to water. The XRD results suggest that the structural properties of both cellulose materials are in agreement (i.e., P21 space group; a=7.96 Å, b=8.35 Å, c=10.28 Å) and comparable to the crystallographic properties of general monoclinic cellulose (i.e., Cellulose Iβ). The results obtained from the BINARY measurements suggest that there is no significant difference of the immersion ice nucleation activity of MCC and fibrous cellulose in supercooled water. Overall, our findings support the view that MCC may be a good proxy for inferring water uptake, wettability and ice nucleating properties of various cellulose materials. In addition, we discuss the ice-nucleating efficiencies of both cellulose samples and plant debris from the AIDA (Aerosol Interaction and Dynamics in the Atmosphere) chamber experiments in comparison to the BINARY results. The influence of the acid processing of cellulose on its ice nucleation propensity may also be discussed to further demonstrate their atmospheric relevancy. Acknowledgement: We acknowledge support by German Research Society (DFG) and Ice Nuclei research UnIT (FOR 1525 INUIT).

Propensity and Risk Assessment for Solar Particle Events: Consideration of Integral Fluence at High Proton Energies

NASA Technical Reports Server (NTRS)

Kim, Myung-Hee; Hayat, Matthew J.; Feiveson, alan H.; Cucinotta, Francis A.

2008-01-01

For future space missions with longer duration, exposure to large solar particle events (SPEs) with high energy levels is the major concern during extra-vehicular activities (EVAs) on the lunar and Mars surface. The expected SPE propensity for large proton fluence was estimated from a non-homogeneous Poisson model using the historical database for measurements of protons with energy > 30 MeV, Phi(sub 30). The database includes a continuous data set for the past 5 solar cycles. The resultant SPE risk analysis for a specific mission period was made including the 95% confidence level. In addition to total particle intensity of SPE, the detailed energy spectra of protons especially at high energy levels were recognized as extremely important parameter for the risk assessment, since there remains a significant cancer risks from those energetic particles for large events. Using all the recorded proton fluence of SPEs for energies >60 and >100 MeV, Phi(sub 60) and Phi(sub 100), respectively, the expected propensities of SPEs abundant with high energy protons were estimated from the same non-homogeneous Poisson model and the representative cancer risk was analyzed. The dependencies of risk with different energy spectra, for e.g. between soft and hard SPEs, were evaluated. Finally, we describe approaches to improve radiation protection of astronauts and optimize mission planning for future space missions.

The effect of charge mutations on the stability and aggregation of a human single chain Fv fragment.

PubMed

Austerberry, James I; Dajani, Rana; Panova, Stanislava; Roberts, Dorota; Golovanov, Alexander P; Pluen, Alain; van der Walle, Christopher F; Uddin, Shahid; Warwicker, Jim; Derrick, Jeremy P; Curtis, Robin

2017-06-01

The aggregation propensities for a series of single-chain variable fragment (scFv) mutant proteins containing supercharged sequences, salt bridges and lysine/arginine-enriched motifs were characterised as a function of pH and ionic strength to isolate the electrostatic contributions. Recent improvements in aggregation predictors rely on using knowledge of native-state protein-protein interactions. Consistent with previous findings, electrostatic contributions to native protein-protein interactions correlate with aggregate growth pathway and rates. However, strong reversible self-association observed for selected mutants under native conditions did not correlate with aggregate growth, indicating 'sticky' surfaces that are exposed in the native monomeric state are inaccessible when aggregates grow. We find that even though similar native-state protein-protein interactions occur for the arginine and lysine-enriched mutants, aggregation propensity is increased for the former and decreased for the latter, providing evidence that lysine suppresses interactions between partially folded states under these conditions. The supercharged mutants follow the behaviour observed for basic proteins under acidic conditions; where excess net charge decreases conformational stability and increases nucleation rates, but conversely reduces aggregate growth rates due to increased intermolecular electrostatic repulsion. The results highlight the limitations of using conformational stability and native-state protein-protein interactions as predictors for aggregation propensity and provide guidance on how to engineer stabilizing charged mutations. Copyright © 2017. Published by Elsevier B.V.

Studies of rotationally inelastic collisions of NaK and NaCs with Ar and He perturbers

NASA Astrophysics Data System (ADS)

Jones, J.; Faust, C.; Richter, K.; Wolfe, C. M.; Ashman, S.; Malenda, R. F.; Weiser, P.; Carlus, S.; Fragale, A.; Hickman, A. P.; Huennekens, J.

2013-05-01

We report studies of rotationally inelastic collisions of Ar and He atoms with the molecules NaK and NaCs prepared in various ro-vibrational levels of the A1Σ+ electronic state. We use laser induced fluorescence (LIF) and polarization labeling (PL) spectroscopy in a pump-probe, two step excitation process. The pump excites the molecule to a ro-vibrational level (v , J) in the A state. The probe laser is scanned over transitions to the 31 Π state in NaK or the 53 Π state in NaCs. In addition to strong direct lines, we observe weak satellite lines that arise from collision-induced transitions of the A state level (v , J) to (v , J + ΔJ) . The ratio of intensities of the satellite line to the direct line in LIF and PL yields information about population and orientation transfer. Preliminary results show a strong propensity for collisions with ΔJ =even for NaK; the propensity is larger for He than for Ar. Collisions of NaCs with He show a similar propensity, but collisions of NaCs with Ar do not. Theoretical calculations are also underway. For He-NaK, we have completed potential surface calculations using GAMESS and coupled channel scattering calculations of rotational energy transfer and transfer of orientation. Work supported by NSF and XSEDE.

A Novel Desulfurizer-Catalyst Combination for Logistic Fuel Reforming

DTIC Science & Technology

2009-04-27

intelligent composite between the sorbent material and the sulfur-tolerant nanocatalyst creates a realistic combination of properties to achieve these goals...the sulfur capture propensity of these formu- Figure 1. SEM images of clinoptilolite (left) and diatomite (right) support matrix. Figure 2. Sulfur...stainless steel foils to enhance the surface area. The time dependence of sulfur capture by the clinoptilolite-based (C-series) and diatomite -based (D

Activity and conformation of lysozyme in molecular solvents, protic ionic liquids (PILs) and salt-water systems.

PubMed

Wijaya, Emmy C; Separovic, Frances; Drummond, Calum J; Greaves, Tamar L

2016-09-21

Improving protein stabilisation is important for the further development of many applications in the pharmaceutical, specialty chemical, consumer product and agricultural sectors. However, protein stabilization is highly dependent on the solvent environment and, hence, it is very complex to tailor protein-solvent combinations for stable protein maintenance. Understanding solvent features that govern protein stabilization will enable selection or design of suitable media with favourable solution environments to retain protein native conformation. In this work the structural conformation and activity of lysozyme in 29 solvent systems were investigated to determine the role of various solvent features on the stability of the enzyme. The solvent systems consisted of 19 low molecular weight polar solvents and 4 protic ionic liquids (PILs), both at different water content levels, and 6 aqueous salt solutions. Small angle X-ray scattering, Fourier transform infrared spectroscopy and UV-vis spectroscopy were used to investigate the tertiary and secondary structure of lysozyme along with the corresponding activity in various solvation systems. At low non-aqueous solvent concentrations (high water content), the presence of solvents and salts generally maintained lysozyme in its native structure and enhanced its activity. Due to the presence of a net surface charge on lysozyme, electrostatic interactions in PIL-water systems and salt solutions enhanced lysozyme activity more than the specific hydrogen-bond interactions present in non-ionic molecular solvents. At higher solvent concentrations (lower water content), solvents with a propensity to exhibit the solvophobic effect, analogous to the hydrophobic effect in water, retained lysozyme native conformation and activity. This solvophobic effect was observed particularly for solvents which contained hydroxyl moieties. Preferential solvophobic effects along with bulky chemical structures were postulated to result in less competition with water at the specific hydration layer around the protein, thus reducing protein-solvent interactions and retaining lysozyme's native conformation. The structure-property links established in this study are considered to be applicable to other proteins.

Youth Attitude Tracking Study. Volume 1. Spring 1976.

DTIC Science & Technology

1976-07-01

Service In the Spring wave the question as to when the positive youth would plan to enlist was split into active duty and National Guard/Reserve parts...In Table 5.6 it is shown that positive propensity respondents usually do not know more about the educational benefits than negative propensity respond...GI BILL EDUCATIONAL BENEFITS RELATED TO PROPENSITY Propensity Toward Each Service Significant Positive Negative Difference Difference Air Force 5.03

Is a Risky Lifestyle Always "Risky"? The Interaction between Individual Propensity and Lifestyle Risk in Adolescent Offending: A Test in Two Urban Samples

ERIC Educational Resources Information Center

Svensson, Robert; Pauwels, Lieven

2010-01-01

This study examines the effects on adolescent offending of lifestyle risk and the individual propensity to offend. It is assumed that lifestyle risk will have a more important effect on offending for those individuals with high levels of individual propensity, whereas for individuals with low levels of individual propensity it is assumed that a…

Entrepreneurial propensity in health care: models and propositions for empirical research.

PubMed

Asoh, Derek A; Rivers, Patrick A; McCleary, Karl J; Sarvela, Paul

2005-01-01

We maintain that entrepreneurial propensity is a focal construct in entrepreneurial research. We synthesize the literature to develop models depicting the antecedents and consequents of entrepreneurial propensity in a network of other constructs and variables of interest in the health care industry. We advance propositions for empirical investigation and validation of competing research models associated with entrepreneurial propensity. We conclude with a discussion of directions of future research.

Prediction of delayed retention of antibodies in hydrophobic interaction chromatography from sequence using machine learning.

PubMed

Jain, Tushar; Boland, Todd; Lilov, Asparouh; Burnina, Irina; Brown, Michael; Xu, Yingda; Vásquez, Maximiliano

2017-12-01

The hydrophobicity of a monoclonal antibody is an important biophysical property relevant for its developability into a therapeutic. In addition to characterizing heterogeneity, Hydrophobic Interaction Chromatography (HIC) is an assay that is often used to quantify the hydrophobicity of an antibody to assess downstream risks. Earlier studies have shown that retention times in this assay can be correlated to amino-acid or atomic propensities weighted by the surface areas obtained from protein 3-dimensional structures. The goal of this study is to develop models to enable prediction of delayed HIC retention times directly from sequence. We utilize the randomforest machine learning approach to estimate the surface exposure of amino-acid side-chains in the variable region directly from the antibody sequence. We obtain mean-absolute errors of 4.6% for the prediction of surface exposure. Using experimental HIC data along with the estimated surface areas, we derive an amino-acid propensity scale that enables prediction of antibodies likely to have delayed retention times in the assay. We achieve a cross-validation Area Under Curve of 0.85 for the Receiver Operating Characteristic curve of our model. The low computational expense and high accuracy of this approach enables real-time assessment of hydrophobic character to enable prioritization of antibodies during the discovery process and rational engineering to reduce hydrophobic liabilities. Structure data, aligned sequences, experimental data and prediction scores for test-cases, and R scripts used in this work are provided as part of the Supplementary Material. tushar.jain@adimab.com. Supplementary data are available at Bioinformatics online. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

Release of (14)C-labelled carbon nanotubes from polycarbonate composites.

PubMed

Rhiem, Stefan; Barthel, Anne-Kathrin; Meyer-Plath, Asmus; Hennig, Michael P; Wachtendorf, Volker; Sturm, Heinz; Schäffer, Andreas; Maes, Hanna M

2016-08-01

Waste disposal of carbon nanotube (CNT) containing products is expected to be the most important pathway for release of CNTs into the environment. In the present work, the use of radiolabelled CNTs ((14)C-CNT) for polycarbonate polymer nanocomposites with 1 wt% (14)C-CNT content allowed for the first time to quantify and differentiate the CNT release according to the type of impact along the materials' ageing history. After an initial exposure of the nanocomposite by solar-like irradiation, further environmental impacts were applied to composite material. They aimed at mimicking disposal site conditions that may induce further ageing effects and CNT release. This study included shaking in water, rapid temperature changes, soaking in humic acid solution as well as waste water effluent, and, finally, gentle mechanical abrasion. All ageing impacts were applied sequentially, both on pristine (control) and on solar-irradiated nanocomposites. All experiments were accompanied by absolute quantification of radioactive release as well as chemical and morphological analyses of the nanocomposite surfaces using infra-red (IR) spectroscopy, X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM). The morphological analysis showed that spectral irradiation can uncover CNT networks on the outer nanocomposite surface layers by polymer degradation. After having subjected the solar-irradiated nanocomposite to all studied disposal site effect, the total radioactive release was quantified to amount to 64 mg CNT/m(2), whereas only 0.8 mg CNT/m(2) were found for the un-irradiated control sample. Solar degradation of polymers was thus found to significantly increase the propensity of the studied polymer nanocomposites to release CNTs during ageing effects at the product's end-of-life typical for disposal sites. Copyright © 2016. Published by Elsevier Ltd.

α-helix to β-hairpin transition of human amylin monomer

NASA Astrophysics Data System (ADS)

Singh, Sadanand; Chiu, Chi-cheng; Reddy, Allam S.; de Pablo, Juan J.

2013-04-01

The human islet amylin polypeptide is produced along with insulin by pancreatic islets. Under some circumstances, amylin can aggregate to form amyloid fibrils, whose presence in pancreatic cells is a common pathological feature of Type II diabetes. A growing body of evidence indicates that small, early stage aggregates of amylin are cytotoxic. A better understanding of the early stages of the amylin aggregation process and, in particular, of the nucleation events leading to fibril growth could help identify therapeutic strategies. Recent studies have shown that, in dilute solution, human amylin can adopt an α-helical conformation, a β-hairpin conformation, or an unstructured coil conformation. While such states have comparable free energies, the β-hairpin state exhibits a large propensity towards aggregation. In this work, we present a detailed computational analysis of the folding pathways that arise between the various conformational states of human amylin in water. A free energy surface for amylin in explicit water is first constructed by resorting to advanced sampling techniques. Extensive transition path sampling simulations are then employed to identify the preferred folding mechanisms between distinct minima on that surface. Our results reveal that the α-helical conformer of amylin undergoes a transformation into the β-hairpin monomer through one of two mechanisms. In the first, misfolding begins through formation of specific contacts near the turn region, and proceeds via a zipping mechanism. In the second, misfolding occurs through an unstructured coil intermediate. The transition states for these processes are identified. Taken together, the findings presented in this work suggest that the inter-conversion of amylin between an α-helix and a β-hairpin is an activated process and could constitute the nucleation event for fibril growth.

Bioluminescence Resonance Energy Transfer Studies Reveal Constitutive Dimerization of the Human Lutropin Receptor and a Lack of Correlation between Receptor Activation and the Propensity for Dimerization*

PubMed Central

Guan, Rongbin; Feng, Xiuyan; Wu, Xueqing; Zhang, Meilin; Zhang, Xuesen; Hébert, Terence E.; Segaloff, Deborah L.

2009-01-01

Previous studies from our laboratory using co-immunoprecipitation techniques suggested that the human lutropin receptor (hLHR) constitutively self-associates into dimers/oligomers and that agonist treatment of cells either increased hLHR dimerization/oligomerization and/or stabilized hLHR dimers/oligomers to detergent solubilization (Tao, Y. X., Johnson, N. B., and Segaloff, D. L. (2004) J. Biol. Chem. 279, 5904–5914). In this study, bioluminescence resonance energy transfer (BRET2) analyses confirmed that the hLHR constitutively self-associates in living cells. After subcellular fractionation, hLHR dimers/oligomers were detected in both the plasma membrane and endoplasmic reticulum (ER). Further evidence supporting the constitutive formation of hLHR dimer/oligomers in the ER is provided by data showing homodimerization of misfolded hLHR mutants that are retained in the ER. These mutants, when co-expressed with wild-type receptor, are shown by BRET2 to heterodimerize, accounting for their dominant-negative effects on cell surface receptor expression. Hormone desorption assays using intact cells demonstrate allosterism between hLHR protomers, indicating functional cell surface hLHR dimers. However, quantitative BRET2 analyses in intact cells indicate a lack of effect of agonist on the propensity of the hLHR to dimerize. Using purified plasma membranes, human chorionic gonadotropin was similarly observed to have no effect on the BRET2 signal. An examination of the propensity for constitutively active and signaling inactive hLHR mutants to dimerize further showed no correlation between dimerization and the activation state of the hLHR. Taken altogether, our data suggest that hLHR dimers/oligomers are formed early in the biosynthetic pathway in the ER, are constitutively expressed on the plasma membrane, and are not affected by the activation state of the hLHR. PMID:19147490

Listeria monocytogenes Source Distribution Analysis Indicates Regional Heterogeneity and Ecological Niche Preference among Serotype 4b Clones.

PubMed

Lee, Sangmi; Chen, Yi; Gorski, Lisa; Ward, Todd J; Osborne, Jason; Kathariou, Sophia

2018-04-17

Biodiversity analysis of the foodborne pathogen Listeria monocytogenes recently revealed four serotype 4b major hypervirulent clonal complexes (CCs), i.e., CC1, CC2, CC4, and CC6. Hypervirulence was indicated by overrepresentation of these clones, and serotype 4b as a whole, among human clinical isolates in comparison to food. However, data on potential source-dependent partitioning among serotype 4b clones in diverse regions are sparse. We analyzed a panel of 347 serotype 4b isolates, primarily from North America, to determine the distribution of clones in humans, other animals, food, and water. CC1, CC2, CC4, and CC6 predominated, but surprisingly, only three clones, i.e., CC2 and the singleton sequence types (STs) ST382 and ST639, exhibited significant source-dependent associations, with higher propensity for food (CC2) or water (ST382 and ST639) than other sources. Pairwise comparisons between human and food isolates identified CC4 as the only serotype 4b clone significantly overrepresented among human isolates. Our analysis also revealed several serotype 4b clones emerging in North America. Two such emerging clones, ST382 (implicated in several outbreaks since 2014) and ST639, were primarily encountered among human and water isolates. Findings suggest that in spite of the ubiquity of CC1, CC2, CC4, and CC6, regional heterogeneity in serotype 4b is substantially larger than previously surmised. Analysis of even large strain panels from one region may not adequately predict clones unique to, and emerging in, other areas. Serotype 4b clonal complexes may differ in ecological niche preference, suggesting the need to further elucidate reservoirs and vehicles, especially for emerging clones. IMPORTANCE In Listeria monocytogenes , serotype 4b strains are leading contributors to human disease, but intraserotype distributions among different sources and regions remain poorly elucidated. Analysis of 347 serotype 4b isolates from four different sources, mostly from North America, confirmed the overall predominance of the major clones CC1, CC2, CC4, and CC6 but found that only CC4 was significantly associated with human disease, while CC2 was significantly associated with food. Remarkably, several emerging clones were identified among human isolates from North America, with some of these also exhibiting a propensity for surface water. The latter included the singleton clones ST382, implicated in several outbreaks in the United States since 2014, and ST639. These clones were noticeably underrepresented among much larger panels from other regions. Though associated with North America for the time being, they may eventually become globally disseminated through the food trade or other venues. Copyright © 2018 Lee et al.

A structural equations model of stress, locus of control, social support, psychiatric symptoms, and propensity to leave a job.

PubMed

Afzalur Rahim, M; Psenicka, C

1996-02-01

The main effects of (a) job stress on psychiatric symptoms and propensity to leave a job and of (b) psychiatric symptoms on propensity to leave a job and the (c) moderating effects of locus of control and social support on the relationships of job stress to psychiatric symptoms and propensity to leave a job were examined. Data collected with questionnaires completed by 526 members of the Chamber of Commerce in a southern state were analyzed using LISREL 7 (Jöreskog & Sörbom, 1988). The results indicate that role overload and role insufficiency positively influenced psychiatric symptoms and that role insufficiency, role ambiguity, and role conflict positively influenced propensity to leave a job. Overall, the moderating effects of locus of control on the relationships of stress variables to psychiatric symptoms and propensity to leave a job were significant, but similar moderating effects for social support were not.

On the Helix Propensity in Generalized Born Solvent Descriptions of Modeling the Dark Proteome

DTIC Science & Technology

2017-01-10

benchmarks of conformational sampling methods and their all-atom force fields plus solvent descriptions to accurately model structural transitions on a...atom simulations of proteins is the replacement of explicit water interactions with a continuum description of treating implicitly the bulk physical... structure was reported by Amarasinghe and coworkers (Leung et al., 2015) of the Ebola nucleoprotein NP in complex with a 28-residue peptide extracted

Folding propensity of intrinsically disordered proteins by osmotic stress

DOE PAGES

Mansouri, Amanda L.; Grese, Laura N.; Rowe, Erica L.; ...

2016-10-11

Proteins imparted with intrinsic disorder conduct a range of essential cellular functions. To better understand the folding and hydration properties of intrinsically disordered proteins (IDPs), we used osmotic stress to induce conformational changes in nuclear co-activator binding domain (NCBD) and activator for thyroid hormone and retinoid receptor (ACTR). Osmotic stress was applied by the addition of small and polymeric osmolytes, where we discovered that water contributions to NCBD folding always exceeded those for ACTR. Both NCBD and ACTR were found to gain a-helical structure with increasing osmotic stress, consistent with their folding upon NCBD/ACTR complex formation. Using small-angle neutron scatteringmore » (SANS), we further characterized NCBD structural changes with the osmolyte ethylene glycol. Here a large reduction in overall size initially occurred before substantial secondary structural change. In conclusion, by focusing on folding propensity, and linked hydration changes, we uncover new insights that may be important for how IDP folding contributes to binding.« less

Folding propensity of intrinsically disordered proteins by osmotic stress

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

Mansouri, Amanda L.; Grese, Laura N.; Rowe, Erica L.

Proteins imparted with intrinsic disorder conduct a range of essential cellular functions. To better understand the folding and hydration properties of intrinsically disordered proteins (IDPs), we used osmotic stress to induce conformational changes in nuclear co-activator binding domain (NCBD) and activator for thyroid hormone and retinoid receptor (ACTR). Osmotic stress was applied by the addition of small and polymeric osmolytes, where we discovered that water contributions to NCBD folding always exceeded those for ACTR. Both NCBD and ACTR were found to gain a-helical structure with increasing osmotic stress, consistent with their folding upon NCBD/ACTR complex formation. Using small-angle neutron scatteringmore » (SANS), we further characterized NCBD structural changes with the osmolyte ethylene glycol. Here a large reduction in overall size initially occurred before substantial secondary structural change. In conclusion, by focusing on folding propensity, and linked hydration changes, we uncover new insights that may be important for how IDP folding contributes to binding.« less

Effect of air removal with extracorporeal balloon inflation on incidence of asymptomatic cerebral embolism during cryoballoon ablation of atrial fibrillation.

PubMed

Tokuda, Michifumi; Matsuo, Seiichiro; Kato, Mika; Sato, Hidenori; Oseto, Hirotsuna; Okajima, Eri; Ikewaki, Hidetsugu; Isogai, Ryota; Tokutake, Kenichi; Yokoyama, Kenichi; Narui, Ryohsuke; Tanigawa, Shin-Ichi; Yamashita, Seigo; Inada, Keiichi; Yoshimura, Michihiro; Yamane, Teiichi

2017-09-01

Asymptomatic cerebral embolism (ACE) is sometimes detected after cryoballoon ablation of atrial fibrillation. The removal of air bubbles from the cryoballoon before utilization may reduce the rate of ACE. This study aims to compare the incidence of ACE between a conventional and a novel balloon massaging method during cryoballoon ablation. Of 175 consecutive patients undergoing initial cryoballoon ablation of paroxysmal atrial fibrillation, 60 (34.3%) patients underwent novel balloon massaging with extracorporeal balloon inflation in saline water (group N) before the cryoballoon was inserted into the body. The remaining 115 (65.7%) patients underwent conventional balloon massaging in saline water while the balloon remained folded (group C). Of those, 86 propensity score-matched patients were included. The baseline characteristics were similar between the 2 groups. In group N, even after balloon massaging in saline water was carefully performed, multiple air bubbles remained on the balloon surface when the cryoballoon was inflated in all cases. Postprocedural cerebral magnetic resonance imaging detected ACE in 14.0% of all patients. The incidence of ACE was significantly lower in group N than in group C (4.7% vs 23.3%; P = .01). According to multivariable analysis, the novel method was the sole factor associated with the presence of ACE (odds ratio 0.161; 95% confidence interval 0.033-0.736; P = .02). Preliminary removal of air bubbles in heparinized saline water with extracorporeal balloon inflation reduced the incidence of ACE. Since conventional balloon massaging failed to remove air bubbles completely, this novel balloon massaging method should be recommended before cryoballoon utilization. Copyright © 2017 Heart Rhythm Society. Published by Elsevier Inc. All rights reserved.

Dissociating the ability and propensity for empathy

PubMed Central

Keysers, Christian; Gazzola, Valeria

2015-01-01

Neuroimaging suggests psychopaths have reduced vicarious activations when simply witnessing pain but less so when asked to empathize. This inspired us to distinguish an ability from a propensity to empathize. We argue that (a) this ability-propensity distinction is critical to characterize empathy in psychiatric disorders such as psychopathy and autism, (b) that costly helping might be best predicted by the propensity for empathy and (c) suggest how social neuroscientists can start exploring this distinction. PMID:24484764

Propensity score analysis with partially observed covariates: How should multiple imputation be used?

PubMed

Leyrat, Clémence; Seaman, Shaun R; White, Ian R; Douglas, Ian; Smeeth, Liam; Kim, Joseph; Resche-Rigon, Matthieu; Carpenter, James R; Williamson, Elizabeth J

2017-01-01

Inverse probability of treatment weighting is a popular propensity score-based approach to estimate marginal treatment effects in observational studies at risk of confounding bias. A major issue when estimating the propensity score is the presence of partially observed covariates. Multiple imputation is a natural approach to handle missing data on covariates: covariates are imputed and a propensity score analysis is performed in each imputed dataset to estimate the treatment effect. The treatment effect estimates from each imputed dataset are then combined to obtain an overall estimate. We call this method MIte. However, an alternative approach has been proposed, in which the propensity scores are combined across the imputed datasets (MIps). Therefore, there are remaining uncertainties about how to implement multiple imputation for propensity score analysis: (a) should we apply Rubin's rules to the inverse probability of treatment weighting treatment effect estimates or to the propensity score estimates themselves? (b) does the outcome have to be included in the imputation model? (c) how should we estimate the variance of the inverse probability of treatment weighting estimator after multiple imputation? We studied the consistency and balancing properties of the MIte and MIps estimators and performed a simulation study to empirically assess their performance for the analysis of a binary outcome. We also compared the performance of these methods to complete case analysis and the missingness pattern approach, which uses a different propensity score model for each pattern of missingness, and a third multiple imputation approach in which the propensity score parameters are combined rather than the propensity scores themselves (MIpar). Under a missing at random mechanism, complete case and missingness pattern analyses were biased in most cases for estimating the marginal treatment effect, whereas multiple imputation approaches were approximately unbiased as long as the outcome was included in the imputation model. Only MIte was unbiased in all the studied scenarios and Rubin's rules provided good variance estimates for MIte. The propensity score estimated in the MIte approach showed good balancing properties. In conclusion, when using multiple imputation in the inverse probability of treatment weighting context, MIte with the outcome included in the imputation model is the preferred approach.

Vibrational energy distribution in aniline scattered from surfaces covered with organized organic monolayers

NASA Astrophysics Data System (ADS)

Paz, Y.; Naaman, R.

1990-08-01

Energy distribution in aniline molecules scattered from organized organic monolayers was investigated using a resonance-enhanced two-photon ionization technique. Two type of monolayers were used, one exposing a floppy unsubstituted aliphatic chain (OTS, n-octadecyltrichlorosilane), and the second having a perfluorinated tail (PFDA, perfluorodecanoic acid). The dependence of the internal and translational energy of the scattered aniline is monitored as a function of collision energy and surface properties. The data reveal an unusually high propensity for excitation of the NH 2 inversion mode in aniline. Vibrationally excited molecules are scattered with a narrower time-of-flight (TOF) distribution than those in the ground vibrational state.

Dysthymia increases the risk of temporomandibular disorder: A population-based cohort study (A STROBE-Compliant Article).

PubMed

Lin, Shang-Lun; Wu, Shang-Liang; Ko, Shun-Yao; Lu, Ching-Hsiang; Wang, Diew-Wei; Ben, Ren-Jy; Horng, Chi-Ting; Yang, Jung-Wu

2016-07-01

Numerous studies have investigated the relationship between depression and temporomandibular disorders (TMD), but the conclusions remain vague. The aim of this study was to examine the causal effect between depression and TMD.The reporting of this study conforms to the STROBE statement. In this retrospective cohort study, all samples were recruited from a representative subdataset of 1 million insured persons for the year 2005 Longitudinal Health Insurance Database, who were randomly selected from all beneficiaries enrolled in the National Health Insurance program of Taiwan. We used a propensity score and stratified 926,560 patients into 2 groups (propensity1 = 588,429 and propensity2 = 338,131) and 4 cohorts (propensity1 with depression = 18,038, propensity1 without depression = 570,391, propensity2 with depression = 38,656, propensity2 without depression = 299,475) to detect the development of TMD among the depressive and nondepressive patients between 2004 and 2013.The positive correlative factors of TMD included female, total number of times seeking medical advice (TTSMA) for anxiety state, TTSMA for generalized anxiety disorder, TTSMA for mandible fracture, and TTSMA for unspecified anomaly of jaw size. The propensity2 group was represented by elder and female-predominant patients who used more psychiatric health resources. Among 3 types of depression, only dysthymia (so-called chronic depression) had a causal impact on TMD in the propensity 2 group. In the propensity 2 group, the hazard ratio of dysthymia for TMD measured by Cox's regression was 1.64 (95% confidence interval 1.28-2.09), after adjusting for demographic factors, psychiatric comorbidities, and maxillofacial confounders. The first-onset mean time of TMD as the consequence of dysthymia was 3.56 years (sd = 2.74, min = 0.08, median = 2.99, max = 9.73).This study demonstrates that dysthymia increases the risk of TMD in elderly and female-predominant patients who use more psychiatric health resources.

Introducing a Rigid Loop Structure from Deer into Mouse Prion Protein Increases Its Propensity for Misfolding In Vitro

PubMed Central

Kyle, Leah M.; John, Theodore R.; Schätzl, Hermann M.; Lewis, Randolph V.

2013-01-01

Prion diseases are fatal neurodegenerative disorders characterized by misfolding of the cellular prion protein (PrPc) into the disease-associated isoform (PrPSc) that has increased β-sheet content and partial resistance to proteolytic digestion. Prion diseases from different mammalian species have varying propensities for transmission upon exposure of an uninfected host to the infectious agent. Chronic Wasting Disease (CWD) is a highly transmissible prion disease that affects free ranging and farmed populations of cervids including deer, elk and moose, as well as other mammals in experimental settings. The molecular mechanisms allowing CWD to maintain comparatively high transmission rates have not been determined. Previous work has identified a unique structural feature in cervid PrP, a rigid loop between β-sheet 2 and α-helix 2 on the surface of the protein. This study was designed to test the hypothesis that the rigid loop has a direct influence on the misfolding process. The rigid loop was introduced into murine PrP as the result of two amino acid substitutions: S170N and N174T. Wild-type and rigid loop murine PrP were expressed in E. coli and purified. Misfolding propensity was compared for the two proteins using biochemical techniques and cell free misfolding and conversion systems. Murine PrP with a rigid loop misfolded in cell free systems with greater propensity than wild type murine PrP. In a lipid-based conversion assay, rigid loop PrP converted to a PK resistant, aggregated isoform at lower concentrations than wild-type PrP. Using both proteins as substrates in real time quaking-induced conversion, rigid loop PrP adopted a misfolded isoform more readily than wild type PrP. Taken together, these findings may help explain the high transmission rates observed for CWD within cervids. PMID:23825561

Collisional excitation of NH(X{sup 3}Σ{sup −}) by Ne: Potential energy surface, scattering calculations, and comparison with experiments

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

Bouhafs, Nezha; Lique, François, E-mail: francois.lique@univ-lehavre.fr

2015-11-14

We present a new three-dimensional potential energy surface (PES) for the NH(X{sup 3}Σ{sup −})–Ne van der Waals system, which explicitly takes into account the NH vibrational motion. Ab initio calculations of the NH–Ne PES were carried out using the open-shell single- and double-excitation coupled cluster approach with non-iterative perturbational treatment of triple excitations [RCCSD(T)]. The augmented correlation-consistent quadruple zeta (aug-cc-pVQZ) basis set was employed. Mid-bond functions were also included in order to improve the accuracy in the van der Waals well. Using this new PES, we have studied the collisional excitation of NH(X{sup 3}Σ{sup −}) by Ne. Close-coupling calculations ofmore » the collisional excitation cross sections of the fine-structure levels of NH by Ne are performed for energies up to 3000 cm{sup −1}, which yield, after thermal average, rate coefficients up to 350 K. The propensity rules between fine-structure levels are reported, and it is found that F-conserving cross sections are larger than F-changing cross sections even if the propensity rules are not as strong as for the NH–He system. The calculated rate coefficients are compared with available experimental measurements at room temperature and a fairly good agreement is found between experimental and theoretical data, confirming the good quality of the scattering calculations and also the accuracy of the potential energy surface used in this work.« less

Improving causal inference with a doubly robust estimator that combines propensity score stratification and weighting.

PubMed

Linden, Ariel

2017-08-01

When a randomized controlled trial is not feasible, health researchers typically use observational data and rely on statistical methods to adjust for confounding when estimating treatment effects. These methods generally fall into 3 categories: (1) estimators based on a model for the outcome using conventional regression adjustment; (2) weighted estimators based on the propensity score (ie, a model for the treatment assignment); and (3) "doubly robust" (DR) estimators that model both the outcome and propensity score within the same framework. In this paper, we introduce a new DR estimator that utilizes marginal mean weighting through stratification (MMWS) as the basis for weighted adjustment. This estimator may prove more accurate than treatment effect estimators because MMWS has been shown to be more accurate than other models when the propensity score is misspecified. We therefore compare the performance of this new estimator to other commonly used treatment effects estimators. Monte Carlo simulation is used to compare the DR-MMWS estimator to regression adjustment, 2 weighted estimators based on the propensity score and 2 other DR methods. To assess performance under varied conditions, we vary the level of misspecification of the propensity score model as well as misspecify the outcome model. Overall, DR estimators generally outperform methods that model one or the other components (eg, propensity score or outcome). The DR-MMWS estimator outperforms all other estimators when both the propensity score and outcome models are misspecified and performs equally as well as other DR estimators when only the propensity score is misspecified. Health researchers should consider using DR-MMWS as the principal evaluation strategy in observational studies, as this estimator appears to outperform other estimators in its class. © 2017 John Wiley & Sons, Ltd.

Edge effects control helical wrapping of carbon nanotubes by polysaccharides

NASA Astrophysics Data System (ADS)

Liu, Yingzhe; Chipot, Christophe; Shao, Xueguang; Cai, Wensheng

2012-03-01

Carbon nanotubes (CNTs) wrapped by polysaccharide chains via noncovalent interactions have been shown to be soluble and dispersed in aqueous environments, and have several potential chemical and biomedical applications. The wrapping mechanism, in particular the role played by the end of the CNT, remains, however, unknown. In this work, a hybrid complex formed by an amylose (AMYL) chain and a single-walled carbon nanotube (SWNT) has been examined by means of atomistic molecular dynamics (MD) simulations to assess its propensity toward self-assembly, alongside its structural characteristics in water. To explore edge effects, the middle and end regions of the SWNT have been chosen as two initial wrapping sites, to which two relative orientations have been assigned, i.e. parallel and orthogonal. The present results prove that AMYL can wrap spontaneously around the tubular surface, starting from the end of the SWNT and driven by both favorable van der Waals attraction and hydrophobic interactions, and resulting in a perfectly compact, helical conformation stabilized by an interlaced hydrogen-bond network. Principal component analysis carried out over the MD trajectories reveals that stepwise burial of hydrophobic faces of pyranose rings controlled by hydrophobic interactions is a key step in the formation of the helix. Conversely, if wrapping proceeds from the middle of the SWNT, self-organization into a helical structure is not observed due to strong van der Waals attractions preventing the hydrophobic faces of the AMYL chain generating enough contacts with the tubular surface.Carbon nanotubes (CNTs) wrapped by polysaccharide chains via noncovalent interactions have been shown to be soluble and dispersed in aqueous environments, and have several potential chemical and biomedical applications. The wrapping mechanism, in particular the role played by the end of the CNT, remains, however, unknown. In this work, a hybrid complex formed by an amylose (AMYL) chain and a single-walled carbon nanotube (SWNT) has been examined by means of atomistic molecular dynamics (MD) simulations to assess its propensity toward self-assembly, alongside its structural characteristics in water. To explore edge effects, the middle and end regions of the SWNT have been chosen as two initial wrapping sites, to which two relative orientations have been assigned, i.e. parallel and orthogonal. The present results prove that AMYL can wrap spontaneously around the tubular surface, starting from the end of the SWNT and driven by both favorable van der Waals attraction and hydrophobic interactions, and resulting in a perfectly compact, helical conformation stabilized by an interlaced hydrogen-bond network. Principal component analysis carried out over the MD trajectories reveals that stepwise burial of hydrophobic faces of pyranose rings controlled by hydrophobic interactions is a key step in the formation of the helix. Conversely, if wrapping proceeds from the middle of the SWNT, self-organization into a helical structure is not observed due to strong van der Waals attractions preventing the hydrophobic faces of the AMYL chain generating enough contacts with the tubular surface. Electronic supplementary information (ESI) available: Table S1 shows the details of the systems for molecular dynamics simulations. Figure S1 shows time evolution of the distance RMSD over the heavy atoms of the AMYL chain with respect to the initial structure. The hydrogen-bond network including inter-residue and inter-turn hydrogen bonds monitored in the course of self-assembly is delineated in Figure S2. Figure S3 shows the equilibrium conformation of the initial right-handed AMYL chain wrapping the nanotube. See DOI: 10.1039/c2nr11979j

Covariate Balance in Bayesian Propensity Score Approaches for Observational Studies

ERIC Educational Resources Information Center

Chen, Jianshen; Kaplan, David

2015-01-01

Bayesian alternatives to frequentist propensity score approaches have recently been proposed. However, few studies have investigated their covariate balancing properties. This article compares a recently developed two-step Bayesian propensity score approach to the frequentist approach with respect to covariate balance. The effects of different…

Advanced Issues in Propensity Scores: Longitudinal and Missing Data

ERIC Educational Resources Information Center

Kupzyk, Kevin A.; Beal, Sarah J.

2017-01-01

In order to investigate causality in situations where random assignment is not possible, propensity scores can be used in regression adjustment, stratification, inverse-probability treatment weighting, or matching. The basic concepts behind propensity scores have been extensively described. When data are longitudinal or missing, the estimation and…

Balancing Treatment and Control Groups in Quasi-Experiments: An Introduction to Propensity Scoring

ERIC Educational Resources Information Center

Connelly, Brian S.; Sackett, Paul R.; Waters, Shonna D.

2013-01-01

Organizational and applied sciences have long struggled with improving causal inference in quasi-experiments. We introduce organizational researchers to propensity scoring, a statistical technique that has become popular in other applied sciences as a means for improving internal validity. Propensity scoring statistically models how individuals in…

Bayesian Propensity Score Analysis: Simulation and Case Study

ERIC Educational Resources Information Center

Kaplan, David; Chen, Cassie J. S.

2011-01-01

Propensity score analysis (PSA) has been used in a variety of settings, such as education, epidemiology, and sociology. Most typically, propensity score analysis has been implemented within the conventional frequentist perspective of statistics. This perspective, as is well known, does not account for uncertainty in either the parameters of the…

Bayesian Model Averaging for Propensity Score Analysis

ERIC Educational Resources Information Center

Kaplan, David; Chen, Jianshen

2013-01-01

The purpose of this study is to explore Bayesian model averaging in the propensity score context. Previous research on Bayesian propensity score analysis does not take into account model uncertainty. In this regard, an internally consistent Bayesian framework for model building and estimation must also account for model uncertainty. The…

Propensity Score Analysis in R: A Software Review

ERIC Educational Resources Information Center

Keller, Bryan; Tipton, Elizabeth

2016-01-01

In this article, we review four software packages for implementing propensity score analysis in R: "Matching, MatchIt, PSAgraphics," and "twang." After briefly discussing essential elements for propensity score analysis, we apply each package to a data set from the Early Childhood Longitudinal Study in order to estimate the…

Do piped water and flush toilets prevent child diarrhea in rural Philippines?

PubMed

Capuno, Joseph J; Tan, Carlos Antonio R; Fabella, Vigile Marie

2015-03-01

Similar to other developing countries, diarrhea in the Philippines continues to be among the top causes of child mortality and morbidity. In pursuit of its Millennium Development Goals, the Philippine government commits to reduce child deaths and provide water and sanitation services to more rural households by 2015. Applying propensity score matching on the 1993, 1998, 2003, and 2008 rounds of the National Demographic and Health Survey to estimate the average treatment effect on the treated, it is found that the incidence of diarrhea among under-5 children is lower by as much as 4.5% in households with access to piped water and 10% in those with their own flush toilets, relative to comparable households. These findings underscore the need to ensure the quality of drinking water from the pipe or from other improved sources at the point of use, and the provision of improved and own sanitation facilities. © 2011 APJPH.

Process Design and Techno-economic Analysis for Materials to Treat Produced Waters.

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

Heimer, Brandon Walter; Paap, Scott M; Sasan, Koroush

Significant quantities of water are produced during enhanced oil recovery making these “produced water” streams attractive candidates for treatment and reuse. However, high concentrations of dissolved silica raise the propensity for fouling. In this paper, we report the design and economic analysis for a new ion exchange process using calcined hydrotalcite (HTC) to remove silica from water. This process improves upon known technologies by minimizing sludge product, reducing process fouling, and lowering energy use. Process modeling outputs included raw material requirements, energy use, and the minimum water treatment price (MWTP). Monte Carlo simulations quantified the impact of uncertainty and variabilitymore » in process inputs on MWTP. These analyses showed that cost can be significantly reduced if the HTC materials are optimized. Specifically, R&D improving HTC reusability, silica binding capacity, and raw material price can reduce MWTP by 40%, 13%, and 20%, respectively. Optimizing geographic deployment further improves cost competitiveness.« less

Examining Moderation Analyses in Propensity Score Methods: Application to Depression and Substance Use

PubMed Central

Green, Kerry M.; Stuart, Elizabeth A.

2014-01-01

Objective This study provides guidance on how propensity score methods can be combined with moderation analyses (i.e., effect modification) to examine subgroup differences in potential causal effects in non-experimental studies. As a motivating example, we focus on how depression may affect subsequent substance use differently for men and women. Method Using data from a longitudinal community cohort study (N=952) of urban African Americans with assessments in childhood, adolescence, young adulthood and midlife, we estimate the influence of depression by young adulthood on substance use outcomes in midlife, and whether that influence varies by gender. We illustrate and compare five different techniques for estimating subgroup effects using propensity score methods, including separate propensity score models and matching for men and women, a joint propensity score model for men and women with matching separately and together by gender, and a joint male/female propensity score model that includes theoretically important gender interactions with matching separately and together by gender. Results Analyses showed that estimating separate models for men and women yielded the best balance and, therefore, is a preferred technique when subgroup analyses are of interest, at least in this data. Results also showed substance use consequences of depression but no significant gender differences. Conclusions It is critical to prespecify subgroup effects before the estimation of propensity scores and to check balance within subgroups regardless of the type of propensity score model used. Results also suggest that depression may affect multiple substance use outcomes in midlife for both men and women relatively equally. PMID:24731233

The spatial range of protein hydration

NASA Astrophysics Data System (ADS)

Persson, Filip; Söderhjelm, Pär; Halle, Bertil

2018-06-01

Proteins interact with their aqueous surroundings, thereby modifying the physical properties of the solvent. The extent of this perturbation has been investigated by numerous methods in the past half-century, but a consensus has still not emerged regarding the spatial range of the perturbation. To a large extent, the disparate views found in the current literature can be traced to the lack of a rigorous definition of the perturbation range. Stating that a particular solvent property differs from its bulk value at a certain distance from the protein is not particularly helpful since such findings depend on the sensitivity and precision of the technique used to probe the system. What is needed is a well-defined decay length, an intrinsic property of the protein in a dilute aqueous solution, that specifies the length scale on which a given physical property approaches its bulk-water value. Based on molecular dynamics simulations of four small globular proteins, we present such an analysis of the structural and dynamic properties of the hydrogen-bonded solvent network. The results demonstrate unequivocally that the solvent perturbation is short-ranged, with all investigated properties having exponential decay lengths of less than one hydration shell. The short range of the perturbation is a consequence of the high energy density of bulk water, rendering this solvent highly resistant to structural perturbations. The electric field from the protein, which under certain conditions can be long-ranged, induces a weak alignment of water dipoles, which, however, is merely the linear dielectric response of bulk water and, therefore, should not be thought of as a structural perturbation. By decomposing the first hydration shell into polarity-based subsets, we find that the hydration structure of the nonpolar parts of the protein surface is similar to that of small nonpolar solutes. For all four examined proteins, the mean number of water-water hydrogen bonds in the nonpolar subset is within 1% of the value in bulk water, suggesting that the fragmentation and topography of the nonpolar protein-water interface has evolved to minimize the propensity for protein aggregation by reducing the unfavorable free energy of hydrophobic hydration.

[Propensity score matching in SPSS].

PubMed

Huang, Fuqiang; DU, Chunlin; Sun, Menghui; Ning, Bing; Luo, Ying; An, Shengli

2015-11-01

To realize propensity score matching in PS Matching module of SPSS and interpret the analysis results. The R software and plug-in that could link with the corresponding versions of SPSS and propensity score matching package were installed. A PS matching module was added in the SPSS interface, and its use was demonstrated with test data. Score estimation and nearest neighbor matching was achieved with the PS matching module, and the results of qualitative and quantitative statistical description and evaluation were presented in the form of a graph matching. Propensity score matching can be accomplished conveniently using SPSS software.

Propensity, Probability, and Quantum Theory

NASA Astrophysics Data System (ADS)

Ballentine, Leslie E.

2016-08-01

Quantum mechanics and probability theory share one peculiarity. Both have well established mathematical formalisms, yet both are subject to controversy about the meaning and interpretation of their basic concepts. Since probability plays a fundamental role in QM, the conceptual problems of one theory can affect the other. We first classify the interpretations of probability into three major classes: (a) inferential probability, (b) ensemble probability, and (c) propensity. Class (a) is the basis of inductive logic; (b) deals with the frequencies of events in repeatable experiments; (c) describes a form of causality that is weaker than determinism. An important, but neglected, paper by P. Humphreys demonstrated that propensity must differ mathematically, as well as conceptually, from probability, but he did not develop a theory of propensity. Such a theory is developed in this paper. Propensity theory shares many, but not all, of the axioms of probability theory. As a consequence, propensity supports the Law of Large Numbers from probability theory, but does not support Bayes theorem. Although there are particular problems within QM to which any of the classes of probability may be applied, it is argued that the intrinsic quantum probabilities (calculated from a state vector or density matrix) are most naturally interpreted as quantum propensities. This does not alter the familiar statistical interpretation of QM. But the interpretation of quantum states as representing knowledge is untenable. Examples show that a density matrix fails to represent knowledge.

Spatial correlation of the dynamic propensity of a glass-forming liquid

NASA Astrophysics Data System (ADS)

Razul, M. Shajahan G.; Matharoo, Gurpreet S.; Poole, Peter H.

2011-06-01

We present computer simulation results on the dynamic propensity (as defined by Widmer-Cooper et al 2004 Phys. Rev. Lett. 93 135701) in a Kob-Andersen binary Lennard-Jones liquid system consisting of 8788 particles. We compute the spatial correlation function for the dynamic propensity as a function of both the reduced temperature T, and the time scale on which the particle displacements are measured. For T <= 0.6, we find that non-zero correlations occur at the largest length scale accessible in our system. We also show that a cluster-size analysis of particles with extremal values of the dynamic propensity, as well as 3D visualizations, reveal spatially correlated regions that approach the size of our system as T decreases, consistently with the behavior of the spatial correlation function. Next, we define and examine the 'coordination propensity', the isoconfigurational average of the coordination number of the minority B particles around the majority A particles. We show that a significant correlation exists between the spatial fluctuations of the dynamic and coordination propensities. In addition, we find non-zero correlations of the coordination propensity occurring at the largest length scale accessible in our system for all T in the range 0.466 < T < 1.0. We discuss the implications of these results for understanding the length scales of dynamical heterogeneity in glass-forming liquids.

Controlling the Electronic Structure of Graphene Using Surface-Adsorbate Interactions

DTIC Science & Technology

2015-07-21

after adsorption of Na the propensity of graphene bonding to Ni is much lower due to reduced overlap of atomic orbitals, which results from n- doping of...subse- quent intercalation of the Na underneath graphene. The ability to partially decouple graphene from a Ni substrate via n- doping (with or without...interactions with the substrate or adsorbates, which can modify the energy of the Dirac cone through doping , or cause a band gap to open at the K

The switch to refillable bottled water in Indonesia: a serious health risk.

PubMed

Komarulzaman, Ahmad; de Jong, Eelke; Smits, Jeroen

2017-10-01

In recent years, the consumption of refillable bottled water has increased considerably in emerging countries. However, the quality of this water is often questionable, as authorities lack the capacity to properly check refilling depots. Given that refillable bottled water not only replaces unimproved water sources, but also better-quality sources, like piped and branded bottled water, its increasing use poses a major health risk. We investigate the motives behind the decision to switch to refillable bottled water in Indonesia. Findings indicate that this switch is driven by lifestyle motives, as well as by cost and availability considerations. It is mostly the young affluent households who switch from piped and 'other' sources to refillable bottled water. In rural areas, the tendency to make this switch is negatively affected by availability problems and the higher price of refillable bottled water. Availability and cost also influence the switch from branded bottled to refillable bottled water, but here it is the poorer households who have a higher propensity to switch. Further exploration of the lifestyle motive and affordability issues, as well as better monitoring of the refilling depots, are needed to improve the quality of drinking water in Indonesia and other emerging countries.

Gender Differences in Teens' Digital Propensity and Perceptions and Preferences with Regard to Digital and Printed Text

ERIC Educational Resources Information Center

Seok, Soonhwa; DaCosta, Boaventura

2017-01-01

Gender differences between the reading of digital and printed text were explored in this study. Predictors of digital propensity were investigated along with gender differences in the context of digital propensity and perceptions and preferences toward the reading of digital and printed text. Findings strengthened results reported in existing…

A Step-by-Step Guide to Propensity Score Matching in R

ERIC Educational Resources Information Center

Randolph, Justus J.; Falbe, Kristina; Manuel, Austin Kureethara; Balloun, Joseph L.

2014-01-01

Propensity score matching is a statistical technique in which a treatment case is matched with one or more control cases based on each case's propensity score. This matching can help strengthen causal arguments in quasi-experimental and observational studies by reducing selection bias. In this article we concentrate on how to conduct propensity…

Rotational energy transfer of SH(X2Π, v''=0, J''=0.5-10.5) by collision with Ar: Λ-doublet resolved transition propensity.

PubMed

Tsai, Po-Yu; Lin, King-Chuen

2012-01-16

The behavior of Λ-doublet resolved rotational energy transfer (RET) by Ar collisions within the SH(X(2)Π, v''=0) state is characterized. The matrix elements of terms in the interaction potential responsible for interference effects are calculated to explain the propensity rules for collision-induced transitions within and between spin-orbit manifolds. In this manner, the physical mechanisms responsible for the F(1)-F(1), F(2)-F(2), and F(1)-F(2) transitions may be reasonably identified. As collision energy increases, the propensity for collisional population of the final e or f level is replaced by the e/f-conserving propensity. Such a change in propensity rule can be predicted in terms of energy sudden approximation at high J limit for the pure Hund's case scheme. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Balancing Score Adjusted Targeted Minimum Loss-based Estimation

PubMed Central

Lendle, Samuel David; Fireman, Bruce; van der Laan, Mark J.

2015-01-01

Adjusting for a balancing score is sufficient for bias reduction when estimating causal effects including the average treatment effect and effect among the treated. Estimators that adjust for the propensity score in a nonparametric way, such as matching on an estimate of the propensity score, can be consistent when the estimated propensity score is not consistent for the true propensity score but converges to some other balancing score. We call this property the balancing score property, and discuss a class of estimators that have this property. We introduce a targeted minimum loss-based estimator (TMLE) for a treatment-specific mean with the balancing score property that is additionally locally efficient and doubly robust. We investigate the new estimator’s performance relative to other estimators, including another TMLE, a propensity score matching estimator, an inverse probability of treatment weighted estimator, and a regression-based estimator in simulation studies. PMID:26561539

Propensity score models in observational comparative effectiveness studies: cornerstone of design or statistical afterthought?

PubMed

Robinson, John W

2012-03-01

Propensity score models are increasingly used in observational comparative effectiveness studies to reduce confounding by covariates that are associated with both a study outcome and treatment choice. Any such potentially confounding covariate will bias estimation of the effect of treatment on the outcome, unless the distribution of that covariate is well-balanced between treatment and control groups. Constructing a subsample of treated and control subjects who are matched on estimated propensity scores is a means of achieving such balance for covariates that are included in the propensity score model. If, during study design, investigators assemble a comprehensive inventory of known and suspected potentially confounding covariates, examination of how well this inventory is covered by the chosen dataset yields an assessment of the extent of bias reduction that is possible by matching on estimated propensity scores. These considerations are explored by examining the designs of three recently published comparative effectiveness studies.

On the Helix Propensity in Generalized Born Solvent Descriptions of Modeling the Dark Proteome

PubMed Central

Olson, Mark A.

2017-01-01

Intrinsically disordered proteins that populate the so-called “Dark Proteome” offer challenging benchmarks of atomistic simulation methods to accurately model conformational transitions on a multidimensional energy landscape. This work explores the application of parallel tempering with implicit solvent models as a computational framework to capture the conformational ensemble of an intrinsically disordered peptide derived from the Ebola virus protein VP35. A recent X-ray crystallographic study reported a protein-peptide interface where the VP35 peptide underwent a folding transition from a disordered form to a helix-β-turn-helix topological fold upon molecular association with the Ebola protein NP. An assessment is provided of the accuracy of two generalized Born solvent models (GBMV2 and GBSW2) using the CHARMM force field and applied with temperature-based replica exchange dynamics to calculate the disorder propensity of the peptide and its probability density of states in a continuum solvent. A further comparison is presented of applying an explicit/implicit solvent hybrid replica exchange simulation of the peptide to determine the effect of modeling water interactions at the all-atom resolution. PMID:28197405

On the Helix Propensity in Generalized Born Solvent Descriptions of Modeling the Dark Proteome.

PubMed

Olson, Mark A

2017-01-01

Intrinsically disordered proteins that populate the so-called "Dark Proteome" offer challenging benchmarks of atomistic simulation methods to accurately model conformational transitions on a multidimensional energy landscape. This work explores the application of parallel tempering with implicit solvent models as a computational framework to capture the conformational ensemble of an intrinsically disordered peptide derived from the Ebola virus protein VP35. A recent X-ray crystallographic study reported a protein-peptide interface where the VP35 peptide underwent a folding transition from a disordered form to a helix-β-turn-helix topological fold upon molecular association with the Ebola protein NP. An assessment is provided of the accuracy of two generalized Born solvent models (GBMV2 and GBSW2) using the CHARMM force field and applied with temperature-based replica exchange dynamics to calculate the disorder propensity of the peptide and its probability density of states in a continuum solvent. A further comparison is presented of applying an explicit/implicit solvent hybrid replica exchange simulation of the peptide to determine the effect of modeling water interactions at the all-atom resolution.

Mini rainfall simulation for assessing soil erodibility

NASA Astrophysics Data System (ADS)

Peters, Piet; Palese, Dina; Baartman, Jantiene

2016-04-01

The mini rainfall simulator is a small portable rainfall simulator to determine erosion and water infiltration characteristics of soils. The advantages of the mini rainfall simulator are that it is suitable for soil conservation surveys and light and easy to handle in the field. Practical experience over the last decade has shown that the used 'standard' shower is a reliable method to assess differences in erodibility due to soil type and/or land use. The mini rainfall simulator was used recently in a study on soil erosion in olive groves (Ferrandina-Italy). The propensity to erosion of a steep rain-fed olive grove (mean slope ~10%) with a sandy loam soil was evaluated by measuring runoff and sediment load under extreme rain events. Two types of soil management were compared: spontaneous grass as a ground cover (GC) and tillage (1 day (T1) and 10 days after tillage (T2)). Results indicate that groundcover reduced surface runoff to approximately one-third and soil-losses to zero compared with T1. The runoff between the two tilled plots was similar, although runoff on T1 plots increased steadily over time whereas runoff on T2 plots remained stable.

Microbial Mercury Cycling in Sediments of the San Francisco Bay-Delta

USGS Publications Warehouse

Marvin-DiPasquale, M.; Agee, J.L.

2003-01-01

Microbial mercury (Hg) methylation and methylmercury (MeHg) degradation processes were examined using radiolabled model Hg compounds in San Francisco Bay-Delta surface sediments during three seasonal periods: late winter, spring, and fall. Strong seasonal and spatial differences were evident for both processes. MeHg production rates were positively correlated with microbial sulfate reduction rates during late winter only. MeHg production potential was also greatest during this period and decreased during spring and fall. This temporal trend was related both to an increase in gross MeHg degradation, driven by increasing temperature, and to a build-up in pore water sulfide and solid phase reduced sulfur driven by increased sulfate reduction during the warmer seasons. MeHg production decreased sharply with depth at two of three sites, both of which exhibited a corresponding increase in reduced sulfur compounds with depth. One site that was comparatively oxidized and alkaline exhibited little propensity for net MeHg production. These results support the hypothesis that net MeHg production is greatest when and where gross MeHg degradation rates are low and dissolved and solid phase reduced sulfur concentrations are low.

Microbial mercury cycling in sediments of the San Francisco Bay-Delta

USGS Publications Warehouse

Marvin-DiPasquale, Mark; Agee, Jennifer L.

2003-01-01

Microbial mercury (Hg) methylation and methylmercury (MeHg) degradation processes were examined using radiolabled model Hg compounds in San Francisco Bay-Delta surface sediments during three seasonal periods: late winter, spring, and fall. Strong seasonal and spatial differences were evident for both processes. MeHg production rates were positively correlated with microbial sulfate reduction rates during late winter only. MeHg production potential was also greatest during this period and decreased during spring and fall. This temporal trend was related both to an increase in gross MeHg degradation, driven by increasing temperature, and to a build-up in pore water sulfide and solid phase reduced sulfur driven by increased sulfate reduction during the warmer seasons. MeHg production decreased sharply with depth at two of three sites, both of which exhibited a corresponding increase in reduced sulfur compounds with depth. One site that was comparatively oxidized and alkaline exhibited little propensity for net MeHg production. These results support the hypothesis that net MeHg production is greatest when and where gross MeHg degradation rates are low and dissolved and solid phase reduced sulfur concentrations are low.

The excitation of OH by H2 revisited - I: fine-structure resolved rate coefficients

NASA Astrophysics Data System (ADS)

Kłos, J.; Ma, Q.; Dagdigian, P. J.; Alexander, M. H.; Faure, A.; Lique, F.

2017-11-01

Observations of OH in molecular clouds provide crucial constraints on both the physical conditions and the oxygen and water chemistry in these clouds. Accurate modelling of the OH emission spectra requires the calculation of rate coefficients for excitation of OH by collisions with the most abundant collisional partner in the molecular clouds, namely the H2 molecule. We report here theoretical calculations for the fine-structure excitation of OH by H2 (both para- and ortho-H2) using a recently developed highly accurate potential energy surface. Full quantum close coupling rate coefficients are provided for temperatures ranging from 10 to 150 K. Propensity rules are discussed and the new OH-H2 rate coefficients are compared to the earlier values that are currently used in astrophysical modelling. Significant differences were found: the new rate coefficients are significantly larger. As a first application, we simulate the excitation of OH in typical cold molecular clouds and star-forming regions. The new rate coefficients predict substantially larger line intensities. As a consequence, OH abundances derived from observations will be reduced from the values predicted by the earlier rate coefficients.

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

Jiang, Zhuoling; Wang, Hao; Sanvito, Stefano

Inelastic electron tunneling spectroscopy (IETS) of a single hydrogen atom on the Cu(100) surface in a scanning tunneling microscopy (STM) configuration has been investigated by employing the non-equilibrium Green’s function formalism combined with density functional theory. The electron-vibration interaction is treated at the level of lowest order expansion. Our calculations show that the single peak observed in the previous STM-IETS experiments is dominated by the perpendicular mode of the adsorbed H atom, while the parallel one only makes a negligible contribution even when the STM tip is laterally displaced from the top position of the H atom. This propensity ofmore » the IETS is deeply rooted in the symmetry of the vibrational modes and the characteristics of the conduction channel of the Cu-H-Cu tunneling junction, which is mainly composed of the 4s and 4p{sub z} atomic orbitals of the Cu apex atom and the 1s orbital of the adsorbed H atom. These findings are helpful for deepening our understanding of the propensity rules for IETS and promoting IETS as a more popular spectroscopic tool for molecular devices.« less

Rotational cross sections and rate coefficients of aluminium monoxide AlO(X2Σ+) induced by its collision with He(1 S) at low temperature

NASA Astrophysics Data System (ADS)

Tchakoua, Théophile; Nkot Nkot, Pierre René; Fifen, Jean Jules; Nsangou, Mama; Motapon, Ousmanou

2018-06-01

We present the first potential energy surface (PES) for the AlO(X2Σ+)-He(1 S) van der Waals complex. This PES has been calculated at the RCCSD(T) level of theory. The mixed Gaussian/Exponential Extrapolation Scheme of complete basis set [CBS(D,T,Q)] was employed. The PES was fitted using global analytical method. This fitted PES was used subsequently in the close-coupling approach for the computation of the state-to-state collisional excitation cross sections of the fine-structure levels of the AlO-He complex. Collision energies were taken up to 2500 cm-1 and they yield after thermal averaging, state-to-state rate coefficients up to 300 K. The propensity rules between the lowest fine-structure levels were studied. These rules show, on one hand, a strong propensity in favour of odd ΔN transitions, and on the other hand, that cross sections and collisional rate coefficients for Δj = ΔN transitions are larger than those for Δj ≠ ΔN transitions.

Protists from a sewage‐contaminated aquifer on cape cod, Massachusetts

USGS Publications Warehouse

Novarino, Gianfranco; Warren, Alan; Kinner, Nancy E.; Harvey, Ronald W.

1994-01-01

Several species of flagellates (genera Bodo, Cercomonas, Cryptaulax, Cyathomonas, Goniomonas, Spumella) have been identified in cultures from a plume of organic contamination (treated sewage effluent) within an aquifer on Cape Cod, Massachusetts. Amoebae and numerous unidentifiable 2‐ to 3‐μm flagellates have also been observed. As a rule, flagellates were associated with solid surfaces, or were capable of temporary surface attachment, corroborating earlier observations from in situ and column transport experiments suggesting that protists in the Massachusetts aquifer have a high propensity for association with sediment grain surfaces. Based on the fact that cultures from the uncontaminated part of the aquifer yielded only a few species of protists, it is hypothesized that the greater abundance and variety of food sources in the contaminant plume is capable of supporting a greater number of protistan species.

Identifying Baseline Covariates for Use in Propensity Scores: A Novel Approach Illustrated for a Nonrandomized Study of Recovery High Schools

ERIC Educational Resources Information Center

Tanner-Smith, Emily E.; Lipsey, Mark W.

2014-01-01

There are many situations where random assignment of participants to treatment and comparison conditions may be unethical or impractical. This article provides an overview of propensity score techniques that can be used for estimating treatment effects in nonrandomized quasi-experimental studies. After reviewing the logic of propensity score…

Propensity-score matching in economic analyses: comparison with regression models, instrumental variables, residual inclusion, differences-in-differences, and decomposition methods.

PubMed

Crown, William H

2014-02-01

This paper examines the use of propensity score matching in economic analyses of observational data. Several excellent papers have previously reviewed practical aspects of propensity score estimation and other aspects of the propensity score literature. The purpose of this paper is to compare the conceptual foundation of propensity score models with alternative estimators of treatment effects. References are provided to empirical comparisons among methods that have appeared in the literature. These comparisons are available for a subset of the methods considered in this paper. However, in some cases, no pairwise comparisons of particular methods are yet available, and there are no examples of comparisons across all of the methods surveyed here. Irrespective of the availability of empirical comparisons, the goal of this paper is to provide some intuition about the relative merits of alternative estimators in health economic evaluations where nonlinearity, sample size, availability of pre/post data, heterogeneity, and missing variables can have important implications for choice of methodology. Also considered is the potential combination of propensity score matching with alternative methods such as differences-in-differences and decomposition methods that have not yet appeared in the empirical literature.

Fatigue Damage Mechanisms in Advanced Hybrid Titanium Composite Laminates

NASA Technical Reports Server (NTRS)

Johnson, W. Steven; Rhymer, Donald W.; St.Clair, Terry L. (Technical Monitor)

2000-01-01

Hybrid Titanium Composite Laminates (HTCL) are a type of hybrid composite laminate with promise for high-speed aerospace applications, specifically designed for improved damage tolerance and strength at high-temperature (350 F, 177 C). However, in previous testing, HTCL demonstrated a propensity to excessive delamination at the titanium/PMC interface following titanium cracking. An advanced HTCL has been constructed with an emphasis on strengthening this interface, combining a PETI-5/IM7 PMC with Ti-15-3 foils prepared with an alkaline-perborate surface treatment. This paper discusses how the fatigue capabilities of the "advanced" HTCL compare to the first generation HTCL which was not modified for interface optimization, in both tension-tension (R = 0.1) and tension-compression (R=-0.2). The advanced HTCL under did not demonstrate a significant improvement in fatigue life, in either tension-tension or tension-compression loading. However, the advanced HTCL proved much more damage tolerant. The R = 0.1 tests revealed the advanced HTCL to increase the fatigue life following initial titanium ply damage up to 10X that of the initial HTCL at certain stress levels. The damage progression following the initial ply damage demonstrated the effect of the strengthened PMC/titanium interface. Acetate film replication of the advanced HTCL edges showed a propensity for some fibers in the adjacent PMC layers to fail at the point of titanium crack formation, suppressing delamination at the Ti/PMC interface. The inspection of failure surfaces validated these findings, revealing PMC fibers bonded to the majority of the titanium surfaces. Tension compression fatigue (R = -0.2) demonstrated the same trends in cycles between initial damage and failure, damage progression, and failure surfaces. Moreover, in possessing a higher resistance to delamination, the advanced HTCL did not exhibit buckling following initial titanium ply cracking under compression unlike the initial HTCL.

Climate Change and Water Security in South Africa; Assessing Conflict and Coping Strategies in KwaZulu-Natal

NASA Astrophysics Data System (ADS)

Hosea, P. O.

2017-12-01

The focus on the security implication of climate change was intensified after the 2007 United Nations Security Council debate on climate change as a threat multiplier. In the light of this, Africa is identified as the continent highly vulnerable to climate change impacts due to its high dependence on climate sensitive economy, high poverty prevalence rate, weak institutional coping capacity as well as poor social infrastructure. In the past decades, the peculiarity of South Africa vis-à-vis climate change vulnerability, especially water scarcity, has become an issue of political and economic concern. The country is water stressed due to its arid and semi-arid conditions. In light of this, the Council for Scientific and Industrial Research (CSIR) (2010) assert that while global temperature increased by 0.80C over the last century, the surface temperature around the Southern Africa region increased by 2.00C over the same period. This connotes that climate change and its impact is inevitable for the region. This will further exacerbate the already stress water resources within South Africa. Owing to Cilliers (2009) and the Council on Foreign Relations (2016) argument that most conflict in Africa are largely driven by resource competition which are masqueraded as issues based on politics, religion or ethnicity, this study investigates the propensity of conflict dynamics in relation to climate change and water security. Using eco-violence theory as a theoretical framework and on the premises of human security, the study assess the security implications triggered by the impact of climate change on water security of rural communities in uMkhanyakude District Municipality, KwaZulu-Natal, South Africa. It focused on the extent to which this might trigger conflict as a coping mechanism among rural dwellers to water insecurity in order to inform policy options. Data for the were sourced using a mixed method paradigm where 385 survey questionnaire were distributed using simple random sampling method, 28 in-depth interview using specific sampling as well as 8 focus group discussion. The data generated were analyzed using descriptive statistic with SPSS, as well as thematic content analysis for the quantitative and qualitative data respectively.

Density-functional theory study of the initial oxygen incorporation in Pd(111)

NASA Astrophysics Data System (ADS)

Todorova, Mira; Reuter, Karsten; Scheffler, Matthias

2005-05-01

Pd(111) has recently been shown to exhibit a propensity to form a subnanometer thin surface oxide film already well before a full monolayer coverage of adsorbed O atoms is reached on the surface. Aiming at an atomic-scale understanding of this finding, we study the initial oxygen incorporation into the Pd(111) surface using density-functional theory. We find that oxygen incorporation into the sub-surface region starts at essentially the same coverage as formation of the surface oxide. This implies that the role of sub-surface oxygen should be considered as that of a metastable precursor in the oxidation process of the surface. The mechanisms found to play a role towards the ensuing stabilization of an ordered oxidic structure with a mixed on-surface/sub-surface site occupation follow a clear trend over the late 4d transition metal series, as seen by comparing our data to previously published studies concerned with oxide formation at the basal surface of Ru, Rh, and Ag. The formation of a linearly aligned O-TM-O trilayered structure (TM=Ru,Rh,Pd,Ag) , together with an efficient coupling to the underlying substrate seem to be key ingredients in this respect.

Primer on statistical interpretation or methods report card on propensity-score matching in the cardiology literature from 2004 to 2006: a systematic review.

PubMed

Austin, Peter C

2008-09-01

Propensity-score matching is frequently used in the cardiology literature. Recent systematic reviews have found that this method is, in general, poorly implemented in the medical literature. The study objective was to examine the quality of the implementation of propensity-score matching in the general cardiology literature. A total of 44 articles published in the American Heart Journal, the American Journal of Cardiology, Circulation, the European Heart Journal, Heart, the International Journal of Cardiology, and the Journal of the American College of Cardiology between January 1, 2004, and December 31, 2006, were examined. Twenty of the 44 studies did not provide adequate information on how the propensity-score-matched pairs were formed. Fourteen studies did not report whether matching on the propensity score balanced baseline characteristics between treated and untreated subjects in the matched sample. Only 4 studies explicitly used statistical methods appropriate for matched studies to compare baseline characteristics between treated and untreated subjects. Only 11 (25%) of the 44 studies explicitly used statistical methods appropriate for the analysis of matched data when estimating the effect of treatment on the outcomes. Only 2 studies described the matching method used, assessed balance in baseline covariates by appropriate methods, and used appropriate statistical methods to estimate the treatment effect and its significance. Application of propensity-score matching was poor in the cardiology literature. Suggestions for improving the reporting and analysis of studies that use propensity-score matching are provided.

The pH-dependent assembly of Chaplin E from Streptomyces coelicolor.

PubMed

Dokouhaki, Mina; Hung, Andrew; Day, Li; Gras, Sally L

2017-05-01

Chaplin E, is one of five self-assembling peptides secreted by Streptomyces coelicolor that assist aerial growth by lowering the surface tension of water. Although the surface activity of a mixture of chaplin peptides has observed to depend on pH, it is unclear how the solvent environment (i.e. pH) influences the structure, assembly and subsequent functionality of these individual peptides. In this study, the conformation and fibril forming propensity of the Chaplin E peptide was assessed as a function of pH using a combination of experimental measurements and molecular dynamics simulations. At an acidic pH of 3.0, Chaplin E retained a random coil structure, whereas at the isoelectric point of 6.7 or a basic pH of 10.0, Chaplin E rapidly formed amyloid fibrils rich in β-sheet structure with high efficiency (>93%). Molecular dynamics simulations indicate the persistence of greater α-helical content at the N-terminus at high pH; this is likely partly due to the lack of electrostatic repulsion between residues His6 and Lys10. Since fibril formation was observed at high but not at low pH, we propose that the presence of an N-terminal α-helix in the monomeric form of Chaplin E is required for aggregation and conversion to β-amyloid fibrils. The pH sensitivity of Chaplin E peptide structure provides a route to control peptide assembly and may be important for the physiological function of this peptide, as a surface active agent in the transition from vegetative to aerial growth and could assist Streptomyces coelicolor in response to environmental fluctuations in pH. Copyright © 2017 Elsevier Inc. All rights reserved.

Prediction and analysis of protein solubility using a novel scoring card method with dipeptide composition

PubMed Central

2012-01-01

Background Existing methods for predicting protein solubility on overexpression in Escherichia coli advance performance by using ensemble classifiers such as two-stage support vector machine (SVM) based classifiers and a number of feature types such as physicochemical properties, amino acid and dipeptide composition, accompanied with feature selection. It is desirable to develop a simple and easily interpretable method for predicting protein solubility, compared to existing complex SVM-based methods. Results This study proposes a novel scoring card method (SCM) by using dipeptide composition only to estimate solubility scores of sequences for predicting protein solubility. SCM calculates the propensities of 400 individual dipeptides to be soluble using statistic discrimination between soluble and insoluble proteins of a training data set. Consequently, the propensity scores of all dipeptides are further optimized using an intelligent genetic algorithm. The solubility score of a sequence is determined by the weighted sum of all propensity scores and dipeptide composition. To evaluate SCM by performance comparisons, four data sets with different sizes and variation degrees of experimental conditions were used. The results show that the simple method SCM with interpretable propensities of dipeptides has promising performance, compared with existing SVM-based ensemble methods with a number of feature types. Furthermore, the propensities of dipeptides and solubility scores of sequences can provide insights to protein solubility. For example, the analysis of dipeptide scores shows high propensity of α-helix structure and thermophilic proteins to be soluble. Conclusions The propensities of individual dipeptides to be soluble are varied for proteins under altered experimental conditions. For accurately predicting protein solubility using SCM, it is better to customize the score card of dipeptide propensities by using a training data set under the same specified experimental conditions. The proposed method SCM with solubility scores and dipeptide propensities can be easily applied to the protein function prediction problems that dipeptide composition features play an important role. Availability The used datasets, source codes of SCM, and supplementary files are available at http://iclab.life.nctu.edu.tw/SCM/. PMID:23282103

HRSSA - Efficient hybrid stochastic simulation for spatially homogeneous biochemical reaction networks

NASA Astrophysics Data System (ADS)

Marchetti, Luca; Priami, Corrado; Thanh, Vo Hong

2016-07-01

This paper introduces HRSSA (Hybrid Rejection-based Stochastic Simulation Algorithm), a new efficient hybrid stochastic simulation algorithm for spatially homogeneous biochemical reaction networks. HRSSA is built on top of RSSA, an exact stochastic simulation algorithm which relies on propensity bounds to select next reaction firings and to reduce the average number of reaction propensity updates needed during the simulation. HRSSA exploits the computational advantage of propensity bounds to manage time-varying transition propensities and to apply dynamic partitioning of reactions, which constitute the two most significant bottlenecks of hybrid simulation. A comprehensive set of simulation benchmarks is provided for evaluating performance and accuracy of HRSSA against other state of the art algorithms.

Characterization of Aggregation Propensity of a Human Fc-Fusion Protein Therapeutic by Hydrogen/Deuterium Exchange Mass Spectrometry

NASA Astrophysics Data System (ADS)

Huang, Richard Y.-C.; Iacob, Roxana E.; Krystek, Stanley R.; Jin, Mi; Wei, Hui; Tao, Li; Das, Tapan K.; Tymiak, Adrienne A.; Engen, John R.; Chen, Guodong

2017-05-01

Aggregation of protein therapeutics has long been a concern across different stages of manufacturing processes in the biopharmaceutical industry. It is often indicative of aberrant protein therapeutic higher-order structure. In this study, the aggregation propensity of a human Fc-fusion protein therapeutic was characterized. Hydrogen/deuterium exchange mass spectrometry (HDX-MS) was applied to examine the conformational dynamics of dimers collected from a bioreactor. HDX-MS data combined with spatial aggregation propensity calculations revealed a potential aggregation interface in the Fc domain. This study provides a general strategy for the characterization of the aggregation propensity of Fc-fusion proteins at the molecular level.

Crystal plasticity investigation of the microstructural factors influencing dislocation channeling in a model irradiated bcc material

DOE PAGES

Patra, Anirban; McDowell, David L.

2016-03-25

We use a continuum crystal plasticity framework to study the effect of microstructure and mesoscopic factors on dislocation channeling and flow localization in an irradiated model bcc alloy. For simulated dislocation channeling characteristics we correlate the dislocation and defect densities in the substructure, local Schmid factor, and stress triaxiality, in terms of their temporal and spatial evolution. A metric is introduced to assess the propensity for localization and is correlated to the grain-level Schmid factor. We also found that localization generally takes place in grains with a local Schmid factor in the range 0.42 or higher. Surface slip step heightsmore » are computed at free surfaces and compared to relevant experiments.« less

The association between the availability of sugar-sweetened beverage in school vending machines and its consumption among adolescents in California: a propensity score matching approach.

PubMed

Shi, Lu

2010-01-01

There is controversy over to what degree banning sugar-sweetened beverage (SSB) sales at schools could decrease the SSB intake. This paper uses the adolescent sample of 2005 California Health Interview Survey to estimate the association between the availability of SSB from school vending machines and the amount of SSB consumption. Propensity score stratification and kernel-based propensity score matching are used to address the selection bias issue in cross-sectional data. Propensity score stratification shows that adolescents who had access to SSB through their school vending machines consumed 0.170 more drinks of SSB than those who did not (P < .05). Kernel-based propensity score matching shows the SSB consumption difference to be 0.158 on the prior day (P < .05). This paper strengthens the evidence for the association between SSB availability via school vending machines and the actual SSB consumption, while future studies are needed to explore changes in other beverages after SSB becomes less available.

Using propensity scores to estimate the effects of insecticides on stream invertebrates from observational data

USGS Publications Warehouse

Lester L. Yuan,; Amina I. Pollard,; Carlisle, Daren M.

2009-01-01

Analyses of observational data can provide insights into relationships between environmental conditions and biological responses across a broader range of natural conditions than experimental studies, potentially complementing insights gained from experiments. However, observational data must be analyzed carefully to minimize the likelihood that confounding variables bias observed relationships. Propensity scores provide a robust approach for controlling for the effects of measured confounding variables when analyzing observational data. Here, we use propensity scores to estimate changes in mean invertebrate taxon richness in streams that have experienced insecticide concentrations that exceed aquatic life use benchmark concentrations. A simple comparison of richness in sites exposed to elevated insecticides with those that were not exposed suggests that exposed sites had on average 6.8 fewer taxa compared to unexposed sites. The presence of potential confounding variables makes it difficult to assert a causal relationship from this simple comparison. After controlling for confounding factors using propensity scores, the difference in richness between exposed and unexposed sites was reduced to 4.1 taxa, a difference that was still statistically significant. Because the propensity score analysis controlled for the effects of a wide variety of possible confounding variables, we infer that the change in richness observed in the propensity score analysis was likely caused by insecticide exposure.

Using propensity scores to estimate the effects of insecticides on stream invertebrates from observational data

USGS Publications Warehouse

Yuan, L.L.; Pollard, A.I.; Carlisle, D.M.

2009-01-01

Analyses of observational data can provide insights into relationships between environmental conditions and biological responses across a broader range of natural conditions than experimental studies, potentially complementing insights gained from experiments. However, observational data must be analyzed carefully to minimize the likelihood that confounding variables bias observed relationships. Propensity scores provide a robust approach for controlling for the effects of measured confounding variables when analyzing observational data. Here, we use propensity scores to estimate changes in mean invertebrate taxon richness in streams that have experienced insecticide concentrations that exceed aquatic life use benchmark concentrations. A simple comparison of richness in sites exposed to elevated insecticides with those that were not exposed suggests that exposed sites had on average 6.8 fewer taxa compared to unexposed sites. The presence of potential confounding variables makes it difficult to assert a causal relationship from this simple comparison. After controlling for confounding factors using propensity scores, the difference in richness between exposed and unexposed sites was reduced to 4.1 taxa, a difference that was still statistically significant. Because the propensity score analysis controlled for the effects of a wide variety of possible confounding variables, we infer that the change in richness observed in the propensity score analysis was likely caused by insecticide exposure. ?? 2009 SETAC.

Estimating the Effectiveness of Health-Risk Communications with Propensity-Score Matching: Application to Arsenic Groundwater Contamination in Four US Locations

PubMed Central

Leidner, Andrew J.

2014-01-01

This paper provides a demonstration of propensity-score matching estimation methods to evaluate the effectiveness of health-risk communication efforts. This study develops a two-stage regression model to investigate household and respondent characteristics as they contribute to aversion behavior to reduce exposure to arsenic-contaminated groundwater. The aversion activity under study is a household-level point-of-use filtration device. Since the acquisition of arsenic contamination information and the engagement in an aversion activity may be codetermined, a two-stage propensity-score model is developed. In the first stage, the propensity for households to acquire arsenic contamination information is estimated. Then, the propensity scores are used to weight observations in a probit regression on the decision to avert the arsenic-related health risk. Of four potential sources of information, utility, media, friend, or others, information received from a friend appears to be the source of information most associated with aversion behavior. Other statistically significant covariates in the household's decision to avert contamination include reported household income, the presence of children in household, and region-level indicator variables. These findings are primarily illustrative and demonstrate the usefulness of propensity-score methods to estimate health-risk communication effectiveness. They may also be suggestive of areas for future research. PMID:25349622

Stratification for the propensity score compared with linear regression techniques to assess the effect of treatment or exposure.

PubMed

Senn, Stephen; Graf, Erika; Caputo, Angelika

2007-12-30

Stratifying and matching by the propensity score are increasingly popular approaches to deal with confounding in medical studies investigating effects of a treatment or exposure. A more traditional alternative technique is the direct adjustment for confounding in regression models. This paper discusses fundamental differences between the two approaches, with a focus on linear regression and propensity score stratification, and identifies points to be considered for an adequate comparison. The treatment estimators are examined for unbiasedness and efficiency. This is illustrated in an application to real data and supplemented by an investigation on properties of the estimators for a range of underlying linear models. We demonstrate that in specific circumstances the propensity score estimator is identical to the effect estimated from a full linear model, even if it is built on coarser covariate strata than the linear model. As a consequence the coarsening property of the propensity score-adjustment for a one-dimensional confounder instead of a high-dimensional covariate-may be viewed as a way to implement a pre-specified, richly parametrized linear model. We conclude that the propensity score estimator inherits the potential for overfitting and that care should be taken to restrict covariates to those relevant for outcome. Copyright (c) 2007 John Wiley & Sons, Ltd.

Propensity-score matching in the cardiovascular surgery literature from 2004 to 2006: a systematic review and suggestions for improvement.

PubMed

Austin, Peter C

2007-11-01

I conducted a systematic review of the use of propensity score matching in the cardiovascular surgery literature. I examined the adequacy of reporting and whether appropriate statistical methods were used. I examined 60 articles published in the Annals of Thoracic Surgery, European Journal of Cardio-thoracic Surgery, Journal of Cardiovascular Surgery, and the Journal of Thoracic and Cardiovascular Surgery between January 1, 2004, and December 31, 2006. Thirty-one of the 60 studies did not provide adequate information on how the propensity score-matched pairs were formed. Eleven (18%) of studies did not report on whether matching on the propensity score balanced baseline characteristics between treated and untreated subjects in the matched sample. No studies used appropriate methods to compare baseline characteristics between treated and untreated subjects in the propensity score-matched sample. Eight (13%) of the 60 studies explicitly used statistical methods appropriate for the analysis of matched data when estimating the effect of treatment on the outcomes. Two studies used appropriate methods for some outcomes, but not for all outcomes. Thirty-nine (65%) studies explicitly used statistical methods that were inappropriate for matched-pairs data when estimating the effect of treatment on outcomes. Eleven studies did not report the statistical tests that were used to assess the statistical significance of the treatment effect. Analysis of propensity score-matched samples tended to be poor in the cardiovascular surgery literature. Most statistical analyses ignored the matched nature of the sample. I provide suggestions for improving the reporting and analysis of studies that use propensity score matching.

Perceived fairness of pay among people with and without disabilities: a propensity score matched analysis of working Australians.

PubMed

Milner, Allison; Aitken, Zoe; Krnjacki, Lauren; Bentley, Rebecca; Blakely, Tony; LaMontagne, Anthony D; Kavanagh, Anne M

2015-09-01

Equity and fairness at work are associated with a range of organizational and health outcomes. Past research suggests that workers with disabilities experience inequity in the workplace. It is difficult to conclude whether the presence of disability is the reason for perceived unfair treatment due to the possible confounding of effect estimates by other demographic or socioeconomic factors. The data source was the Household, Income, and Labor Dynamics in Australia (HILDA) survey (2001-2012). Propensity for disability was calculated from logistic models including gender, age, education, country of birth, and father's occupational skill level as predictors. We then used nearest neighbor (on propensity score) matched analysis to match workers with disabilities to workers without disability. Results suggest that disability is independently associated with lower fairness of pay after controlling for confounding factors in the propensity score matched analysis; although results do suggest less than half a standard deviation difference, indicating small effects. Similar results were apparent in standard multivariable regression models and alternative propensity score analyses (stratification, covariate adjustment using the propensity score, and inverse probability of treatment weighting). Whilst neither multivariable regression nor propensity scores adjust for unmeasured confounding, and there remains the potential for other biases, similar results for the two methodological approaches to confounder adjustment provide some confidence of an independent association of disability with perceived unfairness of pay. Based on this, we suggest that the disparity in the perceived fairness of pay between people with and without disabilities may be explained by worse treatment of people with disabilities in the workplace.

Assessing the performance of the generalized propensity score for estimating the effect of quantitative or continuous exposures on binary outcomes

PubMed Central

2018-01-01

Propensity score methods are increasingly being used to estimate the effects of treatments and exposures when using observational data. The propensity score was initially developed for use with binary exposures. The generalized propensity score (GPS) is an extension of the propensity score for use with quantitative or continuous exposures (eg, dose or quantity of medication, income, or years of education). We used Monte Carlo simulations to examine the performance of different methods of using the GPS to estimate the effect of continuous exposures on binary outcomes. We examined covariate adjustment using the GPS and weighting using weights based on the inverse of the GPS. We examined both the use of ordinary least squares to estimate the propensity function and the use of the covariate balancing propensity score algorithm. The use of methods based on the GPS was compared with the use of G‐computation. All methods resulted in essentially unbiased estimation of the population dose‐response function. However, GPS‐based weighting tended to result in estimates that displayed greater variability and had higher mean squared error when the magnitude of confounding was strong. Of the methods based on the GPS, covariate adjustment using the GPS tended to result in estimates with lower variability and mean squared error when the magnitude of confounding was strong. We illustrate the application of these methods by estimating the effect of average neighborhood income on the probability of death within 1 year of hospitalization for an acute myocardial infarction. PMID:29508424

Assessing the performance of the generalized propensity score for estimating the effect of quantitative or continuous exposures on binary outcomes.

PubMed

Austin, Peter C

2018-05-20

Propensity score methods are increasingly being used to estimate the effects of treatments and exposures when using observational data. The propensity score was initially developed for use with binary exposures. The generalized propensity score (GPS) is an extension of the propensity score for use with quantitative or continuous exposures (eg, dose or quantity of medication, income, or years of education). We used Monte Carlo simulations to examine the performance of different methods of using the GPS to estimate the effect of continuous exposures on binary outcomes. We examined covariate adjustment using the GPS and weighting using weights based on the inverse of the GPS. We examined both the use of ordinary least squares to estimate the propensity function and the use of the covariate balancing propensity score algorithm. The use of methods based on the GPS was compared with the use of G-computation. All methods resulted in essentially unbiased estimation of the population dose-response function. However, GPS-based weighting tended to result in estimates that displayed greater variability and had higher mean squared error when the magnitude of confounding was strong. Of the methods based on the GPS, covariate adjustment using the GPS tended to result in estimates with lower variability and mean squared error when the magnitude of confounding was strong. We illustrate the application of these methods by estimating the effect of average neighborhood income on the probability of death within 1 year of hospitalization for an acute myocardial infarction. © 2018 The Authors. Statistics in Medicine published by John Wiley & Sons Ltd.

Stability and Change in Risk-Taking Propensity Across the Adult Lifespan

PubMed Central

Josef, Anika K.; Richter, David; Samanez-Larkin, Gregory R.; Wagner, Gert G.; Hertwig, Ralph; Mata, Rui

2016-01-01

Can risk-taking propensity be thought of as a trait that captures individual differences across domains, measures, and time? Studying stability in risk-taking propensities across the lifespan can help to answer such questions by uncovering parallel, or divergent, trajectories across domains and measures. We contribute to this effort by using data from respondents aged 18 to 85 in the German Socio-Economic Panel Study (SOEP) and by examining (1) differential stability, (2) mean-level differences, and (3) individual-level changes in self-reported general (N = 44,076) and domain-specific (N =11,903) risk-taking propensities across adulthood. In addition, we investigate (4) the correspondence between cross-sectional trajectories of self-report and behavioral measures of social (trust game; N = 646) and nonsocial (monetary gamble; N = 433) risk taking. The results suggest that risk-taking propensity can be understood as a trait with moderate stability. Results show reliable mean-level differences across the lifespan, with risk-taking propensities typically decreasing with age, although significant variation emerges across domains and individuals. Interestingly, the mean-level trajectory for behavioral measures of social and nonsocial risk taking was similar to those obtained from self-reported risk, despite small correlations between task behavior and self-reports. Individual-level analyses suggest a link between changes in risk-taking propensities both across domains and in relation to changes in some of the Big Five personality traits. Overall, these results raise important questions concerning the role of common processes or events that shape the lifespan development of risk-taking across domains as well as other major personality facets. PMID:26820061

The performance of different propensity score methods for estimating absolute effects of treatments on survival outcomes: A simulation study.

PubMed

Austin, Peter C; Schuster, Tibor

2016-10-01

Observational studies are increasingly being used to estimate the effect of treatments, interventions and exposures on outcomes that can occur over time. Historically, the hazard ratio, which is a relative measure of effect, has been reported. However, medical decision making is best informed when both relative and absolute measures of effect are reported. When outcomes are time-to-event in nature, the effect of treatment can also be quantified as the change in mean or median survival time due to treatment and the absolute reduction in the probability of the occurrence of an event within a specified duration of follow-up. We describe how three different propensity score methods, propensity score matching, stratification on the propensity score and inverse probability of treatment weighting using the propensity score, can be used to estimate absolute measures of treatment effect on survival outcomes. These methods are all based on estimating marginal survival functions under treatment and lack of treatment. We then conducted an extensive series of Monte Carlo simulations to compare the relative performance of these methods for estimating the absolute effects of treatment on survival outcomes. We found that stratification on the propensity score resulted in the greatest bias. Caliper matching on the propensity score and a method based on earlier work by Cole and Hernán tended to have the best performance for estimating absolute effects of treatment on survival outcomes. When the prevalence of treatment was less extreme, then inverse probability of treatment weighting-based methods tended to perform better than matching-based methods. © The Author(s) 2014.

Age-Related Reduction in Daytime Sleep Propensity and Nocturnal Slow Wave Sleep

PubMed Central

Dijk, Derk-Jan; Groeger, John A.; Stanley, Neil; Deacon, Stephen

2010-01-01

Objective: To investigate whether age-related and experimental reductions in SWS and sleep continuity are associated with increased daytime sleep propensity. Methods: Assessment of daytime sleep propensity under baseline conditions and following experimental disruption of SWS. Healthy young (20-30 y, n = 44), middle-aged (40-55 y, n = 35) and older (66-83 y, n = 31) men and women, completed a 2-way parallel group study. After an 8-h baseline sleep episode, subjects were randomized to 2 nights with selective SWS disruption by acoustic stimuli, or without disruption, followed by 1 recovery night. Objective and subjective sleep propensity were assessed using the Multiple Sleep Latency Test (MSLT) and the Karolinska Sleepiness Scale (KSS). Findings: During baseline sleep, SWS decreased (P < 0.001) and the number of awakenings increased (P < 0.001) across the 3 age groups. During the baseline day, MSLT values increased across the three age groups (P < 0.0001) with mean values of 8.7min (SD: 4.5), 11.7 (5.1) and 14.2 (4.1) in the young, middle-aged, and older adults, respectively. KSS values were 3.7 (1.0), 3.2 (0.9), and 3.4 (0.6) (age-group: P = 0.031). Two nights of SWS disruption led to a reduction in MSLT and increase in KSS in all 3 age groups (SWS disruption vs. control: P < 0.05 in all cases). Conclusions: Healthy aging is associated with a reduction in daytime sleep propensity, sleep continuity, and SWS. In contrast, experimental disruption of SWS leads to an increase in daytime sleep propensity. The age-related decline in SWS and reduction in daytime sleep propensity may reflect a lessening in homeostatic sleep requirement. Healthy older adults without sleep disorders can expect to be less sleepy during the daytime than young adults. Citation: Dijk DJ; Groeger JA; Stanley N; Deacon S. Age-related reduction in daytime sleep propensity and nocturnal slow wave sleep. SLEEP 2010;33(2):211-223. PMID:20175405

An evaluation of exact matching and propensity score methods as applied in a comparative effectiveness study of inhaled corticosteroids in asthma.

PubMed

Burden, Anne; Roche, Nicolas; Miglio, Cristiana; Hillyer, Elizabeth V; Postma, Dirkje S; Herings, Ron Mc; Overbeek, Jetty A; Khalid, Javaria Mona; van Eickels, Daniela; Price, David B

2017-01-01

Cohort matching and regression modeling are used in observational studies to control for confounding factors when estimating treatment effects. Our objective was to evaluate exact matching and propensity score methods by applying them in a 1-year pre-post historical database study to investigate asthma-related outcomes by treatment. We drew on longitudinal medical record data in the PHARMO database for asthma patients prescribed the treatments to be compared (ciclesonide and fine-particle inhaled corticosteroid [ICS]). Propensity score methods that we evaluated were propensity score matching (PSM) using two different algorithms, the inverse probability of treatment weighting (IPTW), covariate adjustment using the propensity score, and propensity score stratification. We defined balance, using standardized differences, as differences of <10% between cohorts. Of 4064 eligible patients, 1382 (34%) were prescribed ciclesonide and 2682 (66%) fine-particle ICS. The IPTW and propensity score-based methods retained more patients (96%-100%) than exact matching (90%); exact matching selected less severe patients. Standardized differences were >10% for four variables in the exact-matched dataset and <10% for both PSM algorithms and the weighted pseudo-dataset used in the IPTW method. With all methods, ciclesonide was associated with better 1-year asthma-related outcomes, at one-third the prescribed dose, than fine-particle ICS; results varied slightly by method, but direction and statistical significance remained the same. We found that each method has its particular strengths, and we recommend at least two methods be applied for each matched cohort study to evaluate the robustness of the findings. Balance diagnostics should be applied with all methods to check the balance of confounders between treatment cohorts. If exact matching is used, the calculation of a propensity score could be useful to identify variables that require balancing, thereby informing the choice of matching criteria together with clinical considerations.

An evaluation of exact matching and propensity score methods as applied in a comparative effectiveness study of inhaled corticosteroids in asthma

PubMed Central

Burden, Anne; Roche, Nicolas; Miglio, Cristiana; Hillyer, Elizabeth V; Postma, Dirkje S; Herings, Ron MC; Overbeek, Jetty A; Khalid, Javaria Mona; van Eickels, Daniela; Price, David B

2017-01-01

Background Cohort matching and regression modeling are used in observational studies to control for confounding factors when estimating treatment effects. Our objective was to evaluate exact matching and propensity score methods by applying them in a 1-year pre–post historical database study to investigate asthma-related outcomes by treatment. Methods We drew on longitudinal medical record data in the PHARMO database for asthma patients prescribed the treatments to be compared (ciclesonide and fine-particle inhaled corticosteroid [ICS]). Propensity score methods that we evaluated were propensity score matching (PSM) using two different algorithms, the inverse probability of treatment weighting (IPTW), covariate adjustment using the propensity score, and propensity score stratification. We defined balance, using standardized differences, as differences of <10% between cohorts. Results Of 4064 eligible patients, 1382 (34%) were prescribed ciclesonide and 2682 (66%) fine-particle ICS. The IPTW and propensity score-based methods retained more patients (96%–100%) than exact matching (90%); exact matching selected less severe patients. Standardized differences were >10% for four variables in the exact-matched dataset and <10% for both PSM algorithms and the weighted pseudo-dataset used in the IPTW method. With all methods, ciclesonide was associated with better 1-year asthma-related outcomes, at one-third the prescribed dose, than fine-particle ICS; results varied slightly by method, but direction and statistical significance remained the same. Conclusion We found that each method has its particular strengths, and we recommend at least two methods be applied for each matched cohort study to evaluate the robustness of the findings. Balance diagnostics should be applied with all methods to check the balance of confounders between treatment cohorts. If exact matching is used, the calculation of a propensity score could be useful to identify variables that require balancing, thereby informing the choice of matching criteria together with clinical considerations. PMID:28356782

Soil water management practices (terraces) helped to mitigate the 2015 drought in Ethiopia.

PubMed

Kosmowski, Frédéric

2018-05-31

While the benefits of soil water management practices relative to soil erosion have been extensively documented, evidence regarding their effect on yields is inconclusive. Following a strong El-Niño, some regions of Ethiopia experienced major droughts during the 2015/16 agricultural season. Using the propensity scores method on a nationally representative survey in Ethiopia, this study investigates the effect of two widely adopted soil water management practices - terraces and contour bunds - on yields and assesses their potential to mitigate the effects of climate change. It is shown that at the national level, terraced plots have slightly lower yields than non-terraced plots. However, data support the hypothesis that terraced plots acted as a buffer against the 2015 Ethiopian drought, while contour bunds did not. This study provides evidence that terraces have the potential to help farmer deal with current climate risks. These results can inform the design of climate change adaptation policies and improve targeting of soil water management practices in Ethiopia.

Bending Properties of Nickel Electrodes for Nickel-Hydrogen Batteries

NASA Technical Reports Server (NTRS)

Lerch, Brad A.; Wilson, Richard M.; Keller, Dennis; Corner, Ralph

1995-01-01

Recent changes in manufacturing have resulted in nickel-hydrogen batteries that fail prematurely by electrical shorting, This failure is believed to be a result of a blistering problem in the nickel electrodes. In this study the bending properties of nickel electrodes are investigated in an attempt to correlate the bending properties of the electrode with its propensity to blister. Nickel electrodes from three different batches of material were tested in both the as-received and impregnated forms. The effects of specimen curvature and position within the electrode on the bending strength were studied, and within-electrode and batch-to-batch variations were addressed. Two color-imaging techniques were employed to differentiate between the phases within the electrodes. These techniques aided in distinguishing the relative amounts of nickel hyroxide surface loading on each electrode, thereby relating surface loading to bend strength. Bend strength was found to increase with the amount of surface loading.

The Effect of Surface Chemical Functionality Upon Ice Adhesion

NASA Technical Reports Server (NTRS)

Smith, Joseph G., Jr.; Wohl, Christopher J.; Doss, Jereme; Spence, Destiny; Kreeger, Richard E.; Palacios, Jose; Knuth, Taylor; Hadley, Kevin R.; McDougal, Nicholas D.

2015-01-01

In nature, anti-freeze proteins present in fish utilize specific organic functionalities to disrupt ice crystal formation and propagation. Based on these structures, surfaces with controlled chemical functionality and chain length were evaluated both experimentally and computationally to assess the effect of both parameters in mitigating ice formation. Linear aliphatic dimethylethoxysilanes terminated with methyl or hydroxyl groups were prepared, characterized, and used to coat aluminum. The effect upon icing using a microdroplet freezing apparatus and the Adverse Environment Rotor Test Stand found hydroxyl-terminated materials exhibited a greater propensity for ice formation and adhesion. Molecular dynamics simulations of a silica substrate bearing functionalized species of similar composition were brought into contact with a pre-equilibrated ice crystal. Several parameters including chain mobility were monitored to ascertain the size of a quasi-liquid layer. The studies suggested that chain mobility affected the interface between ice and the surface more than terminal group chemical composition.

Solid, liquid, and interfacial properties of TiAl alloys: parameterization of a new modified embedded atom method model

NASA Astrophysics Data System (ADS)

Sun, Shoutian; Ramu Ramachandran, Bala; Wick, Collin D.

2018-02-01

New interatomic potentials for pure Ti and Al, and binary TiAl were developed utilizing the second nearest neighbour modified embedded-atom method (MEAM) formalism. The potentials were parameterized to reproduce multiple properties spanning bulk solids, solid surfaces, solid/liquid phase changes, and liquid interfacial properties. This was carried out using a newly developed optimization procedure that combined the simple minimization of a fitness function with a genetic algorithm to efficiently span the parameter space. The resulting MEAM potentials gave good agreement with experimental and DFT solid and liquid properties, and reproduced the melting points for Ti, Al, and TiAl. However, the surface tensions from the model consistently underestimated experimental values. Liquid TiAl’s surface was found to be mostly covered with Al atoms, showing that Al has a significant propensity for the liquid/air interface.

Solid, liquid, and interfacial properties of TiAl alloys: parameterization of a new modified embedded atom method model.

PubMed

Sun, Shoutian; Ramachandran, Bala Ramu; Wick, Collin D

2018-02-21

New interatomic potentials for pure Ti and Al, and binary TiAl were developed utilizing the second nearest neighbour modified embedded-atom method (MEAM) formalism. The potentials were parameterized to reproduce multiple properties spanning bulk solids, solid surfaces, solid/liquid phase changes, and liquid interfacial properties. This was carried out using a newly developed optimization procedure that combined the simple minimization of a fitness function with a genetic algorithm to efficiently span the parameter space. The resulting MEAM potentials gave good agreement with experimental and DFT solid and liquid properties, and reproduced the melting points for Ti, Al, and TiAl. However, the surface tensions from the model consistently underestimated experimental values. Liquid TiAl's surface was found to be mostly covered with Al atoms, showing that Al has a significant propensity for the liquid/air interface.

An Annotated Bibliography of Recruiting Research Conducted by the U.S. Army Research Institute for the Behavioral and Social Sciences

DTIC Science & Technology

2000-02-01

function of recruiter performance and youdis’ propensity to enlist. Propensity to enlist is linked to advertising effects and several other...documented in diis report. 15. SUBJECT TERMS Recruiter, enlistment propensity, recruiter production, advertising , Army recruiting, recruitment model...research base in support of enhancing the effectiveness of the recruitment process and the strategies used to attract youth. In support of this

Evaluation of the effects of light entensity and time interval after the start of scotophase on the female flight propensity of Asian gypsy moth (Lepidoptera: Erebidae)

Treesearch

Fang Chen; Juan Shi; Melody Keena

2016-01-01

Asian gypsy moth, Lymantria dispar L. (Lepidoptera: Erebidae), females are capable of flight, but little is known about what causes the variation in flight propensity that has been observed. The female flight propensity and capability of Asian gypsy moth from seven geographic populations (three from China, two from Russia, one from Japan, and one...

HRSSA – Efficient hybrid stochastic simulation for spatially homogeneous biochemical reaction networks

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

Marchetti, Luca, E-mail: marchetti@cosbi.eu; Priami, Corrado, E-mail: priami@cosbi.eu; University of Trento, Department of Mathematics

This paper introduces HRSSA (Hybrid Rejection-based Stochastic Simulation Algorithm), a new efficient hybrid stochastic simulation algorithm for spatially homogeneous biochemical reaction networks. HRSSA is built on top of RSSA, an exact stochastic simulation algorithm which relies on propensity bounds to select next reaction firings and to reduce the average number of reaction propensity updates needed during the simulation. HRSSA exploits the computational advantage of propensity bounds to manage time-varying transition propensities and to apply dynamic partitioning of reactions, which constitute the two most significant bottlenecks of hybrid simulation. A comprehensive set of simulation benchmarks is provided for evaluating performance andmore » accuracy of HRSSA against other state of the art algorithms.« less

Molecular basis for specificity in the druggable kinome: sequence-based analysis.

PubMed

Chen, Jianping; Zhang, Xi; Fernández, Ariel

2007-03-01

Rational design of kinase inhibitors remains a challenge partly because there is no clear delineation of the molecular features that direct the pharmacological impact towards clinically relevant targets. Standard factors governing ligand affinity, such as potential for intermolecular hydrophobic interactions or for intermolecular hydrogen bonding do not provide good markers to assess cross reactivity. Thus, a core question in the informatics of drug design is what type of molecular similarity among targets promotes promiscuity and what type of molecular difference governs specificity. This work answers the question for a sizable screened sample of the human pharmacokinome including targets with unreported structure. We show that drug design aimed at promoting pairwise interactions between ligand and kinase target actually fosters promiscuity because of the high conservation of the partner groups on or around the ATP-binding site of the kinase. Alternatively, we focus on a structural marker that may be reliably determined from sequence and measures dehydration propensities mostly localized on the loopy regions of kinases. Based on this marker, we construct a sequence-based kinase classifier that enables the accurate prediction of pharmacological differences. Our indicator is a microenvironmental descriptor that quantifies the propensity for water exclusion around preformed polar pairs. The results suggest that targeting polar dehydration patterns heralds a new generation of drugs that enable a tighter control of specificity than designs aimed at promoting ligand-kinase pairwise interactions. The predictor of polar hot spots for dehydration propensity, or solvent-accessible hydrogen bonds in soluble proteins, named YAPView, may be freely downloaded from the University of Chicago website http://protlib.uchicago.edu/dloads.html. Supplementary data are available at Bioinformatics online.

SCMPSP: Prediction and characterization of photosynthetic proteins based on a scoring card method.

PubMed

Vasylenko, Tamara; Liou, Yi-Fan; Chen, Hong-An; Charoenkwan, Phasit; Huang, Hui-Ling; Ho, Shinn-Ying

2015-01-01

Photosynthetic proteins (PSPs) greatly differ in their structure and function as they are involved in numerous subprocesses that take place inside an organelle called a chloroplast. Few studies predict PSPs from sequences due to their high variety of sequences and structues. This work aims to predict and characterize PSPs by establishing the datasets of PSP and non-PSP sequences and developing prediction methods. A novel bioinformatics method of predicting and characterizing PSPs based on scoring card method (SCMPSP) was used. First, a dataset consisting of 649 PSPs was established by using a Gene Ontology term GO:0015979 and 649 non-PSPs from the SwissProt database with sequence identity <= 25%.- Several prediction methods are presented based on support vector machine (SVM), decision tree J48, Bayes, BLAST, and SCM. The SVM method using dipeptide features-performed well and yielded - a test accuracy of 72.31%. The SCMPSP method uses the estimated propensity scores of 400 dipeptides - as PSPs and has a test accuracy of 71.54%, which is comparable to that of the SVM method. The derived propensity scores of 20 amino acids were further used to identify informative physicochemical properties for characterizing PSPs. The analytical results reveal the following four characteristics of PSPs: 1) PSPs favour hydrophobic side chain amino acids; 2) PSPs are composed of the amino acids prone to form helices in membrane environments; 3) PSPs have low interaction with water; and 4) PSPs prefer to be composed of the amino acids of electron-reactive side chains. The SCMPSP method not only estimates the propensity of a sequence to be PSPs, it also discovers characteristics that further improve understanding of PSPs. The SCMPSP source code and the datasets used in this study are available at http://iclab.life.nctu.edu.tw/SCMPSP/.

Effects of amphipathic profile regularization on structural order and interaction with membrane models of two highly cationic branched peptides with β-sheet propensity.

PubMed

Serra, Ilaria; Casu, Mariano; Ceccarelli, Matteo; Gameiro, Paula; Rinaldi, Andrea C; Scorciapino, Mariano Andrea

2018-07-01

Antimicrobial peptides attracted increasing interest in last decades due to the rising concern of multi-drug resistant pathogens. Dendrimeric peptides are branched molecules with multiple copies of one peptide functional unit bound to the central core. Compared to linear analogues, they usually show improved activity and lower susceptibility to proteases. Knowledge of structure-function relationship is fundamental to tailor their properties. This work is focused on SB056, the smallest example of dendrimeric peptide, whose amino acid sequence is WKKIRVRLSA. Two copies are bound to the α- and ε- nitrogen of one lysine core. An 8-aminooctanamide was added at the C-terminus to improve membrane affinity. Its propensity for β-type structures is also interesting, since helical peptides were already thoroughly studied. Moreover, SB056 maintains activity at physiological osmolarity, a typical limitation of natural peptides. An optimized analogue with improved performance was designed, β-SB056, which differs only in the relative position of the first two residues (KWKIRVRLSA). This produced remarkable differences. Structure order and aggregation behavior were characterized by using complementary techniques and membrane models with different negative charge. Infrared spectroscopy showed different propensity for ordered β-sheets. Lipid monolayers' surface pressure was measured to estimate the area/peptide and the ability to perturb lipid packing. Fluorescence spectroscopy was applied to compare peptide insertion into the lipid bilayer. Such small change in primary structure produced fundamental differences in their aggregation behavior. A regular amphipathic peptide's primary structure was responsible for ordered β-sheets in a charge independent fashion, in contrast to unordered aggregates formed by the former analogue. Copyright © 2018 Elsevier Inc. All rights reserved.

Russell body inducing threshold depends on the variable domain sequences of individual human IgG clones and the cellular protein homeostasis.

PubMed

Stoops, Janelle; Byrd, Samantha; Hasegawa, Haruki

2012-10-01

Russell bodies are intracellular aggregates of immunoglobulins. Although the mechanism of Russell body biogenesis has been extensively studied by using truncated mutant heavy chains, the importance of the variable domain sequences in this process and in immunoglobulin biosynthesis remains largely unknown. Using a panel of structurally and functionally normal human immunoglobulin Gs, we show that individual immunoglobulin G clones possess distinctive Russell body inducing propensities that can surface differently under normal and abnormal cellular conditions. Russell body inducing predisposition unique to each immunoglobulin G clone was corroborated by the intrinsic physicochemical properties encoded in the heavy chain variable domain/light chain variable domain sequence combinations that define each immunoglobulin G clone. While the sequence based intrinsic factors predispose certain immunoglobulin G clones to be more prone to induce Russell bodies, extrinsic factors such as stressful cell culture conditions also play roles in unmasking Russell body propensity from immunoglobulin G clones that are normally refractory to developing Russell bodies. By taking advantage of heterologous expression systems, we dissected the roles of individual subunit chains in Russell body formation and examined the effect of non-cognate subunit chain pair co-expression on Russell body forming propensity. The results suggest that the properties embedded in the variable domain of individual light chain clones and their compatibility with the partnering heavy chain variable domain sequences underscore the efficiency of immunoglobulin G biosynthesis, the threshold for Russell body induction, and the level of immunoglobulin G secretion. We propose that an interplay between the unique properties encoded in variable domain sequences and the state of protein homeostasis determines whether an immunoglobulin G expressing cell will develop the Russell body phenotype in a dynamic cellular setting. Copyright © 2012 Elsevier B.V. All rights reserved.

Down syndrome and postoperative complications after paediatric cardiac surgery: a propensity-matched analysis.

PubMed

Tóth, Roland; Szántó, Péter; Prodán, Zsolt; Lex, Daniel J; Sápi, Erzsébet; Szatmári, András; Gál, János; Szántó, Tamás; Székely, Andrea

2013-10-01

The incidence of congenital heart disease is ~50%, mostly related to endocardial cushion defects. The aim of our study was to investigate the postoperative complications that occur after paediatric cardiac surgery. Our perioperative data were analysed in paediatric patients with Down syndrome undergoing cardiac surgery. We retrospectively analysed the data from 2063 consecutive paediatric patients between January 2003 and December 2008. After excluding the patients who died or had missing data, the analysed database (before propensity matching) contained 129 Down patients and 1667 non-Down patients. After propensity matching, the study population comprised 222 patients and 111 patients had Down syndrome. Before propensity matching, the occurrences of low output syndrome (21.2 vs 32.6%, P = 0.003), pulmonary complication (14 vs 28.7%, P < 0.001) and severe infection (11.9 vs 22.5%, P = 0.001) were higher in the Down group. Down patients were more likely to have prolonged mechanical ventilation [median (interquartile range) 22 (9-72) h vs 49 (24-117) h, P = 0.007]. The total intensive care unit length of stay [6.9 (4.2-12.4) days vs 8.3 (5.3-13.2) days, P = 0.04] and the total hospital length of stay [17.3 (13.3-23.2) days vs 18.3 (15.1-23.6) days, P = 0.05] of the Down patients were also longer. Mortality was similar in the two groups before (3.58 vs 3.88%, P = 0.86) and after (5.4 vs 4.5%, P = 1.00) propensity matching. After propensity matching, there was no difference in the occurrence of adverse events. After propensity matching Down syndrome was not associated with increased mortality or complication rate following congenital cardiac surgery.

Age Patterns in Risk Taking Across the World.

PubMed

Duell, Natasha; Steinberg, Laurence; Icenogle, Grace; Chein, Jason; Chaudhary, Nandita; Di Giunta, Laura; Dodge, Kenneth A; Fanti, Kostas A; Lansford, Jennifer E; Oburu, Paul; Pastorelli, Concetta; Skinner, Ann T; Sorbring, Emma; Tapanya, Sombat; Uribe Tirado, Liliana Maria; Alampay, Liane Peña; Al-Hassan, Suha M; Takash, Hanan M S; Bacchini, Dario; Chang, Lei

2018-05-01

Epidemiological data indicate that risk behaviors are among the leading causes of adolescent morbidity and mortality worldwide. Consistent with this, laboratory-based studies of age differences in risk behavior allude to a peak in adolescence, suggesting that adolescents demonstrate a heightened propensity, or inherent inclination, to take risks. Unlike epidemiological reports, studies of risk taking propensity have been limited to Western samples, leaving questions about the extent to which heightened risk taking propensity is an inherent or culturally constructed aspect of adolescence. In the present study, age patterns in risk-taking propensity (using two laboratory tasks: the Stoplight and the BART) and real-world risk taking (using self-reports of health and antisocial risk taking) were examined in a sample of 5227 individuals (50.7% female) ages 10-30 (M = 17.05 years, SD = 5.91) from 11 Western and non-Western countries (China, Colombia, Cyprus, India, Italy, Jordan, Kenya, the Philippines, Sweden, Thailand, and the US). Two hypotheses were tested: (1) risk taking follows an inverted-U pattern across age groups, peaking earlier on measures of risk taking propensity than on measures of real-world risk taking, and (2) age patterns in risk taking propensity are more consistent across countries than age patterns in real-world risk taking. Overall, risk taking followed the hypothesized inverted-U pattern across age groups, with health risk taking evincing the latest peak. Age patterns in risk taking propensity were more consistent across countries than age patterns in real-world risk taking. Results suggest that although the association between age and risk taking is sensitive to measurement and culture, around the world, risk taking is generally highest among late adolescents.

In silico Evolution of Lysis-Lysogeny Strategies Reproduces Observed Lysogeny Propensities in Temperate Bacteriophages

PubMed Central

Sinha, Vaibhhav; Goyal, Akshit; Svenningsen, Sine L.; Semsey, Szabolcs; Krishna, Sandeep

2017-01-01

Bacteriophages are the most abundant organisms on the planet and both lytic and temperate phages play key roles as shapers of ecosystems and drivers of bacterial evolution. Temperate phages can choose between (i) lysis: exploiting their bacterial hosts by producing multiple phage particles and releasing them by lysing the host cell, and (ii) lysogeny: establishing a potentially mutually beneficial relationship with the host by integrating their chromosome into the host cell's genome. Temperate phages exhibit lysogeny propensities in the curiously narrow range of 5–15%. For some temperate phages, the propensity is further regulated by the multiplicity of infection, such that single infections go predominantly lytic while multiple infections go predominantly lysogenic. We ask whether these observations can be explained by selection pressures in environments where multiple phage variants compete for the same host. Our models of pairwise competition, between phage variants that differ only in their propensity to lysogenize, predict the optimal lysogeny propensity to fall within the experimentally observed range. This prediction is robust to large variation in parameters such as the phage infection rate, burst size, decision rate, as well as bacterial growth rate, and initial phage to bacteria ratio. When we compete phage variants whose lysogeny strategies are allowed to depend upon multiplicity of infection, we find that the optimal strategy is one which switches from full lysis for single infections to full lysogeny for multiple infections. Previous attempts to explain lysogeny propensity have argued for bet-hedging that optimizes the response to fluctuating environmental conditions. Our results suggest that there is an additional selection pressure for lysogeny propensity within phage populations infecting a bacterial host, independent of environmental conditions. PMID:28798729

Defining Gas-Phase Fragmentation Propensities of Intact Proteins During Native Top-Down Mass Spectrometry

NASA Astrophysics Data System (ADS)

Haverland, Nicole A.; Skinner, Owen S.; Fellers, Ryan T.; Tariq, Areeba A.; Early, Bryan P.; LeDuc, Richard D.; Fornelli, Luca; Compton, Philip D.; Kelleher, Neil L.

2017-06-01

Fragmentation of intact proteins in the gas phase is influenced by amino acid composition, the mass and charge of precursor ions, higher order structure, and the dissociation technique used. The likelihood of fragmentation occurring between a pair of residues is referred to as the fragmentation propensity and is calculated by dividing the total number of assigned fragmentation events by the total number of possible fragmentation events for each residue pair. Here, we describe general fragmentation propensities when performing top-down mass spectrometry (TDMS) using denaturing or native electrospray ionization. A total of 5311 matched fragmentation sites were collected for 131 proteoforms that were analyzed over 165 experiments using native top-down mass spectrometry (nTDMS). These data were used to determine the fragmentation propensities for 399 residue pairs. In comparison to denatured top-down mass spectrometry (dTDMS), the fragmentation pathways occurring either N-terminal to proline or C-terminal to aspartic acid were even more enhanced in nTDMS compared with other residues. More generally, 257/399 (64%) of the fragmentation propensities were significantly altered ( P ≤ 0.05) when using nTDMS compared with dTDMS, and of these, 123 were altered by 2-fold or greater. The most notable enhancements of fragmentation propensities for TDMS in native versus denatured mode occurred (1) C-terminal to aspartic acid, (2) between phenylalanine and tryptophan (F|W), and (3) between tryptophan and alanine (W|A). The fragmentation propensities presented here will be of high value in the development of tailored scoring systems used in nTDMS of both intact proteins and protein complexes. [Figure not available: see fulltext.

Highly permeable artificial water channels that can self-assemble into two-dimensional arrays

PubMed Central

Shen, Yue-xiao; Si, Wen; Erbakan, Mustafa; Decker, Karl; De Zorzi, Rita; Saboe, Patrick O.; Kang, You Jung; Majd, Sheereen; Butler, Peter J.; Walz, Thomas; Aksimentiev, Aleksei; Hou, Jun-li; Kumar, Manish

2015-01-01

Bioinspired artificial water channels aim to combine the high permeability and selectivity of biological aquaporin (AQP) water channels with chemical stability. Here, we carefully characterized a class of artificial water channels, peptide-appended pillar[5]arenes (PAPs). The average single-channel osmotic water permeability for PAPs is 1.0(±0.3) × 10−14 cm3/s or 3.5(±1.0) × 108 water molecules per s, which is in the range of AQPs (3.4∼40.3 × 108 water molecules per s) and their current synthetic analogs, carbon nanotubes (CNTs, 9.0 × 108 water molecules per s). This permeability is an order of magnitude higher than first-generation artificial water channels (20 to ∼107 water molecules per s). Furthermore, within lipid bilayers, PAP channels can self-assemble into 2D arrays. Relevant to permeable membrane design, the pore density of PAP channel arrays (∼2.6 × 105 pores per μm2) is two orders of magnitude higher than that of CNT membranes (0.1∼2.5 × 103 pores per μm2). PAP channels thus combine the advantages of biological channels and CNTs and improve upon them through their relatively simple synthesis, chemical stability, and propensity to form arrays. PMID:26216964

Effects of disulfide bridges and backbone connectivity on water sorption by protein matrices.

PubMed

Kim, Sang Beom; Singh, Rakesh S; Paul, Prem K C; Debenedetti, Pablo G

2017-08-11

Understanding the water sorption behavior of protein powders is important in applications such as the preservation of protein-based pharmaceuticals. Most globular proteins exhibit a characteristic sigmoidal water adsorption isotherm at ambient conditions. However, it is not well understood how water sorption behavior is influenced by intrinsic factors that are related to structural properties of proteins. We investigate computationally how structural constraints on proteins influence the water sorption isotherms of amorphous protein powders. Specifically, we study the effects of non-local disulfide linkages and backbone connectivity using pheromone ER-23 and lysozyme as model proteins. We find that non-local disulfide linkages can significantly restrict structural changes during hydration and dehydration, and this in turn greatly reduces the extent of hysteresis between the adsorption and desorption branches. Upon removing the backbone connectivity by breaking all peptide bonds in lysozyme, we find that the hysteresis shifts towards the lower humidity regime, and the water uptake capacity is significantly enhanced. We attribute these changes to the higher aggregation propensity of the constraint-free amino acids in dehydrated condition, and the formation of a spanning water network at high hydration levels.

THE RELATIONSHIP BETWEEN IMPULSIVITY, -TAKING PROPENSITY AND NICOTINE DEPENDENCE AMONG OLDER ADOLESCENT SMOKERS

PubMed Central

Ryan, Katherine K.; MacKillop, James; Carpenter, Matthew J.

2012-01-01

Impulsivity and risk-taking propensity are neurobehavioral traits that reliably distinguish between smoking and non-smoking adults. However, how these traits relate to smoking quantity and nicotine dependence among older adolescent smokers is unclear. The current study examined impulsivity and risk-taking propensity in relation to smoking behavior and nicotine dependence among current older adolescent smokers (age 16–20 years; N = 107). Participants completed the Barratt Impulsiveness Scale–11 (BIS-11), the Balloon Analogue Risk Task (BART), and self-report measures of smoking behavior and nicotine dependence. Results indicated a significant positive relationship between nicotine dependence and the Attention subscale (β =.20, t = 2.07, p <.05) and the Non-planning subscale (β =.19, t=1.92, p<.06) of the BIS-11. Contrary to expectation, the results also indicated a significant negative relationship between performance on the BART and nicotine dependence (β = −.19, t=−2.18, p <.05), such that greater risk-taking propensity was associated with less dependence. These data suggest that impulsivity and risk-taking propensity are related to older adolescent smoking but are separable traits with distinguishable associations to nicotine dependence among adolescents. These findings support the notion that impulsivity is related to heightened nicotine dependence, but suggest the relationship between risk-taking propensity and nicotine dependence is more ambiguous and warrants further investigation. PMID:23006247

First-Principles Molecular Dynamics Study of a Deep Eutectic Solvent: Choline Chloride/Urea and Its Mixture with Water

DOE PAGES

Fetisov, Evgenii O.; Harwood, David B.; Kuo, I-Feng William; ...

2017-12-07

First-principles molecular dynamics simulations in the canonical ensemble at temperatures of 333 and 363 K and at the corresponding experimental densities are carried out to investigate the behavior of the 1:2 choline chloride/urea (reline) deep eutectic solvent and its equimolar mixture with water. Analysis of atom–atom radial and spatial distribution functions and of the H-bond network reveals the microheterogeneous structure of these complex liquid mixtures. In neat reline, the structure is governed by strong H-bonds of the trans- and cis-H atoms of urea to the chloride ion. In hydrous reline, water competes for the anions, and the H atoms ofmore » urea have similar propensities to bond to the chloride ions and the O atoms of urea and water. Finally, the vibrational spectra exhibit relatively broad peaks reflecting the heterogeneity of the environment. Although the 100 ps trajectories allow only for a qualitative assessment of transport properties, the simulations indicate that water is more mobile than the other species and its addition also fosters faster motion of urea.« less

The Association between the Availability of Sugar-Sweetened Beverage in School Vending Machines and Its Consumption among Adolescents in California: A Propensity Score Matching Approach

PubMed Central

Shi, Lu

2010-01-01

There is controversy over to what degree banning sugar-sweetened beverage (SSB) sales at schools could decrease the SSB intake. This paper uses the adolescent sample of 2005 California Health Interview Survey to estimate the association between the availability of SSB from school vending machines and the amount of SSB consumption. Propensity score stratification and kernel-based propensity score matching are used to address the selection bias issue in cross-sectional data. Propensity score stratification shows that adolescents who had access to SSB through their school vending machines consumed 0.170 more drinks of SSB than those who did not (P < .05). Kernel-based propensity score matching shows the SSB consumption difference to be 0.158 on the prior day (P < .05). This paper strengthens the evidence for the association between SSB availability via school vending machines and the actual SSB consumption, while future studies are needed to explore changes in other beverages after SSB becomes less available. PMID:20976298

Thoughts and sensations, twin galaxies of the inner space: The propensity to mind-wander relates to spontaneous sensations arising on the hands.

PubMed

Michael, George A; Tapiero, Isabelle; Gálvez-García, Germán; Jacquot, Laurence

2017-10-01

Sensations and thoughts have been described as potentially related to self-awareness. We therefore asked whether sensations that arise in the absence of external triggers, i.e., spontaneous sensations (SPS), which were shown to relate to interoception and perception of the self, vary as a function of the individual propensity to generate spontaneous thoughts, i.e., mind-wandering. The Mind Wandering Questionnaire (MWQ) was used as a specific tool to assess the frequency and propensity to mind-wander several weeks before completing an SPS task. Correlational analyses between the MWQ score and SPS showed that greater propensity to mind-wander coincided with widespread perception of SPS, while lesser propensity to mind-wander coincided with more spatially restricted perception of SPS. The results are interpreted in light of the role of spontaneous thoughts and sensations in self-awareness. The potential psychological processes and the way they might regulate the relation between mind-wandering and the perception of SPS are discussed. Copyright © 2017 Elsevier Inc. All rights reserved.

Drawing causal inferences using propensity scores: a practical guide for community psychologists.

PubMed

Lanza, Stephanie T; Moore, Julia E; Butera, Nicole M

2013-12-01

Confounding present in observational data impede community psychologists' ability to draw causal inferences. This paper describes propensity score methods as a conceptually straightforward approach to drawing causal inferences from observational data. A step-by-step demonstration of three propensity score methods-weighting, matching, and subclassification-is presented in the context of an empirical examination of the causal effect of preschool experiences (Head Start vs. parental care) on reading development in kindergarten. Although the unadjusted population estimate indicated that children with parental care had substantially higher reading scores than children who attended Head Start, all propensity score adjustments reduce the size of this overall causal effect by more than half. The causal effect was also defined and estimated among children who attended Head Start. Results provide no evidence for improved reading if those children had instead received parental care. We carefully define different causal effects and discuss their respective policy implications, summarize advantages and limitations of each propensity score method, and provide SAS and R syntax so that community psychologists may conduct causal inference in their own research.

Drawing Causal Inferences Using Propensity Scores: A Practical Guide for Community Psychologists

PubMed Central

Lanza, Stephanie T.; Moore, Julia E.; Butera, Nicole M.

2014-01-01

Confounding present in observational data impede community psychologists’ ability to draw causal inferences. This paper describes propensity score methods as a conceptually straightforward approach to drawing causal inferences from observational data. A step-by-step demonstration of three propensity score methods – weighting, matching, and subclassification – is presented in the context of an empirical examination of the causal effect of preschool experiences (Head Start vs. parental care) on reading development in kindergarten. Although the unadjusted population estimate indicated that children with parental care had substantially higher reading scores than children who attended Head Start, all propensity score adjustments reduce the size of this overall causal effect by more than half. The causal effect was also defined and estimated among children who attended Head Start. Results provide no evidence for improved reading if those children had instead received parental care. We carefully define different causal effects and discuss their respective policy implications, summarize advantages and limitations of each propensity score method, and provide SAS and R syntax so that community psychologists may conduct causal inference in their own research. PMID:24185755

Propensity score estimation: machine learning and classification methods as alternatives to logistic regression

PubMed Central

Westreich, Daniel; Lessler, Justin; Funk, Michele Jonsson

2010-01-01

Summary Objective Propensity scores for the analysis of observational data are typically estimated using logistic regression. Our objective in this Review was to assess machine learning alternatives to logistic regression which may accomplish the same goals but with fewer assumptions or greater accuracy. Study Design and Setting We identified alternative methods for propensity score estimation and/or classification from the public health, biostatistics, discrete mathematics, and computer science literature, and evaluated these algorithms for applicability to the problem of propensity score estimation, potential advantages over logistic regression, and ease of use. Results We identified four techniques as alternatives to logistic regression: neural networks, support vector machines, decision trees (CART), and meta-classifiers (in particular, boosting). Conclusion While the assumptions of logistic regression are well understood, those assumptions are frequently ignored. All four alternatives have advantages and disadvantages compared with logistic regression. Boosting (meta-classifiers) and to a lesser extent decision trees (particularly CART) appear to be most promising for use in the context of propensity score analysis, but extensive simulation studies are needed to establish their utility in practice. PMID:20630332

Romantic relationships and delinquent behaviour in adolescence: the moderating role of delinquency propensity.

PubMed

Eklund, Jenny M; Kerr, Margaret; Stattin, Håkan

2010-06-01

There is some evidence that adolescent romantic involvement is associated with delinquent behaviour. One aim of this longitudinal study was to determine whether this holds for romantic relationships deemed important by the participants. A second aim was to test whether this association was stronger for adolescents with pre-existing delinquent behaviour and personality traits of impulsivity and thrill seeking (delinquency propensity). Sex differences also were examined. Participants were 686 7th and 8th grade students who completed three assessments over three years. The results showed that delinquency was associated with earlier romantic relationships among those who were higher in delinquency propensity one year earlier. This association was stronger among girls than boys. Thus, romantic relationships amplified girls' and boys' existing delinquency propensity, but this was strongest among girls.

Noxious sensory perceptions in patients with mild to moderate rosacea treated with azelaic acid 15% gel.

PubMed

Draelos, Zoe Diana

2004-10-01

Patients with rosacea form a unique subset of the sensitive skin population because of the barrier defects inherent in this condition and the increased propensity for burning/stinging from topical products. This propensity for burning/ stinging when medications, skin care products, or cosmetics are applied to the facial skin has been frequently documented but never quantified. The objective of this 2-week study was to determine the prevalence of heightened neurosensory perceptions of burning/stinging in a random population of 40 women with mild to moderate rosacea defined as 15 or fewer inflammatory papules or pustules. Also evaluated was the effect of azelaic acid 15% gel on barrier function and facial stinging utilizing transepidermal water loss (TEWL), corneometry, and lactic acid facial sting tests as noninvasive measurement criteria. At baseline, the incidence of lactic acid stinging among these rosacea subjects was 62.5%, which is substantially higher than observed in the general population. Two weeks after application of azelaic acid 15% gel, no evidence of barrier damage was noted on TEWL or corneometry tests. Moreover, there was no statistical relationship between lactic acid stinging and a stinging response that is occasionally reported with exposure to azelaic acid 15% gel.

Effect of roughness on stiction

NASA Astrophysics Data System (ADS)

Fuadi, Zahrul; Zahouani, Hassan; Takagi, Toshiyuki; Miki, Hiroyuki

2018-05-01

In this paper, the viscoelastic material was used to investigate the effect of roughness on stiction. The material is chosen because it is highly deformable so that contact during friction can be fully elastic. The soft surfaces were prepared by casting the silicon material on metal surfaces having smooth and unidirectional grooved texture. Two tests were conducted, indentation and friction, to find out the effect of roughness on parameters of normal contact stiffness, friction force and the difference between static and kinetic friction coefficient, μs-μk. As the results, it is found that all parameters are related to the surface roughness. Smoother surface tends to have a higher value of normal contact stiffness and higher value of friction force thus resulting in a larger difference between the static and kinetic coefficient of friction. Since the value of μs-μk is commonly related to the stick-slip motion, the smoother surface tends to have a larger propensity of stiction. It is shown by the result that the texture can reduce the stiction because it reduces the value of normal contact stiffness, resulting in a lower value of μs-μk.

Evaluation of Encapsulant Adhesion to Surface Metallization of Photovoltaic Cells: Preprint

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

Tracy, Jared; Dauskardt, Reinhold; Bosco, Nick

Delamination of encapsulant materials from PV cell surfaces often appears to originate at regions with metallization. Using a fracture mechanics based metrology, the adhesion of EVA encapsulant to screen printed silver metallization was evaluated. At room temperature, the fracture energy, Gc [J/m2], of the EVA/silver interface (952 J/m2) was ~70% lower than that of the EVA/AR coating (>2900 J/m2) and ~60% lower than that of the EVA to the surface of cell (2265 J/m2). After only 300 hours of damp heat aging, the adhesion energy of the silver interface dropped to and plateaued at ~50-60 J/m2, while that of themore » EVA/AR coating and EVA/cell remained mostly unchanged. Elemental surface analysis showed that the EVA separates from the silver in a purely adhesive manner, indicating that bonds at the interface were likely displaced in the presence of humidity and elevated temperature, and may explain the propensity for delamination to occur at metallized surfaces in the field.« less

Encapsulant Adhesion to Surface Metallization on Photovoltaic Cells

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

Tracy, Jared; Bosco, Nick; Dauskardt, Reinhold

Delamination of encapsulant materials from PV cell surfaces often appears to originate at regions with metallization. Using a fracture mechanics based metrology, the adhesion of ethylene vinyl acetate (EVA) encapsulant to screen-printed silver metallization was evaluated. At room temperature, the fracture energy Gc [J/m2] of the EVA/silver interface (952 J/m2) was ~70% lower than that of the EVA/antireflective (AR) coating (>2900 J/m2) and ~60% lower than that of the EVA to the surface of cell (2265 J/m2). After only 300 h of damp heat aging, the adhesion energy of the silver interface dropped to and plateaued at ~50-60 J/m2 whilemore » that of the EVA/AR coating and EVA/cell remained mostly unchanged. Elemental surface analysis showed that the EVA separates from the silver in a purely adhesive manner, indicating that bonds at the interface were likely displaced in the presence of humidity and chemical byproducts at elevated temperature, which in part accounts for the propensity of metalized surfaces to delaminate in the field.« less

A moving observer in a three-dimensional world

PubMed Central

2016-01-01

For many tasks such as retrieving a previously viewed object, an observer must form a representation of the world at one location and use it at another. A world-based three-dimensional reconstruction of the scene built up from visual information would fulfil this requirement, something computer vision now achieves with great speed and accuracy. However, I argue that it is neither easy nor necessary for the brain to do this. I discuss biologically plausible alternatives, including the possibility of avoiding three-dimensional coordinate frames such as ego-centric and world-based representations. For example, the distance, slant and local shape of surfaces dictate the propensity of visual features to move in the image with respect to one another as the observer's perspective changes (through movement or binocular viewing). Such propensities can be stored without the need for three-dimensional reference frames. The problem of representing a stable scene in the face of continual head and eye movements is an appropriate starting place for understanding the goal of three-dimensional vision, more so, I argue, than the case of a static binocular observer. This article is part of the themed issue ‘Vision in our three-dimensional world’. PMID:27269608

Differential Effects of Small Molecule WNT Agonists on the Multilineage Differentiation Capacity of Human Mesenchymal Stem Cells.

PubMed

Narcisi, Roberto; Arikan, Ozan H; Lehmann, Johannes; Ten Berge, Derk; van Osch, Gerjo J V M

2016-11-01

Human bone marrow-derived mesenchymal stem cells (MSCs) are promising candidates for cell-based therapies, but loss of expansion and differentiation potential in vitro limits their applicability. Recently we showed that WNT3A protein promoted MSC proliferation and enhanced their chondrogenic potential, while simultaneously suppressing the propensity of the cartilage to undergo hypertrophic maturation. Since WNT3A protein is costly and rapidly loses its activity in culture, we investigated the possibility of replacing it with cheaper commercially available WNT agonists, specifically lithium chloride (LiCl), CHIR99021 (CHIR), SKL2001, and AMBMP. Of these, we found that only CHIR and LiCl stimulated MSC proliferation. Moreover, CHIR enhanced the chondrogenic capacity of MSCs, whereas LiCl predominantly increased the osteo- and adipogenic capacity. The different WNT agonists also differentially impacted the surface marker profile of the MSCs, possibly explaining the observed differences. Moreover, CHIR suppressed the hypertrophic propensity of the MSC-derived cartilage after in vivo implantation to an extent approaching that of WNT3A protein. These results indicate that CHIR may be a promising alternative for WNT3A protein for certain applications of human bone marrow-derived MSCs.

Microbial degradation of plant leachate alters lignin phenols and trihalomethane precursors

USGS Publications Warehouse

Pellerin, Brian A.; Hernes, Peter J.; Saraceno, John Franco; Spencer, Robert G.M.; Bergamaschi, Brian A.

2010-01-01

Although the importance of vascular plant-derived dissolved organic carbon (DOC) in freshwater systems has been studied, the role of leached DOC as precursors of disinfection byproducts (DBPs) during drinking water treatment is not well known. Here we measured the propensity of leachates from four crops and four aquatic macrophytes to form trihalomethanes (THMs)—a regulated class of DBPs—before and after 21 d of microbial degradation. We also measured lignin phenol content and specific UV absorbance (SUVA254) to test the assumption that aromatic compounds from vascular plants are resistant to microbial degradation and readily form DBPs. Leaching solubilized 9 to 26% of total plant carbon, which formed 1.93 to 6.72 mmol THM mol C-1 However, leachate DOC concentrations decreased by 85 to 92% over the 21-d incubation, with a concomitant decrease of 67 to 92% in total THM formation potential. Carbon-normalized THM yields in the residual DOC pool increased by 2.5 times on average, consistent with the preferential uptake of nonprecursor material. Lignin phenol concentrations decreased by 64 to 96% over 21 d, but a lack of correlation between lignin content and THM yields or SUVA254 suggested that lignin-derived compounds are not the source of increased THM precursor yields in the residual DOC pool. Our results indicate that microbial carbon utilization alters THM precursors in ecosystems with direct plant leaching, but more work is needed to identify the specific dissolved organic matter components with a greater propensity to form DBPs and affect watershed management, drinking water quality, and human health.

Validation of Rational Deterrence Theory: Analysis of U.S. Government and Adversary Risk Propensity and Relative Emphasis on Gain or Loss

DTIC Science & Technology

2010-03-01

policy (Achen & Snidal, 1989). Huth and Russett (1984) emphasize : “if we do not know how deterrence works when it is most needed, policies assigned...application of deterrence to U.S. adversaries in these policies. Analysis of risk propensity and relative emphases on loss/gain of those actors...research, the strategic environment. Evidence of such assessment may reflect an adversary’s risk propensities and relative emphases on loss/gain; however

Membrane fouling and anti-fouling strategies using RO retentate from a municipal water recycling plant as the feed for osmotic power generation.

PubMed

Chen, Si Cong; Amy, Gary L; Chung, Tai-Shung

2016-01-01

RO retentate from a municipal water recycling plant is considered as a potential feed stream for osmotic power generation in this paper. The feasibility of using RO retentate from a municipal water recycling plant was examined from two aspects: (a) the membrane fouling propensity of RO retentate, and (b) the efficacy of anti-fouling strategies. The membranes used in this study were the inner selective thin film composite polyethersulfone (TFC/PES) hollow fiber membranes, which possessed a high water permeability and good mechanical strength. Scaling by phosphate salts was found to be one possible inorganic fouling on the innermost layer of the PES membrane, whereas silica fouling was observed to be the governing fouling on the outmost surface of the PES membrane. Two anti-fouling pretreatments, i.e., pH adjustment and anti-scalant pre-treatment for the feed stream, were studied and found to be straightforward and effective. Using RO retentate at pH 7.2 as the feed and 1 M NaCl as the draw solution, the average power density was 7.3 W/m(2) at 20 bar. The average power density increased to 12.6 W/m(2) by modifying RO retentate with an initial pH value of 5.5 using HCl and to 13.4 W/m(2) by adding 1.1 mM ethylenediaminetetraacetic acid (EDTA). Moreover, the flux recovery of the fouled membranes, without the indicated pretreatments, reached 84.9% using deionized (DI) water flushing and 95.0% using air bubbling under a high crossflow velocity of 23.3 cm/s (Re = 2497) for 30 min. After pretreatment by pH adjustment, the flux recovery increased to 94.6% by DI water flushing and 100.0% by air bubbling. After pretreatment by adding 1.1 mM EDTA into RO retentate, flux was almost fully restored by physical cleaning by DI water flushing and air bubbling. These results provide insight into developing an effective pretreatment by either pH adjustment or EDTA addition before PRO and physical cleaning methods by DI water flushing and air bubbling for membrane used in osmotic power generation. Copyright © 2015 Elsevier Ltd. All rights reserved.

Pattern interpolation in thin films of lamellar, symmetric copolymers on nano-patterned substrates

NASA Astrophysics Data System (ADS)

Detcheverry, Francois; Nagpal, Umang; Liu, Guoliang; Nealey, Paul; de Pablo, Juan

2009-03-01

A molecular model of block copolymer systems is used to conduct a systematic study of the morphologies that arise when thin films of symmetric, lamellar forming block copolymer materials are deposited on nanopatterned surfaces. Over 500 distinct cases are considered. It is found that, in general, three distinct morphologies can arise depending on the strength of the substrate-polymer interactions, the film thickness, and the period of the substrate pattern. The relative stability of those morphologies is determined by direct calculation of the free energy differences. The dynamic propensity of those morphologies to emerge is examined by careful analysis of simulated trajectories. The results of this systematic study are used to interpret recent experimental data for films of polystyrene-PMMA copolymers on chemically nanopatterned surfaces.

Evaluation of the Propensity of Niobium to Absorb Hydrogen During Fabrication of Superconducting Radio Frequency Cavities for Particle Accelerators

PubMed Central

Ricker, R. E.; Myneni, G. R.

2010-01-01

During the fabrication of niobium superconducting radio frequency (SRF) particle accelerator cavities procedures are used that chemically or mechanically remove the passivating surface film of niobium pentoxide (Nb2O5). Removal of this film will expose the underlying niobium metal and allow it to react with the processing environment. If these reactions produce hydrogen at sufficient concentrations and rates, then hydrogen will be absorbed and diffuse into the metal. High hydrogen activities could result in supersaturation and the nucleation of hydride phases. If the metal repassivates at the conclusion of the processing step and the passive film blocks hydrogen egress, then the absorbed hydrogen or hydrides could be retained and alter the performance of the metal during subsequent processing steps or in-service. This report examines the feasibility of this hypothesis by first identifying the postulated events, conditions, and reactions and then determining if each is consistent with accepted scientific principles, literature, and data. Established precedent for similar events in other systems was found in the scientific literature and thermodynamic analysis found that the postulated reactions were not only energetically favorable, but produced large driving forces. The hydrogen activity or fugacity required for the reactions to be at equilibrium was determined to indicate the propensity for hydrogen evolution, absorption, and hydride nucleation. The influence of processing conditions and kinetics on the proximity of hydrogen surface coverage to these theoretical values is discussed. This examination found that the hypothesis of hydrogen absorption during SRF processing is consistent with published scientific literature and thermodynamic principles. PMID:27134791

Modeling of potential TAE-induced beam ion loss from NSTX-U plasmas

NASA Astrophysics Data System (ADS)

Darrow, Douglass; Fredrickson, Eric; Podesta, Mario; White, Roscoe; Liu, Deyong

2015-11-01

NSTX-U will add three additional neutral beam sources, whose tangency radii of 1.1, 1.2, and 1.3 m, are significantly larger than the 0.5, 0.6, and 0.7 m tangency radii of the neutral beams previously used in NSTX. These latter beams will also be used in NSTX-U. Here, we attempt to formulate an estimate of the propensity of the beam ions from all the various sources to be lost under a range of NSTX-U plasma conditions. This estimation is based upon TRANSP calculations of beam ion deposition in phase space, and the location of the FLR-corrected loss boundary in that phase space. Since TAEs were a prominent driver of beam ion loss in NSTX, we incorporate their effects through the following process: NOVA modeling of TAEs in the anticipated NSTX-U plasma conditions gives the mode numbers, frequencies, and mode structures that are likely to occur. Using this information as inputs to the guiding center ORBIT code, it is possible to find resonant surfaces in the same phase space along which beam ions would be able to diffuse under the influence of the modes. The degree to which these resonant surfaces intersect both the beam deposition volume and the orbit loss boundary should then give a sense of the propensity of that beam population to be lost from the plasma. Work supported by US DOE contracts DE-AC0209CH11466, DE-FG02-06ER54867, and DE-FG03-02ER54681.

Evaluation of a Powered Stapler System with Gripping Surface Technology on Surgical Interventions Required During Laparoscopic Sleeve Gastrectomy.

PubMed

Fegelman, Elliott; Knippenberg, Susan; Schwiers, Michael; Stefanidis, Dimitrios; Gersin, Keith S; Scott, John D; Fernandez, Adolfo Z

2017-05-01

Transection of gastric tissue during laparoscopic sleeve gastrectomy (LSG) can be challenging. Reinforcing the staple line may decrease the incidence of issues requiring intervention. The objective of this study was to compare the number of intraoperative surgical interventions for a surgical stapler and reload system with Gripping Surface Technology (GST) to standard reloads in patients who underwent LSG. Patients who underwent elective LSG were enrolled. The study was conducted in two stages. For Stage 1, procedures were performed using a powered stapler and standard reloads. For Stage 2, a reload system with GST was used. The primary endpoint was surgical interventions for bleeding and/or staple line issues during transection of the greater curvature of the stomach. Propensity score matching was applied to create two groups similar in baseline characteristics and risk factors. A total of 111 subjects were enrolled across four centers. Propensity-matched procedures were completed with the standard (n = 38) or GST reloads (n = 38). The mean number of interventions in the standard group was 1.9 (1.29) versus 1.1 (1.45) in the GST group. Nonparametric comparisons were statistically significant, indicating a reduction in the distribution of interventions for GST subjects (P = .0036 for matched pair data). Tissue slippage during transection was low for both groups. Intraoperative leak testing was negative in all procedures, and no procedures were converted to open. Use of the GST stapling system reduces the need for staple line interventions in LSG. Both stapling systems had an acceptable safety profile.

Microspectroscopic imaging and characterization of individually identified ice nucleating particles from a case field study

DOE PAGES

Knopf, Daniel A.; Alpert, P. A.; Wang, B.; ...

2014-08-11

The effect of anthropogenic and biogenic organic particles on atmospheric glaciation processes is poorly understood. We use an optical microscopy setup to identify the ice nuclei (IN) active in immersion freezing (IMF) and deposition ice nucleation within a large population of particles collected on a substrate from an ambient environment in central California dominated by urban and marine aerosols. Multimodal microspectroscopy methods are applied to characterize the physicochemical properties and mixing state of the individual IN and particle populations to identify particle-type classes. The temperature onsets of water uptake occurred between 235 and 257 K at subsaturated conditions, and themore » onsets of IMF proceeded at subsaturated and saturated conditions for 235–247 K, relevant for ice nucleation in mixed-phase clouds. Particles also took up water and nucleated ice between 226 and 235 K and acted as deposition IN with onset temperatures below 226 K, a temperature range relevant to cirrus cloud formation. The identified IN belong to the most common particle-type classes observed in the field samples: organic coated sea salt and Na-rich, secondary, and refractory carbonaceous particles. Based on these observations, we suggest that the IN are not always particles with unique chemical composition and exceptional ice nucleation propensity; rather, they are common particles in the ambient particle population. Lastly, the results suggest that particle-type abundance and total particle surface area are also crucial factors, in addition to particle-type ice nucleation efficiency, in determining ice formation within the particle population.« less

Unsaturated flow processes in structurally-variable pathways in wildfire-affected soils and ash

NASA Astrophysics Data System (ADS)

Ebel, B. A.

2016-12-01

Prediction of flash flood and debris flow generation in wildfire-affected soils and ash hinges on understanding unsaturated flow processes. Water resources issues, such as groundwater recharge, also rely on our ability to quantify subsurface flow. Soil-hydraulic property data provide insight into unsaturated flow processes and timescales. A literature review and synthesis of existing data from the literature for wildfire-affected soils, including ash and unburned soils, facilitated calculating metrics and timescales of hydrologic response related to infiltration and surface runoff generation. Sorptivity (S) and the Green-Ampt wetting front parameter (Ψf) were significantly lower in burned soils compared to unburned soils, while field-saturated hydraulic conductivity (Kfs) was not significantly different. The magnitude and duration of the influence of capillarity was substantially reduced in burned soils, leading to faster ponding times in response to rainfall. Ash had large values of S and Kfs compared to unburned and burned soils but intermediate values of Ψf, suggesting that ash has long ponding times in response to rainfall. The ratio of S2/Kfs was nearly constant ( 100 mm) for unburned soils, but was more variable in burned soils. Post-wildfire changes in this ratio suggested that unburned soils had a balance between gravity and capillarity contributions to infiltration, which may depend on soil organic matter, while burning shifted infiltration more towards gravity contributions by reducing S. Taken together, the changes in post-wildfire soil-hydraulic properties increased the propensity for surface runoff generation and may have enhanced subsurface preferential flow through pathways altered by wildfire.

Dynamic characteristics of tweeting and tweet topics

NASA Astrophysics Data System (ADS)

Kwon, Hyun Woong; Choi, M. Y.; Kim, Ho Sung; Lee, Keumsook

2012-02-01

Twitter, having more than 200 million world users and more than 4 million Korean users, is still growing fast. Because Twitter users can `tweet' about any topic within the 140-character limit, and other users who follow the users and see the tweets can `retweet' them, Twitter is regarded as a new medium of transferring and sharing information. Nevertheless, the propensities of Twitter users to tweet or to retweet still remain unclear. In order to investigate these propensities, we propose a simple model for the dynamics of the total number of tweets about specific topics. We then observe that the topics can be categorized into three kinds according to predictability and sustainability: predictable events, unpredictable events, and sustainable events. Comparing model results with real data, we infer the tweet propensities motivated by external causes as well as retweet propensities.

Non-Elective Paraesophageal Hernia Repair Portends Worse Outcomes in Comparable Patients: a Propensity-Adjusted Analysis.

PubMed

Tam, Vernissia; Luketich, James D; Winger, Daniel G; Sarkaria, Inderpal S; Levy, Ryan M; Christie, Neil A; Awais, Omar; Shende, Manisha R; Nason, Katie S

2017-01-01

Patients undergoing non-elective paraesophageal hernia repair (PEHR) have worse perioperative outcomes. Because they are usually older and sicker, however, these patients may be more prone to adverse events, independent of surgical urgency. Our study aimed to determine whether non-elective PEHR is associated with differential postoperative outcome compared to elective repair, using propensity-score weighting. We abstracted data for patients undergoing PEHR (n = 924; non-elective n = 171 (19 %); 1997-2010). Using boosted regression, we generated a propensity-weighted dataset. Odds of 30-day/in-hospital mortality and major complications after non-elective surgery were determined. Patients undergoing non-elective repair were significantly older, had more adverse prognostic factors, and significantly more major complications (38 versus 18 %; p < 0.001) and death (8 versus 1 %; p < 0.001). After propensity weighting, median absolute percentage bias across 28 propensity-score variables improved from 19 % (significant imbalance) to 5.6 % (well-balanced). After adjusting propensity-weighted data for age and comorbidity score, odds of major complications were still nearly two times greater (OR 1.67, CI 1.07-2.61) and mortality nearly three times greater (OR 2.74, CI 0.93-8.1) than for elective repair. Even after balancing significant differences in baseline characteristics, non-elective PEHR was associated with worse outcomes than elective repair. Symptomatic patients should be referred for elective repair by experienced surgeons.

Centrifugal air-assisted melt agglomeration for fast-release "granulet" design.

PubMed

Wong, Tin Wui; Musa, Nafisah

2012-07-01

Conventional melt pelletization and granulation processes produce round and dense, and irregularly shaped but porous agglomerates respectively. This study aimed to design centrifugal air-assisted melt agglomeration technology for manufacture of spherical and yet porous "granulets" for ease of downstream manufacturing and enhancing drug release. A bladeless agglomerator, which utilized shear-free air stream to mass the powder mixture of lactose filler, polyethylene glycol binder and poorly water-soluble tolbutamide drug into "granulets", was developed. The inclination angle and number of vane, air-impermeable surface area of air guide, processing temperature, binder content and molecular weight were investigated with reference to "granulet" size, shape, texture and drug release properties. Unlike fluid-bed melt agglomeration with vertical processing air flow, the air stream in the present technology moved centrifugally to roll the processing mass into spherical but porous "granulets" with a drug release propensity higher than physical powder mixture, unprocessed drug and dense pellets prepared using high shear mixer. The fast-release attribute of "granulets" was ascribed to porous matrix formed with a high level of polyethylene glycol as solubilizer. The agglomeration and drug release outcomes of centrifugal air-assisted technology are unmet by the existing high shear and fluid-bed melt agglomeration techniques. Copyright © 2012 Elsevier B.V. All rights reserved.

Microplastics Alter the Properties and Sinking Rates of Zooplankton Faecal Pellets.

PubMed

Cole, Matthew; Lindeque, Penelope K; Fileman, Elaine; Clark, James; Lewis, Ceri; Halsband, Claudia; Galloway, Tamara S

2016-03-15

Plastic debris is a widespread contaminant, prevalent in aquatic ecosystems across the globe. Zooplankton readily ingest microscopic plastic (microplastic, < 1 mm), which are later egested within their faecal pellets. These pellets are a source of food for marine organisms, and contribute to the oceanic vertical flux of particulate organic matter as part of the biological pump. The effects of microplastics on faecal pellet properties are currently unknown. Here we test the hypotheses that (1) faecal pellets are a vector for transport of microplastics, (2) polystyrene microplastics can alter the properties and sinking rates of zooplankton egests and, (3) faecal pellets can facilitate the transfer of plastics to coprophagous biota. Following exposure to 20.6 μm polystyrene microplastics (1000 microplastics mL(-1)) and natural prey (∼1650 algae mL(-1)) the copepod Calanus helgolandicus egested faecal pellets with significantly (P < 0.001) reduced densities, a 2.25-fold reduction in sinking rates, and a higher propensity for fragmentation. We further show that microplastics, encapsulated within egests of the copepod Centropages typicus, could be transferred to C. helgolandicus via coprophagy. Our results support the proposal that sinking faecal matter represents a mechanism by which floating plastics can be vertically transported away from surface waters.

An Ribonuclease T2 Family Protein Modulates Acinetobacter baumannii Abiotic Surface Colonization

PubMed Central

Jacobs, Anna C.; Blanchard, Catlyn E.; Catherman, Seana C.; Dunman, Paul M.; Murata, Yoshihiko

2014-01-01

Acinetobacter baumannii is an emerging bacterial pathogen of considerable medical concern. The organism's transmission and ability to cause disease has been associated with its propensity to colonize and form biofilms on abiotic surfaces in health care settings. To better understand the genetic determinants that affect biomaterial attachment, we performed a transposon mutagenesis analysis of abiotic surface-colonization using A. baumannii strain 98-37-09. Disruption of an RNase T2 family gene was found to limit the organism's ability to colonize polystyrene, polypropylene, glass, and stainless steel surfaces. DNA microarray analyses revealed that in comparison to wild type and complemented cells, the RNase T2 family mutant exhibited reduced expression of 29 genes, 15 of which are predicted to be associated with bacterial attachment and surface-associated motility. Motility assays confirmed that RNase T2 mutant displays a severe motility defect. Taken together, our results indicate that the RNase T2 family protein identified in this study is a positive regulator of A. baumannii's ability to colonize inanimate surfaces and motility. Moreover, the enzyme may be an effective target for the intervention of biomaterial colonization, and consequently limit the organism's transmission within the hospital setting. PMID:24489668

Residue-Specific α-Helix Propensities from Molecular Simulation

PubMed Central

Best, Robert B.; de Sancho, David; Mittal, Jeetain

2012-01-01

Formation of α-helices is a fundamental process in protein folding and assembly. By studying helix formation in molecular simulations of a series of alanine-based peptides, we obtain the temperature-dependent α-helix propensities of all 20 naturally occurring residues with two recent additive force fields, Amber ff03w and Amber ff99SB∗. Encouragingly, we find that the overall helix propensity of many residues is captured well by both energy functions, with Amber ff99SB∗ being more accurate. Nonetheless, there are some residues that deviate considerably from experiment, which can be attributed to two aspects of the energy function: i), variations of the charge model used to determine the atomic partial charges, with residues whose backbone charges differ most from alanine tending to have the largest error; ii), side-chain torsion potentials, as illustrated by the effect of modifications to the torsion angles of I, L, D, N. We find that constrained refitting of residue charges for charged residues in Amber ff99SB∗ significantly improves their helix propensity. The resulting parameters should more faithfully reproduce helix propensities in simulations of protein folding and disordered proteins. PMID:22455930

Lane-changing model with dynamic consideration of driver's propensity

NASA Astrophysics Data System (ADS)

Wang, Xiaoyuan; Wang, Jianqiang; Zhang, Jinglei; Ban, Xuegang Jeff

2015-07-01

Lane-changing is the driver's selection result of the satisfaction degree in different lane driving conditions. There are many different factors influencing lane-changing behavior, such as diversity, randomicity and difficulty of measurement. So it is hard to accurately reflect the uncertainty of drivers' lane-changing behavior. As a result, the research of lane-changing models is behind that of car-following models. Driver's propensity is her/his emotion state or the corresponding preference of a decision or action toward the real objective traffic situations under the influence of various dynamic factors. It represents the psychological characteristics of the driver in the process of vehicle operation and movement. It is an important factor to influence lane-changing. In this paper, dynamic recognition of driver's propensity is considered during simulation based on its time-varying discipline and the analysis of the driver's psycho-physic characteristics. The Analytic Hierarchy Process (AHP) method is used to quantify the hierarchy of driver's dynamic lane-changing decision-making process, especially the influence of the propensity. The model is validated using real data. Test results show that the developed lane-changing model with the dynamic consideration of a driver's time-varying propensity and the AHP method are feasible and with improved accuracy.

Propensity score estimation: neural networks, support vector machines, decision trees (CART), and meta-classifiers as alternatives to logistic regression.

PubMed

Westreich, Daniel; Lessler, Justin; Funk, Michele Jonsson

2010-08-01

Propensity scores for the analysis of observational data are typically estimated using logistic regression. Our objective in this review was to assess machine learning alternatives to logistic regression, which may accomplish the same goals but with fewer assumptions or greater accuracy. We identified alternative methods for propensity score estimation and/or classification from the public health, biostatistics, discrete mathematics, and computer science literature, and evaluated these algorithms for applicability to the problem of propensity score estimation, potential advantages over logistic regression, and ease of use. We identified four techniques as alternatives to logistic regression: neural networks, support vector machines, decision trees (classification and regression trees [CART]), and meta-classifiers (in particular, boosting). Although the assumptions of logistic regression are well understood, those assumptions are frequently ignored. All four alternatives have advantages and disadvantages compared with logistic regression. Boosting (meta-classifiers) and, to a lesser extent, decision trees (particularly CART), appear to be most promising for use in the context of propensity score analysis, but extensive simulation studies are needed to establish their utility in practice. Copyright (c) 2010 Elsevier Inc. All rights reserved.

The decomposition of vegetation and soil in marginal peat-forming landscapes: climate simulations to quantify gaseous and dissolved carbon fluxes and the effects on peat accumulation and drinking water treatment

NASA Astrophysics Data System (ADS)

Ritson, J.; Bell, M.; Clark, J. M.; Graham, N.; Templeton, M.; Brazier, R.; Verhoef, A.; Freeman, C.

2013-12-01

Peatlands in the UK represent a large proportion of the soil carbon store, however there is concern that some systems may be switching from sinks to sources of carbon. The accumulation of organic material in peatlands results from the slow rates of decomposition typically occurring in these regions. Climate change may lead to faster decomposition which, if not matched by an equivalent increase in net primary productivity and litter fall, may tip the balance between source and sink. Recent trends have seen a greater flux of dissolved organic matter (DOM) from peatlands to surface waters and a change in DOM character, presenting challenges to water treatment, for example in terms of increased production of disinfectant by-products (DBPs). Peat systems border a large proportion of reservoirs in the UK so uncertainty regarding DOM quantity and quality is a concern for water utilities. This study considered five peatland vegetation types (Sphagnum spp., Calluna vulgaris, Molinea caerulea, peat soil and mixed litter) collected from the Exmoor National Park, UK where it is hypothesised that peat formation may be strongly affected by future changes to climate. A factorial experiment design to simulate climate was used, considering vegetation type, temperature and rainfall amount using a current baseline and predictions from the UKCP09 model. Gaseous fluxes of carbon were monitored over a two month period to quantify the effect on carbon mineralisation rates while 13C NMR analysis was employed to track which classes of compounds decayed preferentially. The DOM collected was characterised using UV and fluorescence techniques before being subject to standard drinking water treatment processes (coagulation/flocculation followed by chlorination). The effect of the experimental factors on DOM amenability to removal and propensity to form DBPs was then considered, with both trihalomethane (THM) and haloacetonitrile (HAN) DBP classes monitored. Initial results have shown a statistically significant (Mann-Whitney U) difference in THM formation (p<0.05) as well as the amount of DOM produced and specific UV absorption at 254nm (p<0.01) between vegetation classes.

The Propensity Score Analytical Framework: An Overview and Institutional Research Example

ERIC Educational Resources Information Center

Herzog, Serge

2014-01-01

Estimating the effect of campus math tutoring support, this study demonstrates the use of propensity score weighted and matched-data analysis and examines the correspondence with results from parametric regression analysis.

Structure, properties, and surfactant adsorption behavior of fly ash carbon

NASA Astrophysics Data System (ADS)

Kulaots, Indrek

The objective of this research was to suggest methods by which certain problems associated with use of coal fly ash as a pozzolanic agent in concrete mixtures could be alleviated, guided by a better characterization of fly ash properties. A sample suite of eighty fly ashes was gathered from utilities across the world (mainly US-based) and included ashes from coals ranging in rank from bituminous to lignite. The widely used foam index test is used to characterize ashes with respect to their propensity to adsorb surfactants (called Air Entraining Admixtures or AEAs) used to impart freeze-thaw resistance to concrete. In ash-containing concrete mixtures, AEAs are adsorbed from the polar concrete-water solution onto non-polar unburned carbon surfaces in the ash. The AEA uptake by fly ashes only crudely correlates with the amount of carbon in the fly ash, because carbon surface area, accessibility and polarity all play a role in determining adsorption capacities. Fly ash carbon particle size distribution is also a key factor. Fine carbon particles in fly ash fractions of <106mum are responsible for about 90% of surfactant adsorption capacity. Surfactant adsorption on fly ash carbon is, in the foam index test, a dynamic process. The time of the test (typically <10 minutes) is not long enough to permit penetration of small porosity by the relatively large AEA molecules, and only the most readily available adsorption surface near the geometrical surface of the carbon particles is utilized. The nature of the foam index test was also examined, and it is recommended that a more standardized test procedure based upon pure reagents be adopted for examining the nature of fly ashes. Several possible reagents were identified. Room temperature fly ash ozonation is a powerful technique that allows increasing fly ash surface polarity in a relatively short time and thus is very effective for decreasing the AEA uptake capacity. Depending on the ozone input concentration, sample amount and contact time, surfactant uptake capacity decreases by a factor of two or more following reaction of only 0--1g O3/kg-ash, bringing many ashes into compliance with AEA uptake requirements.

Assessment of Tablet Surface Hardness by Laser Ablation and Its Correlation With the Erosion Tendency of Core Tablets.

PubMed

Narang, Ajit S; Breckenridge, Lydia; Guo, Hang; Wang, Jennifer; Wolf, Abraham Avi; Desai, Divyakant; Varia, Sailesh; Badawy, Sherif

2017-01-01

Surface erosion of uncoated tablets results in processing problems such as dusting and defects during coating and is governed by the strength of particle bonding on tablet surface. In this study, the correlation between dusting tendency of tablets in a coating pan with friability and laser ablation surface hardness was assessed using tablets containing different concentrations of magnesium stearate and tartaric acid. Surface erosion propensity of different batches was evaluated by assessing their dusting tendency in the coating pan. In addition, all tablets were analyzed for crushing strength, friability, modified friability test using baffles in the friability apparatus, and weight loss after laser ablation. Tablets with similar crushing strength showed differences in their surface erosion and dusting tendency when rotated in a coating pan. These differences did not correlate well with tablet crushing strength or friability but did show reasonably good correlation with mass loss after laser ablation. These results suggest that tablet surface mass loss by laser ablation can be used as a minipiloting (small-scale) tool to assess tablet surface properties during early stages of drug product development to assess the risk of potential large-scale manufacturing issues. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

Cell density-dependent differential proliferation of neural stem cells on omnidirectional nanopore-arrayed surface.

PubMed

Cha, Kyoung Je; Kong, Sun-Young; Lee, Ji Soo; Kim, Hyung Woo; Shin, Jae-Yeon; La, Moonwoo; Han, Byung Woo; Kim, Dong Sung; Kim, Hyun-Jung

2017-10-12

Recently, the importance of surface nanotopography in the determination of stem cell fate and behavior has been revealed. In the current study, we generated polystyrene cell-culture dishes with an omnidirectional nanopore arrayed surface (ONAS) (diameter: 200 nm, depth: 500 nm, center-to-center distance: 500 nm) and investigated the effects of nanotopography on rat neural stem cells (NSCs). NSCs cultured on ONAS proliferated better than those on the flat surface when cell density was low and showed less spontaneous differentiation during proliferation in the presence of mitogens. Interestingly, NSCs cultured on ONAS at clonal density demonstrated a propensity to generate neurospheres, whereas those on the flat surface migrated out, proliferated as individuals, and spread out to attach to the surface. However, the differential patterns of proliferation were cell density-dependent since the distinct phenomena were lost when cell density was increased. ONAS modulated cytoskeletal reorganization and inhibited formation of focal adhesion, which is generally observed in NSCs grown on flat surfaces. ONAS appeared to reinforce NSC-NSC interaction, restricted individual cell migration and prohibited NSC attachment to the nanopore surface. These data demonstrate that ONAS maintains NSCs as undifferentiated while retaining multipotency and is a better topography for culturing low density NSCs.

Myopia and cognitive dysfunction among elderly Chinese adults: a propensity score matching analysis.

PubMed

Sun, Hong-Peng; Liu, Hu; Xu, Yong; Pan, Chen-Wei

2016-03-01

The association between myopia and cognitive dysfunction among elderly adults was assessed by applying a Propensity Score Matching (PSM) approach. This is a statistical method which allows investigators to estimate causal treatment effects using observational or nonrandomised data. The study was designed as a community-based cross-sectional study based on a Chinese cohort aged 60 years or older in China. Objective refraction was measured using an autorefractor and subjective refraction was used to refine vision, using the results of the objective refraction as the starting point. Myopia was defined as a spherical equivalent value of less than -0.50 dioptre (D) in the right eye. The Abbreviated Mental Test (AMT) was used for cognitive assessment. The propensity scores for myopia were formulated using 13 potential confounders. We matched the propensity scores for subjects with and without myopia within a caliper of 0.01 of logit function of propensity scores. About 4123 elderly adults who successfully completed the AMT were included in this analysis. The odds ratio (OR) of cognitive dysfunction for myopia before matching was 1.98 (95% confidence interval [CI] 1.61, 2.44; p < 0.001). There were significant covariate imbalances between comparison groups and after propensity score matching, covariate imbalance was significantly reduced. After propensity score matching, the OR of cognitive dysfunction was marginally significant and the magnitude of association was reduced (OR: 1.31 95% CI 1.00, 1.71; p = 0.05). Traditional multivariate logistic regression modelling found an OR of 1.52 (95% CI 1.23, 2.06; p < 0.001) after adjusting for the 13 potential confounders. Myopia was associated with a higher prevalence of cognitive dysfunction among elderly Chinese aged 60 years or older in China. The PSM approach may be a useful method to address selection bias in observational studies when randomised trials cannot ethically be conducted. © 2015 The Authors Ophthalmic & Physiological Optics © 2015 The College of Optometrists.

Using NMR chemical shifts to calculate the propensity for structural order and disorder in proteins.

PubMed

Tamiola, Kamil; Mulder, Frans A A

2012-10-01

NMR spectroscopy offers the unique possibility to relate the structural propensities of disordered proteins and loop segments of folded peptides to biological function and aggregation behaviour. Backbone chemical shifts are ideally suited for this task, provided that appropriate reference data are available and idiosyncratic sensitivity of backbone chemical shifts to structural information is treated in a sensible manner. In the present paper, we describe methods to detect structural protein changes from chemical shifts, and present an online tool [ncSPC (neighbour-corrected Structural Propensity Calculator)], which unites aspects of several current approaches. Examples of structural propensity calculations are given for two well-characterized systems, namely the binding of α-synuclein to micelles and light activation of photoactive yellow protein. These examples spotlight the great power of NMR chemical shift analysis for the quantitative assessment of protein disorder at the atomic level, and further our understanding of biologically important problems.

Environmental risk perception, environmental concern and propensity to participate in organic farming programmes.

PubMed

Toma, Luiza; Mathijs, Erik

2007-04-01

This paper aims to identify the factors underlying farmers' propensity to participate in organic farming programmes in a Romanian rural region that confronts non-point source pollution. For this, we employ structural equation modelling with latent variables using a specific data set collected through an agri-environmental farm survey in 2001. The model includes one 'behavioural intention' latent variable ('propensity to participate in organic farming programmes') and five 'attitude' and 'socio-economic' latent variables ('socio-demographic characteristics', 'economic characteristics', 'agri-environmental information access', 'environmental risk perception' and 'general environmental concern'). The results indicate that, overall, the model has an adequate fit to the data. All loadings are statistically significant, supporting the theoretical basis for assignment of indicators for each latent variable. The significance tests for the structural model parameters show 'environmental risk perception' as the strongest determinant of farmers' propensity to participate in organic farming programmes.

Alternative reproductive tactics and the propensity of hybridization.

PubMed

Tynkkynen, K; Raatikainen, K J; Häkkilä, M; Haukilehto, E; Kotiaho, J S

2009-12-01

One explanation for hybridization between species is the fitness benefits it occasionally confers to the hybridizing individuals. This explanation is possible in species that have evolved alternative male reproductive tactics: individuals with inferior tactics might be more prone to hybridization provided it increases their reproductive success and fitness. Here we experimentally tested whether the propensity of hybridization in the wild depends on male reproductive tactic in Calopteryx splendens damselflies. Counter to our expectation, it was males adopting the superior reproductive tactic (territoriality) that had greatest propensity to hybridize than males adopting the inferior tactics (sneakers and floaters). Moreover, among the territorial males, the most ornamented males had greatest propensity to hybridize whereas the pattern was reversed in the sneaker males. Our results suggest that there is fluctuating selection on male mate discrimination against heterospecific females depending on both ornament size and the male's reproductive tactic.

Dissolved organic carbon concentrations and compositions, and trihalomethane formation potentials in waters from agricultural peat soils, Sacramento-San Joaquin Delta, California; implications for drinking-water quality

USGS Publications Warehouse

Fujii, Roger; Ranalli, Anthony J.; Aiken, George R.; Bergamaschi, Brian A.

1998-01-01

Water exported from the Sacramento-San Joaquin River delta (Delta) is an important drinking-water source for more than 20 million people in California. At times, this water contains elevated concentrations of dissolved organic carbon and bromide, and exceeds the U.S. Environmental Protection Agency's maximum contaminant level for trihalomethanes of 0.100 milligrams per liter if chlorinated for drinking water. About 20 to 50 percent of the trihalomethane precursors to Delta waters originates from drainage water from peat soils on Delta islands. This report elucidates some of the factors and processes controlling and affecting the concentration and quality of dissolved organic carbon released from peat soils and relates the propensity of dissolved organic carbon to form trihalomethanes to its chemical composition.Soil water was sampled from near-surface, oxidized, well-decomposed peat soil (upper soil zone) and deeper, reduced, fibrous peat soil (lower soil zone) from one agricultural field in the west central Delta over 1 year. Concentrations of dissolved organic carbon in the upper soil zone were highly variable, with median concentrations ranging from 46.4 to 83.2 milligrams per liter. Concentrations of dissolved organic carbon in samples from the lower soil zone were much less variable and generally slightly higher than samples from the upper soil zone, with median concentrations ranging from 49.3 to 82.3 milligrams per liter. The dissolved organic carbon from the lower soil zone had significantly higher aromaticity (as measured by specific ultraviolet absorbance) and contained significantly greater amounts of aromatic humic substances (as measured by XAD resin fractionation and carbon-13 nuclear magnetic resonance analysis of XAD isolates) than the dissolved organic carbon from the upper soil zone. These results support the conclusion that more aromatic forms of dissolved organic carbon are produced under anaerobic conditions compared to aerobic conditions. Dissolved organic carbon concentration, trihalomethane formation potential, and ultraviolet absorbance were all highly correlated, showing that trihalomethane precursors increased with increasing dissolved organic carbon and ultraviolet absorbance for whole water samples. Contrary to the generally accepted conceptual model for trihalomethane formation that assumes that aromatic forms of carbon are primary precursors to trihalomethanes, results from this study indicate that dissolved organic carbon aromaticity appears unrelated to trihalomethane formation on a carbon-normalized basis. Thus, dissolved organic carbon aromaticity alone cannot fully explain or predict trihalomethane precursor content, and further investigation of aromatic and nonaromatic forms of carbon will be needed to better identify trihalomethane precursors.

A propensity scoring approach to characterizing the effects of maternal smoking during pregnancy on offspring's initial responses to cigarettes and alcohol

PubMed Central

Bidwell, L. Cinnamon; Palmer, Rohan H.C.; Brick, Leslie; Madden, Pamela A.F.; Heath, Andrew C.; Knopik, Valerie S.

2016-01-01

When examining the effects of prenatal exposure to maternal smoking during pregnancy (MSDP) on later offspring substance use, it is critical to consider familial environments confounded with MSDP. The purpose of this study was to examine the effect of MSDP on offspring's initial reactions to cigarettes and alcohol, which are indicators of future substance-use related problems. We tested these effects using two propensity score approaches (1) by controlling for confounding using the MSDP propensity score and 2) examining effects of MSDP across the MSDP risk distribution by grouping individuals into quantiles based on their MSDP propensity score. This study used data from 829 unrelated mothers with a reported lifetime history of smoking to determine the propensity for smoking only during their first trimester (MSDP-E) or throughout their entire pregnancy (MSDP-T). Propensity score analyses focused on the offspring (N=1616 female twins) of a large subset of these mothers. We examined the effects of levels of MSDP-E/T on offspring initial reactions to their first experiences with alcohol and cigarettes, across the distribution of liability for MSDP-E/T. MSDP-E/T emerged as significant predictors of offspring reactions to alcohol and cigarettes, but the effects were confounded by the familial liability for MSDP. Further, the unique MSDP effects that emerged were not uniform across the MSDP familial risk distribution. Our findings underscore the importance of properly accounting for correlated familial risk factors when examining the effects of MSDP on substance related outcomes. PMID:27098899

Scaling Flight Tests of Unmanned Air Vehicles

DTIC Science & Technology

2006-09-01

Figure Page Figure 1. Scaled Vehicle used to test Roll over propensity of automobiles . .................. 22 Figure 2. “Davicar...propensity of automobiles . In other research carried out at the University of Delft, Netherlands, the project DAVINCI was developed for

Wide-line NMR and DSC studies on intrinsically disordered p53 transactivation domain and its helically pre-structured segment

PubMed Central

Tompa, Peter; Han, Kyou-Hoon; Bokor, Mónika; Kamasa, Pawel; Tantos, Ágnes; Fritz, Beáta; Kim, Do-Hyoung; Lee, Chewook; Verebélyi, Tamás; Tompa, Kálmán

2016-01-01

Wide-line 1H NMR intensity and differential scanning calorimetry measurements were carried out on the intrinsically disordered 73-residue full transactivation domain (TAD) of the p53 tumor suppressor protein and two peptides: one a wild type p53 TAD peptide with a helix pre-structuring property, and a mutant peptide with a disabled helix-forming propensity. Measurements were carried out in order to characterize their water and ion binding characteristics. By quantifying the number of hydrate water molecules, we provide a microscopic description for the interactions of water with a wild-type p53 TAD and two p53 TAD peptides. The results provide direct evidence that intrinsically disordered proteins (IDPs) and a less structured peptide not only have a higher hydration capacity than globular proteins, but are also able to bind a larger amount of charged solute ions. [BMB Reports 2016; 49(9): 497-501] PMID:27418282

Beneficial Autoimmunity at Body Surfaces – Immune Surveillance and Rapid Type 2 Immunity Regulate Tissue Homeostasis and Cancer

PubMed Central

Dalessandri, Tim; Strid, Jessica

2014-01-01

Epithelial cells (ECs) line body surface tissues and provide a physicochemical barrier to the external environment. Frequent microbial and non-microbial challenges such as those imposed by mechanical disruption, injury or exposure to noxious environmental substances including chemicals, carcinogens, ultraviolet-irradiation, or toxins cause activation of ECs with release of cytokines and chemokines as well as alterations in the expression of cell-surface ligands. Such display of epithelial stress is rapidly sensed by tissue-resident immunocytes, which can directly interact with self-moieties on ECs and initiate both local and systemic immune responses. ECs are thus key drivers of immune surveillance at body surface tissues. However, ECs have a propensity to drive type 2 immunity (rather than type 1) upon non-invasive challenge or stress – a type of immunity whose regulation and function still remain enigmatic. Here, we review the induction and possible role of type 2 immunity in epithelial tissues and propose that rapid immune surveillance and type 2 immunity are key regulators of tissue homeostasis and carcinogenesis. PMID:25101088

Reaction of methyl formate with VC(1 0 0) and TiC(1 0 0) surfaces

NASA Astrophysics Data System (ADS)

Frantz, Peter; Kim, Hyun I.; Didziulis, Stephen V.; Li, Shuang; Chen, Zhiying; Perry, Scott S.

2005-12-01

The chemistry of the (1 0 0) surface of the tribologically important materials vanadium carbide (VC) and titanium carbide (TiC) with methyl formate (CH 3OCHO) has been studied with X-ray photoelectron spectroscopy (XPS), high resolution electron energy loss spectroscopy (HREELS), and temperature programmed desorption (TPD). The molecule reacts with each surface at temperatures below 150 K, although the extent of reaction is greater on the TiC surface. XPS and HREELS results indicate that the first step in this chemistry is the cleavage of the CH 3O-CHO bond, generating surface methoxy groups (CH 3O-) and either carbon monoxide on VC or a formyl (CHO) group on TiC. The methoxy group reacts further on both surfaces via pathways expected based on previous methanol adsorption studies, primarily decomposing through a formyl intermediate on VC to generate formaldehyde and evolving methanol on TiC. The formyl group formed directly from methyl formate on TiC enables the production and evolution of formaldehyde, and also appears to break down further to the elements. These results indicate a propensity for these carbides to react with esters, leading potentially to the beneficial formation of friction lowering surface films or the deleterious degradation of ester-based lubricants.

Propensity of bond exchange as a window into the mechanical properties of metallic glasses

NASA Astrophysics Data System (ADS)

Jiao, W.; Wang, X. L.; Lan, S.; Pan, S. P.; Lu, Z. P.

2015-02-01

We investigated the mechanical properties of Zr-Cu-Al bulk metallic glasses, by compression experiment and molecular dynamics simulations. From the simulation, we found that the large, solvent atom, Zr, has high propensity of bond exchange compared to those of the smaller solute atoms. The difference in bond exchange is consistent with the observed disparity in mechanical behaviors: Zr-rich metallic glass exhibits low elastic modulus and large plastic strain. X-ray photoelectron spectroscopy measurements suggest that the increased propensity in bond exchange is related to the softening of Zr bonds with increasing Zr content.

Unified Description of Inelastic Propensity Rules for Electron Transport through Nanoscale Junctions

NASA Astrophysics Data System (ADS)

Paulsson, Magnus; Frederiksen, Thomas; Ueba, Hiromu; Lorente, Nicolás; Brandbyge, Mads

2008-06-01

We present a method to analyze the results of first-principles based calculations of electronic currents including inelastic electron-phonon effects. This method allows us to determine the electronic and vibrational symmetries in play, and hence to obtain the so-called propensity rules for the studied systems. We show that only a few scattering states—namely those belonging to the most transmitting eigenchannels—need to be considered for a complete description of the electron transport. We apply the method on first-principles calculations of four different systems and obtain the propensity rules in each case.

Assimilation of enterprise technology upgrades: a factor-based study

NASA Astrophysics Data System (ADS)

Claybaugh, Craig C.; Ramamurthy, Keshavamurthy; Haseman, William D.

2017-02-01

The purpose of this study is to gain a better understanding of the differences in the propensity of firms to initiate and commit to the assimilation of an enterprise technology upgrade. A research model is proposed that examines the influences that four technological and four organisational factors have on predicting assimilation of a technology upgrade. Results show that firms with a greater propensity to assimilate the new enterprise resource planning (ERP) version have a higher assessment of relative advantage, IS technical competence, and the strategic role of IS relative to those firms with a lower propensity to assimilate a new ERP version.

Prognostic score–based balance measures for propensity score methods in comparative effectiveness research

PubMed Central

Stuart, Elizabeth A.; Lee, Brian K.; Leacy, Finbarr P.

2013-01-01

Objective Examining covariate balance is the prescribed method for determining when propensity score methods are successful at reducing bias. This study assessed the performance of various balance measures, including a proposed balance measure based on the prognostic score (also known as the disease-risk score), to determine which balance measures best correlate with bias in the treatment effect estimate. Study Design and Setting The correlations of multiple common balance measures with bias in the treatment effect estimate produced by weighting by the odds, subclassification on the propensity score, and full matching on the propensity score were calculated. Simulated data were used, based on realistic data settings. Settings included both continuous and binary covariates and continuous covariates only. Results The standardized mean difference in prognostic scores, the mean standardized mean difference, and the mean t-statistic all had high correlations with bias in the effect estimate. Overall, prognostic scores displayed the highest correlations of all the balance measures considered. Prognostic score measure performance was generally not affected by model misspecification and performed well under a variety of scenarios. Conclusion Researchers should consider using prognostic score–based balance measures for assessing the performance of propensity score methods for reducing bias in non-experimental studies. PMID:23849158

The use of propensity scores to assess the generalizability of results from randomized trials

PubMed Central

Stuart, Elizabeth A.; Cole, Stephen R.; Bradshaw, Catherine P.; Leaf, Philip J.

2014-01-01

Randomized trials remain the most accepted design for estimating the effects of interventions, but they do not necessarily answer a question of primary interest: Will the program be effective in a target population in which it may be implemented? In other words, are the results generalizable? There has been very little statistical research on how to assess the generalizability, or “external validity,” of randomized trials. We propose the use of propensity-score-based metrics to quantify the similarity of the participants in a randomized trial and a target population. In this setting the propensity score model predicts participation in the randomized trial, given a set of covariates. The resulting propensity scores are used first to quantify the difference between the trial participants and the target population, and then to match, subclassify, or weight the control group outcomes to the population, assessing how well the propensity score-adjusted outcomes track the outcomes actually observed in the population. These metrics can serve as a first step in assessing the generalizability of results from randomized trials to target populations. This paper lays out these ideas, discusses the assumptions underlying the approach, and illustrates the metrics using data on the evaluation of a schoolwide prevention program called Positive Behavioral Interventions and Supports. PMID:24926156

It's all about balance: propensity score matching in the context of complex survey data.

PubMed

Lenis, David; Nguyen, Trang Quynh; Dong, Nianbo; Stuart, Elizabeth A

2017-12-27

Many research studies aim to draw causal inferences using data from large, nationally representative survey samples, and many of these studies use propensity score matching to make those causal inferences as rigorous as possible given the non-experimental nature of the data. However, very few applied studies are careful about incorporating the survey design with the propensity score analysis, which may mean that the results do not generate population inferences. This may be because few methodological studies examine how to best combine these methods. Furthermore, even fewer of them investigate different non-response mechanisms. This study examines methods for handling survey weights in propensity score matching analyses of survey data under different non-response mechanisms. Our main conclusions are: (i) whether the survey weights are incorporated in the estimation of the propensity score does not impact estimation of the population treatment effect, as long as good population treated-comparison balance is achieved on confounders, (ii) survey weights must be used in the outcome analysis, and (iii) the transferring of survey weights (i.e., assigning the weights of the treated units to the comparison units matched to them) can be beneficial under certain non-response mechanisms. © The Author 2017. Published by Oxford University Press. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Taking the Missing Propensity Into Account When Estimating Competence Scores

PubMed Central

Pohl, Steffi; Carstensen, Claus H.

2014-01-01

When competence tests are administered, subjects frequently omit items. These missing responses pose a threat to correctly estimating the proficiency level. Newer model-based approaches aim to take nonignorable missing data processes into account by incorporating a latent missing propensity into the measurement model. Two assumptions are typically made when using these models: (1) The missing propensity is unidimensional and (2) the missing propensity and the ability are bivariate normally distributed. These assumptions may, however, be violated in real data sets and could, thus, pose a threat to the validity of this approach. The present study focuses on modeling competencies in various domains, using data from a school sample (N = 15,396) and an adult sample (N = 7,256) from the National Educational Panel Study. Our interest was to investigate whether violations of unidimensionality and the normal distribution assumption severely affect the performance of the model-based approach in terms of differences in ability estimates. We propose a model with a competence dimension, a unidimensional missing propensity and a distributional assumption more flexible than a multivariate normal. Using this model for ability estimation results in different ability estimates compared with a model ignoring missing responses. Implications for ability estimation in large-scale assessments are discussed. PMID:29795844

Effects of mood induction on consumers with vs. without compulsive buying propensity: an experimental study.

PubMed

Vogt, Sinje; Hunger, Antje; Türpe, Tina; Pietrowsky, Reinhard; Gerlach, Alexander L

2014-12-15

Compulsive buying (CB) is excessive and leads to impairment and distress. Several studies aimed to explore the phenomenology and antecedents of CB, especially affective states. However, these studies mostly used retrospective self-report and mostly focused on compulsive buyers only. Therefore, this study aims to directly compare consumers with CB propensity and controls on experimental proxies of buying behavior and to investigate 1) effects of neutral vs. negative mood inductions and 2) whether mood effects on buying behavior are specific to CB. Forty female consumers with CB propensity and 40 female controls were randomly assigned to a neutral or negative mood induction. Buying related behavior (likelihood to expose oneself to a shopping situation, urge and probability to buy, willingness to pay) was assessed. Consumers with CB propensity differed from controls in all buying behavior aspects except for willingness to pay. Neither main effects of mood nor group×mood interaction effects on buying behavior were found. However, consumers with CB propensity were emotionally more strongly affected by a negative mood induction. Although negative affect has previously been reported to precede buying episodes in CB, our findings do not indicate specific negative mood effects on buying, neither in CB nor in controls. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Association between long work hours and depressive state: a pilot study of propensity score matched Japanese white-collar workers.

PubMed

Uchida, Mitsuo; Morita, Hiroshi

2018-06-01

Although long work hours have been associated with various physical health problems, studies of their association with mental health have yielded inconsistent results, due to differences in study settings, study outcome and/or unmeasured background factors. In this study, we used a propensity score method to evaluate the association between work hours and depressive state. A total of 467 Japanese white-collar workers were surveyed and divided into long and regular work hour groups according to overtime work records. Propensity score matching was performed based on 32 individual background and workplace factors, yielding 74 pairs of propensity-matched subjects. CES-D score, an indicator of depressive state, did not differ significantly among the two groups (p=0.203). However, work motivation, work control, social support and emotional stability correlated with CES-D score. These findings suggest that work control and social support factors are more associated with depressive state than control of work hours. These results also suggest that it is possible to use propensity score matching to evaluate the association between work hours and mental health in occupational study settings. Further studies, in larger populations, are required to determine the association between work hours and mental health parameters.

Tetrahedrality and hydrogen bonds in water

NASA Astrophysics Data System (ADS)

Székely, Eszter; Varga, Imre K.; Baranyai, András

2016-06-01

We carried out extensive calculations of liquid water at different temperatures and pressures using the BK3 model suggested recently [P. T. Kiss and A. Baranyai, J. Chem. Phys. 138, 204507 (2013)]. In particular, we were interested in undercooled regions to observe the propensity of water to form tetrahedral coordination of closest neighbors around a central molecule. We compared the found tetrahedral order with the number of hydrogen bonds and with the partial pair correlation functions unfolded as distributions of the closest, the second closest, etc. neighbors. We found that contrary to the number of hydrogen bonds, tetrahedrality changes substantially with state variables. Not only the number of tetrahedral arrangements increases with lowering the pressure, the density, and the temperature but the domain size of connecting tetrahedral structures as well. The difference in tetrahedrality is very pronounced between the two sides of the Widom line and even more so between the low density amorphous (LDA) and high density amorphous (HDA) phases. We observed that in liquid water and in HDA, the 5th water molecule, contrary to ice and LDA, is positioned between the first and the second coordination shell. We found no convincing evidence of structural heterogeneity or regions referring to structural transition.

In Situ Infrared Spectroscopic Study of Forsterite Carbonation in Wet Supercritical CO2

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

Loring, John S.; Thompson, Christopher J.; Wang, Zheming

2011-07-19

Carbonation reactions are central to the prospect of CO2 trapping by mineralization in geologic reservoirs. In contrast to the relevant aqueous-mediated reactions, little is known about the propensity for carbonation in the long-term partner fluid: water-containing supercritical carbon dioxide (‘wet’ scCO2). We employed in situ mid-infrared spectroscopy to follow the reaction of a model silicate mineral (forsterite, Mg2SiO4) for 24 hr with wet scCO2 at 50°C and 180 atm, using water concentrations corresponding to 0%, 55%, 95%, and 136% saturation. Results show a dramatic dependence of reactivity on water concentration and the presence of liquid water on the forsterite particles.more » Exposure to neat scCO2 showed no detectable carbonation reaction. At 55% and 95% water saturation, a liquid-like thin water film was detected on the forsterite particles; less than 1% of the forsterite transformed, mostly within the first 3 hours of exposure to the fluid. At 136% saturation, where an (excess) liquid water film approximately several nanometers thick was intentionally condensed on the forsterite, the carbonation reaction proceeded continuously for 24 hr with 10% to 15% transformation. Our collective results suggest constitutive links between water concentration, water film formation, reaction rate and extent, and reaction products in wet scCO2.« less

High shear induces platelet dysfunction leading to enhanced thrombotic propensity and diminished hemostatic capacity.

PubMed

Chen, Zengsheng; Mondal, Nandan K; Zheng, Shirong; Koenig, Steven C; Slaughter, Mark S; Griffith, Bartley P; Wu, Zhongjun J

2017-11-28

Thrombosis and bleeding are devastating adverse events in patients supported with blood-contacting medical devices (BCMDs). In this study, we delineated that high non-physiological shear stress (NPSS) caused platelet dysfunction that may contribute to both thrombosis and bleeding. Human blood was subjected to NPSS with short exposure time. Levels of platelet surface GPIbα and GPVI receptors as well as activation level of GPIIb/IIIa in NPSS-sheared blood were examined with flow cytometry. Adhesion of sheared platelets on fibrinogen, von Willibrand factor (VWF), and collagen was quantified with fluorescent microscopy. Ristocetin- and collagen-induced platelet aggregation was characterized by aggregometry. NPSS activated platelets in a shear and exposure time-dependent manner. The number of activated platelets increased with increasing levels of NPSS and exposure time, which corresponded well with increased adhesion of sheared platelets on fibrinogen. Concurrently, NPSS caused shedding of GPIbα and GPVI in a manner dependent on shear and exposure time. The loss of intact GPIbα and GPVI increased with increasing levels of NPSS and exposure time. The number of platelets adhered on VWF and collagen decreased with increasing levels of NPSS and exposure time, respectively. The decrease in the number of platelets adhered on VWF and collagen corresponded well with the loss in GPIbα and GPVI on platelet surface. Both ristocetin- and collagen-induced platelet aggregation in sheared blood decreased with increasing levels of NPSS and exposure time. The study clearly demonstrated that high NPSS causes simultaneous platelet activation and receptor shedding, resulting in a paradoxical effect on platelet function via two distinct mechanisms. The results from the study suggested that the NPSS could induce the concurrent propensity for both thrombosis and bleeding in patients.

Rotationally inelastic collisions of He and Ar with NaK: Experiment and theory

NASA Astrophysics Data System (ADS)

Malenda, R. F.; Jones, J.; Faust, C.; Richter, K.; Wolfe, C. M.; Hickman, A. P.; Huennekens, J.; Talbi, D.; Gatti, F.

2012-06-01

We are investigating collisions of the ground (X^1&+circ;) and first excited (A^1&+circ;) electronic states of NaK using both experimental and theoretical methods. Potential surfaces for HeNaK (fixed NaK bond length) are used for coupled channel calculations of cross sections for rotational energy transfer and also for collisional transfer of orientation and alignment. Additional calculations use the MCTDH wavepacket method. The measurements of the A state collisions involve a pump--probe excitation scheme using polarization labeling and laser-induced fluorescence spectroscopy. The pump excites a particular ro-vibrational level (v,J) of the A state from the X state, and the probe laser is scanned over various transitions to the 3^1π state. In addition to strong direct transitions, weak satellite lines are observed that arise from collisionally-induced transitions from the (v,J) level to (v,J'=J+δJ). This method provides information about the cross sections for transfer of population and orientation for A state levels, and it can be adapted to transitions starting in the X state. For the A state we observe a strong δJ=even propensity for both He and Ar perturbers. Preliminary results for the X state do not show this propensity.

A comparison of biophysical characterization techniques in predicting monoclonal antibody stability.

PubMed

Thiagarajan, Geetha; Semple, Andrew; James, Jose K; Cheung, Jason K; Shameem, Mohammed

2016-01-01

With the rapid growth of biopharmaceutical product development, knowledge of therapeutic protein stability has become increasingly important. We evaluated assays that measure solution-mediated interactions and key molecular characteristics of 9 formulated monoclonal antibody (mAb) therapeutics, to predict their stability behavior. Colloidal interactions, self-association propensity and conformational stability were measured using effective surface charge via zeta potential, diffusion interaction parameter (kD) and differential scanning calorimetry (DSC), respectively. The molecular features of all 9 mAbs were compared to their stability at accelerated (25°C and 40°C) and long-term storage conditions (2-8°C) as measured by size exclusion chromatography. At accelerated storage conditions, the majority of the mAbs in this study degraded via fragmentation rather than aggregation. Our results show that colloidal stability, self-association propensity and conformational characteristics (exposed tryptophan) provide reasonable prediction of accelerated stability, with limited predictive value at 2-8°C stability. While no correlations to stability behavior were observed with onset-of-melting temperatures or domain unfolding temperatures, by DSC, melting of the Fab domain with the CH2 domain suggests lower stability at stressed conditions. The relevance of identifying appropriate biophysical assays based on the primary degradation pathways is discussed.

ESTIMATING TREATMENT EFFECTS ON HEALTHCARE COSTS UNDER EXOGENEITY: IS THERE A ‘MAGIC BULLET’?

PubMed Central

Polsky, Daniel; Manning, Willard G.

2011-01-01

Methods for estimating average treatment effects, under the assumption of no unmeasured confounders, include regression models; propensity score adjustments using stratification, weighting, or matching; and doubly robust estimators (a combination of both). Researchers continue to debate about the best estimator for outcomes such as health care cost data, as they are usually characterized by an asymmetric distribution and heterogeneous treatment effects,. Challenges in finding the right specifications for regression models are well documented in the literature. Propensity score estimators are proposed as alternatives to overcoming these challenges. Using simulations, we find that in moderate size samples (n= 5000), balancing on propensity scores that are estimated from saturated specifications can balance the covariate means across treatment arms but fails to balance higher-order moments and covariances amongst covariates. Therefore, unlike regression model, even if a formal model for outcomes is not required, propensity score estimators can be inefficient at best and biased at worst for health care cost data. Our simulation study, designed to take a ‘proof by contradiction’ approach, proves that no one estimator can be considered the best under all data generating processes for outcomes such as costs. The inverse-propensity weighted estimator is most likely to be unbiased under alternate data generating processes but is prone to bias under misspecification of the propensity score model and is inefficient compared to an unbiased regression estimator. Our results show that there are no ‘magic bullets’ when it comes to estimating treatment effects in health care costs. Care should be taken before naively applying any one estimator to estimate average treatment effects in these data. We illustrate the performance of alternative methods in a cost dataset on breast cancer treatment. PMID:22199462

Is feeding behaviour related to glass eel propensity to migrate?

NASA Astrophysics Data System (ADS)

Bureau du Colombier, Sarah; Lambert, Patrick; Bardonnet, Agnès

2008-11-01

Several studies have shown that eel diadromy is facultative and that migratory divergences may appear during glass eel estuarine migration. The origin of the differences in migratory behaviour among glass eels remains unclear but initial evidence supports the role of individual energetic and thyroidal status. Even if starvation is usually associated with glass eel migration, feeding does seem to occur in some glass eels. The aim of the present study was to investigate feeding behaviour and glass eel growth in relation to the propensity to migrate. Feeding rate and weight gain were higher in fish having a high propensity to migrate (M + fish) than in fish having a low propensity to migrate (M - fish) in fed glass eels, whereas no clear difference in the variation in body weight was observed among unfed fish (controls). M - fish initially had lower percent dry weight than M + fish, which suggests a link between appetite, propensity to migrate, and energy content. We discuss the role played by endocrine signals on these processes. In fish, thyroid hormones contribute to the control of growth and development. In addition, they play a role in flatfish and leptocephalus metamorphosis and appear to be involved in smolt and glass eel migratory behaviour. As such, they represent a good candidate which would promote the propensity to migrate as well as digestive system development. Their role in the hormonal control of food intake however remains vague. The large and sharp decline in glass eel abundances observed since the 1980s could partly be explained by changes in ocean productivity. If so, it could be accompanied by a decrease in glass eel energy stores. The ability to resume feeding in the course of the estuarine crossing would then represent a serious advantage to maintain energy levels compatible with migration.

Survey of predictors of propensity for protein production and crystallization with application to predict resolution of crystal structures

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

Gao, Jianzhao; Wu, Zhonghua; Hu, Gang

Selection of proper targets for the X-ray crystallography will benefit biological research community immensely. Several computational models were proposed to predict propensity of successful protein production and diffraction quality crystallization from protein sequences. We reviewed a comprehensive collection of 22 such predictors that were developed in the last decade. We found that almost all of these models are easily accessible as webservers and/or standalone software and we demonstrated that some of them are widely used by the research community. We empirically evaluated and compared the predictive performance of seven representative methods. The analysis suggests that these methods produce quite accuratemore » propensities for the diffraction-quality crystallization. We also summarized results of the first study of the relation between these predictive propensities and the resolution of the crystallizable proteins. We found that the propensities predicted by several methods are significantly higher for proteins that have high resolution structures compared to those with the low resolution structures. Moreover, we tested a new meta-predictor, MetaXXC, which averages the propensities generated by the three most accurate predictors of the diffraction-quality crystallization. MetaXXC generates putative values of resolution that have modest levels of correlation with the experimental resolutions and it offers the lowest mean absolute error when compared to the seven considered methods. We conclude that protein sequences can be used to fairly accurately predict whether their corresponding protein structures can be solved using X-ray crystallography. Moreover, we also ascertain that sequences can be used to reasonably well predict the resolution of the resulting protein crystals.« less

β-sheet propensity controls the kinetic pathways and morphologies of seeded peptide aggregation

NASA Astrophysics Data System (ADS)

Morriss-Andrews, Alex; Bellesia, Giovanni; Shea, Joan-Emma

2012-10-01

The effect of seeds in templating the morphology of peptide aggregates is examined using molecular dynamics simulations and a coarse-grained peptide representation. Varying the nature of the aggregate seed between β-sheet, amorphous, and β-barrel seeds leads to different aggregation pathways and to morphologically different aggregates. Similar effects are seen by varying the β-sheet propensity of the free peptides. For a fibrillar seed and free peptides of high β-sheet propensity, fibrillar growth occurred by means of direct attachment (without structural rearrangement) of free individual peptides and small ordered oligomers onto the seed. For a fibrillar seed and free peptides of low β-sheet propensity, fibrillar growth occurred through a dock-lock mechanism, in which the free peptides first docked onto the seed, and then locked on, extending and aligning to join the fibril. Amorphous seeds absorbed free peptides into themselves indiscriminately, with any fibrillar rearrangement subsequent to this absorption by means of a condensation-ordering transition. Although the mechanisms observed by varying peptide β-sheet propensity are diverse, the initial pathways can always be broken down into the following steps: (i) the free peptides diffuse in the bulk and attach individually to the seed; (ii) the free peptides diffuse and aggregate among themselves; (iii) the free peptide oligomers collide with the seed; and (iv) the free oligomers merge with the seed and rearrange in a manner dependent on the backbone flexibility of both the free and seed peptides. Our simulations indicate that it is possible to sequester peptides from amorphous aggregates into fibrils, and also that aggregate morphology (and thus cytoxicity) can be controlled by introducing seeds of aggregate-compatible peptides with differing β-sheet propensities into the system.

Young people’s differential vulnerability to criminogenic exposure: Bridging the gap between people- and place-oriented approaches in the study of crime causation

PubMed Central

Wikström, Per-Olof H; Mann, Richard P; Hardie, Beth

2018-01-01

The overall purpose of this study is to contribute to bridging the gap between people- and place-oriented approaches in the study of crime causation. To achieve this we will explore some core hypotheses derived from Situational Action Theory about what makes young people crime prone and makes places criminogenic, and about the interaction between crime propensity and criminogenic exposure predicting crime events. We will also calculate the expected reduction in aggregate levels of crime that will occur as a result of successful interventions targeting crime propensity and criminogenic exposure. To test the hypotheses we will utilize a unique set of space–time budget, small area community survey, land-use and interviewer-led questionnaire data from the prospective longitudinal Peterborough Adolescent and Young Adult Development Study (PADS+) and an artificial neural network approach to modelling. The results show that people’s crime propensity (based on their personal morals and abilities to exercise self-control) has the bulk of predictive power, but also that including criminogenic exposure (being unsupervised with peers and engaged in unstructured activities in residential areas of poor collective efficacy or commercial centres) demonstrates a substantial increase in predictive power (in addition to crime propensity). Moreover, the results show that the probability of crime is strongest when a crime-prone person is in a criminogenic setting and, crucially, that the higher a person’s crime propensity the more vulnerable he or she is to influences of criminogenic exposure. Finally, the findings suggest that a reduction in people’s crime propensity has a much bigger impact on their crime involvement than a reduction in their exposure to criminogenic settings. PMID:29416442

The use of propensity score methods with survival or time-to-event outcomes: reporting measures of effect similar to those used in randomized experiments.

PubMed

Austin, Peter C

2014-03-30

Propensity score methods are increasingly being used to estimate causal treatment effects in observational studies. In medical and epidemiological studies, outcomes are frequently time-to-event in nature. Propensity-score methods are often applied incorrectly when estimating the effect of treatment on time-to-event outcomes. This article describes how two different propensity score methods (matching and inverse probability of treatment weighting) can be used to estimate the measures of effect that are frequently reported in randomized controlled trials: (i) marginal survival curves, which describe survival in the population if all subjects were treated or if all subjects were untreated; and (ii) marginal hazard ratios. The use of these propensity score methods allows one to replicate the measures of effect that are commonly reported in randomized controlled trials with time-to-event outcomes: both absolute and relative reductions in the probability of an event occurring can be determined. We also provide guidance on variable selection for the propensity score model, highlight methods for assessing the balance of baseline covariates between treated and untreated subjects, and describe the implementation of a sensitivity analysis to assess the effect of unmeasured confounding variables on the estimated treatment effect when outcomes are time-to-event in nature. The methods in the paper are illustrated by estimating the effect of discharge statin prescribing on the risk of death in a sample of patients hospitalized with acute myocardial infarction. In this tutorial article, we describe and illustrate all the steps necessary to conduct a comprehensive analysis of the effect of treatment on time-to-event outcomes. © 2013 The authors. Statistics in Medicine published by John Wiley & Sons, Ltd.

Environmental conditions synchronize waterbird mortality events in the Great Lakes

USGS Publications Warehouse

Prince, Karine; Chipault, Jennifer G.; White, C. LeAnn; Zuckerberg, Benjamin

2018-01-01

Since the 1960s, periodic outbreaks of avian botulism type E have contributed to large-scale die-offs of thousands of waterbirds throughout the Great Lakes of the United States. In recent years, these events have become more common and widespread. Occurring during the summer and autumn months, the prevalence of these die-offs varies across years and is often associated with years of warmer lake temperatures and lower water levels. Little information exists on how environmental conditions mediate the spatial and temporal characteristics of mortality events.In 2010, a citizen science programme, Avian Monitoring for Botulism Lakeshore Events (AMBLE), was launched to enhance surveillance efforts and detect the appearance of beached waterbird carcasses associated with avian botulism type E outbreaks in northern Lake Michigan. Using these data, our goal was to quantify the within-year characteristics of mortality events for multiple species, and to test whether the synchrony of these events corresponded to fluctuations in two environmental factors suspected to be important in the spread of avian botulism: water temperature and the prevalence of green macroalgae.During two separate events of mass waterbird mortality, we found that the detection of bird carcasses was spatially synchronized at scales of c. 40 km. Notably, the extent of this spatial synchrony in avian mortality matched that of fluctuations in lake surface water temperatures and the prevalence of green macroalgae.Synthesis and applications. Our findings are suggestive of a synchronizing effect where warmer lake temperatures and the appearance of macroalgae mediate the characteristics of avian mortality. In future years, rising lake temperatures and a higher propensity of algal masses could lead to increases in the magnitude and synchronization of avian mortality due to botulism. We advocate that citizen-based monitoring efforts are critical for identifying the potential environmental conditions associated with widespread mortality events and estimating future risk to waterbird populations.

Regulatory considerations in the design of comparative observational studies using propensity scores.

PubMed

Yue, Lilly Q

2012-01-01

In the evaluation of medical products, including drugs, biological products, and medical devices, comparative observational studies could play an important role when properly conducted randomized, well-controlled clinical trials are infeasible due to ethical or practical reasons. However, various biases could be introduced at every stage and into every aspect of the observational study, and consequently the interpretation of the resulting statistical inference would be of concern. While there do exist statistical techniques for addressing some of the challenging issues, often based on propensity score methodology, these statistical tools probably have not been as widely employed in prospectively designing observational studies as they should be. There are also times when they are implemented in an unscientific manner, such as performing propensity score model selection for a dataset involving outcome data in the same dataset, so that the integrity of observational study design and the interpretability of outcome analysis results could be compromised. In this paper, regulatory considerations on prospective study design using propensity scores are shared and illustrated with hypothetical examples.

Efficient Constant-Time Complexity Algorithm for Stochastic Simulation of Large Reaction Networks.

PubMed

Thanh, Vo Hong; Zunino, Roberto; Priami, Corrado

2017-01-01

Exact stochastic simulation is an indispensable tool for a quantitative study of biochemical reaction networks. The simulation realizes the time evolution of the model by randomly choosing a reaction to fire and update the system state according to a probability that is proportional to the reaction propensity. Two computationally expensive tasks in simulating large biochemical networks are the selection of next reaction firings and the update of reaction propensities due to state changes. We present in this work a new exact algorithm to optimize both of these simulation bottlenecks. Our algorithm employs the composition-rejection on the propensity bounds of reactions to select the next reaction firing. The selection of next reaction firings is independent of the number reactions while the update of propensities is skipped and performed only when necessary. It therefore provides a favorable scaling for the computational complexity in simulating large reaction networks. We benchmark our new algorithm with the state of the art algorithms available in literature to demonstrate its applicability and efficiency.

The differential relationship between mental contamination and the core dimensions of contact contamination fear.

PubMed

Melli, Gabriele; Bulli, Francesco; Carraresi, Claudia; Tarantino, Federica; Gelli, Simona; Poli, Andrea

2017-01-01

Two types of contamination fear are recognized: contact and mental contamination. Contact contamination appears to be motivated both by harm avoidance and disgust avoidance. This study aimed to examine the relationships between disgust propensity, mental contamination and contact contamination while differentiating between harm avoidance and disgust avoidance in contact contamination. 169 OCD patients completed a set of questionnaires assessing mental contamination, contact contamination, disgust propensity, OCD, anxiety and depression. 1) Contact contamination based on disgust avoidance was more strongly associated with mental contamination and disgust propensity than contact contamination based on harm avoidance; 2) mental contamination significantly predicted contact contamination based on disgust avoidance, while it did not predict contact contamination based on harm avoidance; 3) mental contamination had a significant mediational role in the relationship between disgust propensity and contact contamination motivated by disgust avoidance. Mental contamination plays a role in contact contamination fear when disgust is primarily experienced. Copyright © 2016 Elsevier Ltd. All rights reserved.

Wealth distribution, Pareto law, and stretched exponential decay of money: Computer simulations analysis of agent-based models

NASA Astrophysics Data System (ADS)

Aydiner, Ekrem; Cherstvy, Andrey G.; Metzler, Ralf

2018-01-01

We study by Monte Carlo simulations a kinetic exchange trading model for both fixed and distributed saving propensities of the agents and rationalize the person and wealth distributions. We show that the newly introduced wealth distribution - that may be more amenable in certain situations - features a different power-law exponent, particularly for distributed saving propensities of the agents. For open agent-based systems, we analyze the person and wealth distributions and find that the presence of trap agents alters their amplitude, leaving however the scaling exponents nearly unaffected. For an open system, we show that the total wealth - for different trap agent densities and saving propensities of the agents - decreases in time according to the classical Kohlrausch-Williams-Watts stretched exponential law. Interestingly, this decay does not depend on the trap agent density, but rather on saving propensities. The system relaxation for fixed and distributed saving schemes are found to be different.

Can We Train Machine Learning Methods to Outperform the High-dimensional Propensity Score Algorithm?

PubMed

Karim, Mohammad Ehsanul; Pang, Menglan; Platt, Robert W

2018-03-01

The use of retrospective health care claims datasets is frequently criticized for the lack of complete information on potential confounders. Utilizing patient's health status-related information from claims datasets as surrogates or proxies for mismeasured and unobserved confounders, the high-dimensional propensity score algorithm enables us to reduce bias. Using a previously published cohort study of postmyocardial infarction statin use (1998-2012), we compare the performance of the algorithm with a number of popular machine learning approaches for confounder selection in high-dimensional covariate spaces: random forest, least absolute shrinkage and selection operator, and elastic net. Our results suggest that, when the data analysis is done with epidemiologic principles in mind, machine learning methods perform as well as the high-dimensional propensity score algorithm. Using a plasmode framework that mimicked the empirical data, we also showed that a hybrid of machine learning and high-dimensional propensity score algorithms generally perform slightly better than both in terms of mean squared error, when a bias-based analysis is used.

Prediction of B-cell linear epitopes with a combination of support vector machine classification and amino acid propensity identification.

PubMed

Wang, Hsin-Wei; Lin, Ya-Chi; Pai, Tun-Wen; Chang, Hao-Teng

2011-01-01

Epitopes are antigenic determinants that are useful because they induce B-cell antibody production and stimulate T-cell activation. Bioinformatics can enable rapid, efficient prediction of potential epitopes. Here, we designed a novel B-cell linear epitope prediction system called LEPS, Linear Epitope Prediction by Propensities and Support Vector Machine, that combined physico-chemical propensity identification and support vector machine (SVM) classification. We tested the LEPS on four datasets: AntiJen, HIV, a newly generated PC, and AHP, a combination of these three datasets. Peptides with globally or locally high physicochemical propensities were first identified as primitive linear epitope (LE) candidates. Then, candidates were classified with the SVM based on the unique features of amino acid segments. This reduced the number of predicted epitopes and enhanced the positive prediction value (PPV). Compared to four other well-known LE prediction systems, the LEPS achieved the highest accuracy (72.52%), specificity (84.22%), PPV (32.07%), and Matthews' correlation coefficient (10.36%).

Switching health insurers: the role of price, quality and consumer information search.

PubMed

Boonen, Lieke H H M; Laske-Aldershof, Trea; Schut, Frederik T

2016-04-01

We examine the impact of price, service quality and information search on people's propensity to switch health insurers in the competitive Dutch health insurance market. Using panel data from annual household surveys and data on health insurers' premiums and quality ratings over the period 2006-2012, we estimate a random effects logit model of people's switching decisions. We find that switching propensities depend on health plan price and quality, and on people's age, health, education and having supplementary or group insurance. Young people (18-35 years) are more sensitive to price, whereas older people are more sensitive to quality. Searching for health plan information has a much stronger impact on peoples' sensitivity to price than to service quality. In addition, searching for health plan information has a stronger impact on the switching propensity of higher than lower educated people, suggesting that higher educated people make better use of available health plan information. Finally, having supplementary insurance significantly reduces older people's switching propensity.

The impact of social action funds on child health in a conflict affected country: evidence from Angola.

PubMed

Djimeu, Eric W

2014-04-01

Although recent evidence shows significant and long-lasting detrimental effects of armed conflict on child health, there is lack of studies rigorously assessing the effectiveness of different social and economic development interventions aiming to mitigate the impact of armed conflict on child health. In order to fill this knowledge gap, this study assesses the impact of health projects and water, sanitation, and waste management interventions financed by the Angola Social Action Fund (ASAF) from 1994 to 2001 on child health. I use data from Inquérito aos Agregados Familiares sobre Despesas e Receitas 2000/2001(IDR 2001), a household survey on expenditures and incomes conducted between February 2000 and February 2001 in Angola. IDR 2001 uses a stratified sampling design in which 12 households were surveyed in a random fashion in each aldeia (village) in rural areas and bairro (neighborhood) in urban areas. Using propensity score matching, a fixed effects model, and propensity-based weighted regression, I find that ASAF leads to a statistically significant increase of the height-for-age Z-scores (HAZ) by 0.335 standard deviations of children less than 5 years. This finding is robust to different implementations of the propensity score model specification and when conducting the sensitivity analysis of hidden bias. The main result that emerges from an analysis of heterogeneous effects shows that ASAF has no impact on children living in war displaced households. Despite many challenges faced by conflict affected countries, social funds which are one the key instruments of the World Bank used to promote development at the local level can be used to mitigate the impact of armed conflict on child health. For children living in war displaced households, specific interventions should be designed to mitigate the impact of armed conflict. Copyright © 2013 Elsevier Ltd. All rights reserved.

Hydration of non-polar anti-parallel β-sheets

NASA Astrophysics Data System (ADS)

Urbic, Tomaz; Dias, Cristiano L.

2014-04-01

In this work we focus on anti-parallel β-sheets to study hydration of side chains and polar groups of the backbone using all-atom molecular dynamics simulations. We show that: (i) water distribution around the backbone does not depend significantly on amino acid sequence, (ii) more water molecules are found around oxygen than nitrogen atoms of the backbone, and (iii) water molecules around nitrogen are highly localized in the planed formed by peptide backbones. To study hydration around side chains we note that anti-parallel β-sheets exhibit two types of cross-strand pairing: Hydrogen-Bond (HB) and Non-Hydrogen-Bond (NHB) pairing. We show that distributions of water around alanine, leucine, and valine side chains are very different at HB compared to NHB faces. For alanine pairs, the space between side chains has a higher concentration of water if residues are located in the NHB face of the β-sheet as opposed to the HB face. For leucine residues, the HB face is found to be dry while the space between side chains at the NHB face alternates between being occupied and non-occupied by water. Surprisingly, for valine residues the NHB face is dry, whereas the HB face is occupied by water. We postulate that these differences in water distribution are related to context dependent propensities observed for β-sheets.

Hydration of non-polar anti-parallel β-sheets

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

Urbic, Tomaz; Dias, Cristiano L., E-mail: cld@njit.edu

2014-04-28

In this work we focus on anti-parallel β-sheets to study hydration of side chains and polar groups of the backbone using all-atom molecular dynamics simulations. We show that: (i) water distribution around the backbone does not depend significantly on amino acid sequence, (ii) more water molecules are found around oxygen than nitrogen atoms of the backbone, and (iii) water molecules around nitrogen are highly localized in the planed formed by peptide backbones. To study hydration around side chains we note that anti-parallel β-sheets exhibit two types of cross-strand pairing: Hydrogen-Bond (HB) and Non-Hydrogen-Bond (NHB) pairing. We show that distributions ofmore » water around alanine, leucine, and valine side chains are very different at HB compared to NHB faces. For alanine pairs, the space between side chains has a higher concentration of water if residues are located in the NHB face of the β-sheet as opposed to the HB face. For leucine residues, the HB face is found to be dry while the space between side chains at the NHB face alternates between being occupied and non-occupied by water. Surprisingly, for valine residues the NHB face is dry, whereas the HB face is occupied by water. We postulate that these differences in water distribution are related to context dependent propensities observed for β-sheets.« less

Self-esteem, propensity for sensation seeking, and risk behaviour among adults with tattoos and piercings

PubMed Central

Hong, Bo-Kyung; Lee, Hyo Young

2017-01-01

Background: In recent years, increasing numbers of adults and adolescents have opted to undergo tattoo and piercing procedures. Studies among adolescents with tattoo and piercing have usually explored the relationship between one factor and the decision to have tattoos and/or piercings. The aim of this study was to determine relationships between body cosmetic procedures and selfesteem, propensity for sensation seeking, and risk behaviours among adults. Materials and Methods: The subjects were divided into two groups, i.e., those with (n=429) and those without tattoos/piercings (n=237), and self-esteem, propensity for sensation seeking, and risk behaviour were compared between the two groups using self-report questionnaires. To analyse differences in self-esteem and the propensity for sensation seeking, general characteristics were statistically adjusted. In addition, general characteristics, self-esteem, and propensity for sensation seeking were statistically adjusted to determine differences in the propensity for risk behaviour between the two groups. Results: Significant differences were observed in age, marital status, income level, occupation, values or sensitivity to fashion, and educational level between the group with and that without tattoos/ piercings. There was no significant difference in self-esteem, whereas there were significant differences in the propensity for sensation seeking and risk behaviour between the two groups. Conclusions: Continuous attention to, and interest in, the increased incidence of tattooing and piercing are necessary, especially in terms of public interventions for health education and health promotion, as these forms of self-adornment are associated with behaviours that pose a risk to health. Significance for public health The age range and occupations of people who undergo tattoo procedures have diversified with their increasing popularity as cosmetic procedures. This study investigated general characteristics of adults with tattoos and piercings and determined relationships between these body cosmetic procedures and self-esteem, sensation seeking, and risk behaviour. This study provides useful information as to whether adults with tattoos and piercings might be appropriate target groups for public health education, and further identifies factors associated with adults who choose to have tattoos and piercings. PMID:29291195

Significance of a soft-coagulation system with monopolar electrode for hepatectomy: A retrospective two-institution study by propensity analysis.

PubMed

Hamada, Takeomi; Nanashima, Atsushi; Yano, Koichi; Sumida, Yorihisa; Hiyoshi, Masahide; Imamura, Naoya; Tobinaga, Shuichi; Tsuchimochi, Yuki; Takeno, Shinsuke; Fujii, Yoshiro; Nagayasu, Takeshi

2017-09-01

The VIO soft-coagulation system (VIO) with a monopolar electrode is a novel hemostatic device that provides hemostasis by superficial contact at the bleeding site without carbonization. Because heat injury remains a concern, surgical records and postoperative liver dysfunction were retrospectively evaluated in a cohort study. Between September 2010 and March 2016, 322 patients underwent hepatectomy in which hemostatic devices were used at two institutions. Surgical results with use of VIO at one institute (VIO group) were compared with those without use of VIO at a second institute (control group), and propensity analysis was performed. In limited resection and segmentectomy or sectionectomy performed in the VIO group, the prevalence of liver cirrhosis was significantly higher and the operation time was significantly longer in comparison with the control group (p < 0.05). In all hepatectomies, postoperative levels of total bilirubin and aspartate or alanine transaminase tended to be increased and prothrombin activity tended to be lower in the VIO group in comparison with the control group (p < 0.05). The prevalence of hepatic failure in the VIO group was significantly higher in comparison with that in the control group (p < 0.05). In cases of segmentectomy or sectionectomy, blood loss was significantly increased in the VIO group in comparison with that in the control group (p < 0.05) Propensity score matching showed that although the surgical records and outcomes were not significantly different between the groups, postoperative liver dysfunction was significant in the VIO group in comparison with the control group (p < 0.05). Mild postoperative hepatic thermal injury with VIO was confirmed, and therefore, surgeons should take care when using the VIO system to make frequent wide resected cuts on the surface of the liver. Copyright © 2017 IJS Publishing Group Ltd. Published by Elsevier Ltd. All rights reserved.

A westward extension of the warm pool leads to a westward extension of the Walker circulation, drying eastern Africa

USGS Publications Warehouse

Funk, Christopher C.; Williams, A. Park

2011-01-01

Observations and simulations link anthropogenic greenhouse and aerosol emissions with rapidly increasing Indian Ocean sea surface temperatures (SSTs). Over the past 60 years, the Indian Ocean warmed two to three times faster than the central tropical Pacific, extending the tropical warm pool to the west by ~40° longitude (>4,000 km). This propensity toward rapid warming in the Indian Ocean has been the dominant mode of interannual variability among SSTs throughout the tropical Indian and Pacific Oceans (55°E–140°W) since at least 1948, explaining more variance than anomalies associated with the El Niño-Southern Oscillation (ENSO). In the atmosphere, the primary mode of variability has been a corresponding trend toward greatly increased convection and precipitation over the tropical Indian Ocean. The temperature and rainfall increases in this region have produced a westward extension of the western, ascending branch of the atmospheric Walker circulation. Diabatic heating due to increased mid-tropospheric water vapor condensation elicits a westward atmospheric response that sends an easterly flow of dry air aloft toward eastern Africa. In recent decades (1980–2009), this response has suppressed convection over tropical eastern Africa, decreasing precipitation during the ‘long-rains’ season of March–June. This trend toward drought contrasts with projections of increased rainfall in eastern Africa and more ‘El Niño-like’ conditions globally by the Intergovernmental Panel on Climate Change. Increased Indian Ocean SSTs appear likely to continue to strongly modulate the Warm Pool circulation, reducing precipitation in eastern Africa, regardless of whether the projected trend in ENSO is realized. These results have important food security implications, informing agricultural development, environmental conservation, and water resource planning.

A westward extension of the warm pool leads to a westward extension of the Walker circulation, drying eastern Africa

USGS Publications Warehouse

Williams, A. Park; Funk, Christopher C.

2011-01-01

Observations and simulations link anthropogenic greenhouse and aerosol emissions with rapidly increasing Indian Ocean sea surface temperatures (SSTs). Over the past 60 years, the Indian Ocean warmed two to three times faster than the central tropical Pacific, extending the tropical warm pool to the west by ~40° longitude (>4,000 km). This propensity toward rapid warming in the Indian Ocean has been the dominant mode of interannual variability among SSTs throughout the tropical Indian and Pacific Oceans (55°E–140°W) since at least 1948, explaining more variance than anomalies associated with the El Niño-Southern Oscillation (ENSO). In the atmosphere, the primary mode of variability has been a corresponding trend toward greatly increased convection and precipitation over the tropical Indian Ocean. The temperature and rainfall increases in this region have produced a westward extension of the western, ascending branch of the atmospheric Walker circulation. Diabatic heating due to increased mid-tropospheric water vapor condensation elicits a westward atmospheric response that sends an easterly flow of dry air aloft toward eastern Africa. In recent decades (1980–2009), this response has suppressed convection over tropical eastern Africa, decreasing precipitation during the ‘long-rains’ season of March–June. This trend toward drought contrasts with projections of increased rainfall in eastern Africa and more ‘El Niño-like’ conditions globally by the Intergovernmental Panel on Climate Change. Increased Indian Ocean SSTs appear likely to continue to strongly modulate the Warm Pool circulation, reducing precipitation in eastern Africa, regardless of whether the projected trend in ENSO is realized. These results have important food security implications, informing agricultural development, environmental conservation, and water resource planning.

Structure-Composition-Property Relationships in Polymeric Amorphous Calcium Phosphate-Based Dental Composites †

PubMed Central

O’Donnell, Justin N.R.; Schumacher, Gary E.; Antonucci, Joseph M.; Skrtic, Drago

2009-01-01

Our studies of amorphous calcium phosphate (ACP)-based materials over the last decade have yielded bioactive polymeric composites capable of protecting teeth from demineralization or even regenerating lost tooth mineral. The anti-cariogenic/re-mineralizing potential of these ACP composites originates from their propensity, when exposed to the oral environment, to release in a sustained manner sufficient levels of mineral-forming calcium and phosphate ions to promote formation of stable apatitic tooth mineral. However, the less than optimal ACP filler/resin matrix cohesion, excessive polymerization shrinkage and water sorption of these experimental materials can adversely affect their physicochemical and mechanical properties, and, ultimately, limit their lifespan. This study demonstrates the effects of chemical structure and composition of the methacrylate monomers used to form the matrix phase of composites on degree of vinyl conversion (DVC) and water sorption of both copolymers and composites and the release of mineral ions from the composites. Modification of ACP surface via introducing cations and/or polymers ab initio during filler synthesis failed to yield mechanically improved composites. However, moderate improvement in composite’s mechanical stability without compromising its remineralization potential was achieved by silanization and/or milling of ACP filler. Using ethoxylated bisphenol A dimethacrylate or urethane dimethacrylate as base monomers and adding moderate amounts of hydrophilic 2-hydroxyethyl methacrylate or its isomer ethyl-α-hydroxymethacrylate appears to be a promising route to maximize the remineralizing ability of the filler while maintaining high DVC. Exploration of the structure/composition/property relationships of ACP fillers and polymer matrices is complex but essential for achieving a better understanding of the fundamental mechanisms that govern dissolution/re-precipitation of bioactive ACP fillers, and, ultimately, the suitability of the composites for clinical evaluation. PMID:21966588

Efficient rejection-based simulation of biochemical reactions with stochastic noise and delays

NASA Astrophysics Data System (ADS)

Thanh, Vo Hong; Priami, Corrado; Zunino, Roberto

2014-10-01

We propose a new exact stochastic rejection-based simulation algorithm for biochemical reactions and extend it to systems with delays. Our algorithm accelerates the simulation by pre-computing reaction propensity bounds to select the next reaction to perform. Exploiting such bounds, we are able to avoid recomputing propensities every time a (delayed) reaction is initiated or finished, as is typically necessary in standard approaches. Propensity updates in our approach are still performed, but only infrequently and limited for a small number of reactions, saving computation time and without sacrificing exactness. We evaluate the performance improvement of our algorithm by experimenting with concrete biological models.

Machiavellian tendencies of nonprofit health care employees.

PubMed

Richmond, Kelly A; Smith, Pamela C

2005-01-01

Federal and state regulators have heightened scrutiny of nonprofit hospital operations, particularly in billing collections. The move for hospitals to adopt more compassionate methods within their business functions drives the need to examine the ethical reasoning of their employees. The purpose of this study is to assess the existence of Machiavellian propensities among health care employees. People defined as Machiavellian are impersonal, rational, and strategy-oriented rather than person-oriented. Results indicate employee participants exhibit these propensities, and tend to agree with questionable scenarios. Knowledge of the ethical propensities of employees may serve as a crucial factor to the success of any plan in establishing an ethical work environment.

Workplace mavericks: how personality and risk-taking propensity predicts maverickism.

PubMed

Gardiner, Elliroma; Jackson, Chris J

2012-11-01

We examine the relationship between lateral preference, the Five-Factor Model of personality, risk-taking propensity, and maverickism. We take an original approach by narrowing our research focus to only functional aspects of maverickism. Results with 458 full-time workers identify lateral preference as a moderator of the neuroticism-maverickism relationship. Extraversion, openness to experience, and low agreeableness were also each found to predict maverickism. The propensity of individuals high in maverickism to take risks was also found to be unaffected by task feedback. Our results highlight the multifaceted nature of maverickism, identifying both personality and task conditions as determinants of this construct. ©2011 The British Psychological Society.

Periodic DFT study of acidic trace atmospheric gas molecule adsorption on Ca- and Fe-doped MgO(001) surface basic sites.

PubMed

Baltrusaitis, Jonas; Hatch, Courtney; Orlando, Roberto

2012-08-02

The electronic properties of undoped and Ca- or Fe-doped MgO(001) surfaces, as well as their propensity toward atmospheric acidic gas (CO2, SO2, and NO2) uptake was investigated with an emphasis on gas adsorption on the basic MgO oxygen surface sites, O(surf), using periodic density functional theory (DFT) calculations. Adsorption energy calculations show that MgO doping will provide stronger interactions of the adsorbate with the O(surf) sites than the undoped MgO for a given adsorbate molecule. Charge transfer from the iron atom in Fe-doped MgO(001) to NO2 was shown to increase the binding interaction between adsorbate by an order of magnitude, when compared to that of undoped and Ca-doped MgO(001) surfaces. Secondary binding interactions of adsorbate oxygen atoms were observed with surface magnesium sites at distances close to those of the Mg-O bond within the crystal. These interactions may serve as a preliminary step for adsorption and facilitate further adsorbate transformations into other binding configurations. Impacts on global atmospheric chemistry are discussed as these adsorption phenomena can affect atmospheric gas budgets via altered partitioning and retention on mineral aerosol surfaces.

Periodic DFT study of acidic trace atmospheric gas molecule adsorption on Ca and Fe doped MgO (001) surface basic sites

PubMed Central

Hatch, Courtney; Orlando, Roberto

2012-01-01

The electronic properties of undoped and Ca or Fe doped MgO (001) surfaces, as well as their propensity towards atmospheric acidic gas (CO2, SO2 and NO2) uptake was investigated with an emphasis on gas adsorption on the basic MgO oxygen surface sites, Osurf, using periodic Density Functional Theory (DFT) calculations. Adsorption energy calculations show that MgO doping will provide stronger interactions of the adsorbate with the Osurf sites than the undoped MgO for a given adsorbate molecule. Charge transfer from the iron atom in Fe doped MgO (001) to NO2 was shown to increase the binding interaction between adsorbate by an order of magnitude, when compared to that of undoped and Ca doped MgO (001) surfaces. Secondary binding interactions of adsorbate oxygen atoms were observed with surface magnesium sites at distances close to those of the Mg-O bond within the crystal. These interactions may serve as a preliminary step for adsorption and facilitate further adsorbate transformations into other binding configurations. Impacts on global atmospheric chemistry are discussed as these adsorption phenomena can affect atmospheric gas budgets via altered partitioning and retention on mineral aerosol surfaces. PMID:22775293

Druggable protein interaction sites are more predisposed to surface pocket formation than the rest of the protein surface.

PubMed

Johnson, David K; Karanicolas, John

2013-01-01

Despite intense interest and considerable effort via high-throughput screening, there are few examples of small molecules that directly inhibit protein-protein interactions. This suggests that many protein interaction surfaces may not be intrinsically "druggable" by small molecules, and elevates in importance the few successful examples as model systems for improving our fundamental understanding of druggability. Here we describe an approach for exploring protein fluctuations enriched in conformations containing surface pockets suitable for small molecule binding. Starting from a set of seven unbound protein structures, we find that the presence of low-energy pocket-containing conformations is indeed a signature of druggable protein interaction sites and that analogous surface pockets are not formed elsewhere on the protein. We further find that ensembles of conformations generated with this biased approach structurally resemble known inhibitor-bound structures more closely than equivalent ensembles of unbiased conformations. Collectively these results suggest that "druggability" is a property encoded on a protein surface through its propensity to form pockets, and inspire a model in which the crude features of the predisposed pocket(s) restrict the range of complementary ligands; additional smaller conformational changes then respond to details of a particular ligand. We anticipate that the insights described here will prove useful in selecting protein targets for therapeutic intervention.

Patterning of novel breast implant surfaces by enhancing silicone biocompatibility, using biomimetic topographies.

PubMed

Barr, S; Hill, E; Bayat, A

2010-04-26

Silicone biocompatibility is dictated by cell-surface interaction and its understanding is important in the field of implantation. The role of surface topography and its associated cellular morphology needs investigation to identify qualities that enhance silicone surface biocompatability. This study aims to create well-defined silicone topographies and examine how breast tissue-derived fibroblasts react and align to these surfaces. Photolithographic microelectronic techniques were modified to produce naturally inspired topographies in silicone, which were cultured with breast tissue-derived human fibroblasts. Using light, immunofluorescent and atomic force microscopy, the cytoskeletal reaction of fibroblasts to these silicone surfaces was investigated. Numerous, well-defined micron-sized pillars, pores, grooves, and ridges were manufactured and characterized in medical grade silicone. Inimitable immunofluorescent microscopy represented in our high magnification images of vinculin, vimentin, and the actin cytoskeleton highlights the differences in fibroblast adhesion between fabricated silicone surfaces. These unique figures illustrate that fibroblast adhesion and the reactions these cells have to silicone can be manipulated to enhance biointegration between the implant and the breast tissue. An alteration of fibroblast phenotype was also observed, exhibiting the propensity of these surfaces to induce categorical remodeling of fibroblasts. This unique study shows that fibroblast reactions to silicone topographies can be tailored to induce physiological changes in cells. This paves the way for further research necessary to develop more biocompatible constructs capable of eliminating capsular contracture by subverting the foreign body response.

Conjunctivally administered NGF antibody reduces pain sensitivity and anxiety-like behavioral responses in aged female mice.

PubMed

Berry, Alessandra; Aloe, Luigi; Rossi, Simona; Bonsignore, Luca T; Capone, Francesca; Alleva, Enrico; Cirulli, Francesca

2010-07-11

This study reports that peripheral administration of Nerve Growth Factor antibodies (ANA) affects behavior in aged female CD-1 mice. ANA increased the propensity of mice to stay and perform behaviors in the anxiogenic open arms of the maze, lowered pain sensitivity and reduced behavioral flexibility in a Morris water maze task, also reducing ChAT immunoreactivity in the basal forebrain. These findings support the hypothesis that topical eye application can represent an alternative route for delivering biologically active compounds into the brain allowing studying the role of NGF on brain cell function. Copyright 2010 Elsevier B.V. All rights reserved.

Propensity Score Estimation With Boosted Regression for Evaluating Causal Effects in Observational Studies

ERIC Educational Resources Information Center

McCaffrey, Daniel F.; Ridgeway, Greg; Morral, Andrew R.

2004-01-01

Causal effect modeling with naturalistic rather than experimental data is challenging. In observational studies participants in different treatment conditions may also differ on pretreatment characteristics that influence outcomes. Propensity score methods can theoretically eliminate these confounds for all observed covariates, but accurate…

Multicultural Supervision: Influencing Supervisors' Motivation to Initiate Discussions on Culture and Diversity

ERIC Educational Resources Information Center

Miller, Lorre Janeen

2012-01-01

This study was conducted to investigate the relationship between counseling supervisors' level of comfort in working with diverse individuals, level of multicultural skills, propensity to portray socially desirable characteristics and supervisors' propensity to initiate multicultural and diversity discussions in supervision. The population for…

Coupling surface water (Delft3D) to groundwater (MODFLOW) in the Bay-Delta community model: the effect of major abstractions in the Delta

NASA Astrophysics Data System (ADS)

Hendriks, D.; Ball, S. M.; Van der Wegen, M.; Verkaik, J.; van Dam, A.

2016-12-01

We present a coupled groundwater-surface water model for the San Francisco Bay and Sacramento Valley that consists of a combination of a spatially-distributed groundwater model (Modflow) based on the USGS Central Valley model(1) and the Flexible Mesh (FM) surface water model of the Bay Area(2). With this coupled groundwater-surface water model, we assessed effects of climate, surface water abstractions and groundwater pumping on surface water and groundwater levels, groundwater-surface water interaction and infiltration/seepage fluxes. Results show that the effect of climate (high flow and low flow) on surface water and groundwater is significant and most prominent in upstream areas. The surface water abstractions cause significant local surface water levels decrease (over 2 m), which may cause inflow of bay water during low flow periods, resulting in salinization of surface water in more upstream areas. Groundwater level drawdown due to surface water withdrawal is moderate and limited to the area of the withdrawals. The groundwater pumping causes large groundwater level drawdowns (up to 0.8 m) and significant changes in seepage/infiltration fluxes in the model. However, the effect on groundwater-surface water exchange is relatively small. The presented model instrument gives a sound first impression of the effects of climate and water abstraction on both surface water and groundwater. The combination of Modflow and Flexible Mesh has potential for modelling of groundwater-surface water exchange in deltaic areas, also in other parts of the world. However, various improvements need to be made in order to make the simulation results useful in practice. In addition, a water quality aspect could be added to assess salinization processes as well as groundwater-surface water aspects of water and soil pollution. (1) http://ca.water.usgs.gov/projects/central-valley/central-valley-hydrologic-model.html (2) www.d3d-baydelta.org

Outcomes Following Three-Factor Inactive Prothrombin Complex Concentrate Versus Recombinant Activated Factor VII Administration During Cardiac Surgery.

PubMed

Harper, Patrick C; Smith, Mark M; Brinkman, Nathan J; Passe, Melissa A; Schroeder, Darrell R; Said, Sameh M; Nuttall, Gregory A; Oliver, William C; Barbara, David W

2018-02-01

To compare outcomes following inactive prothrombin complex concentrate (PCC) or recombinant activated factor VII (rFVIIa) administration during cardiac surgery. Retrospective propensity-matched analysis. Academic tertiary-care center. Patients undergoing cardiac surgery requiring cardiopulmonary bypass who received either rFVIIa or the inactive 3-factor PCC. Outcomes following intraoperative administration of rFVIIa (263) or factor IX complex (72) as rescue therapy to treat bleeding. In the 24 hours after surgery, propensity-matched patients receiving PCC versus rFVIIa had significantly less chest tube outputs (median difference -464 mL, 95% confidence interval [CI] -819 mL to -110 mL), fresh frozen plasma transfusion rates (17% v 38%, p = 0.028), and platelet transfusion rates (26% v 49%, p = 0.027). There were no significant differences between propensity-matched groups in postoperative stroke, deep venous thrombosis, pulmonary embolism, myocardial infarction, or intracardiac thrombus. Postoperative dialysis was significantly less likely in patients administered PCC versus rFVIIa following propensity matching (odds ratio = 0.3, 95% CI 0.1-0.7). No significant difference in 30-day mortality in patients receiving PCC versus rFVIIa was present following propensity matching. Use of rFVIIa versus inactive PCCs was significantly associated with renal failure requiring dialysis and increased postoperative bleeding and transfusions. Copyright © 2018 Elsevier Inc. All rights reserved.

A review of the application of propensity score methods yielded increasing use, advantages in specific settings, but not substantially different estimates compared with conventional multivariable methods

PubMed Central

Stürmer, Til; Joshi, Manisha; Glynn, Robert J.; Avorn, Jerry; Rothman, Kenneth J.; Schneeweiss, Sebastian

2006-01-01

Objective Propensity score analyses attempt to control for confounding in non-experimental studies by adjusting for the likelihood that a given patient is exposed. Such analyses have been proposed to address confounding by indication, but there is little empirical evidence that they achieve better control than conventional multivariate outcome modeling. Study design and methods Using PubMed and Science Citation Index, we assessed the use of propensity scores over time and critically evaluated studies published through 2003. Results Use of propensity scores increased from a total of 8 papers before 1998 to 71 in 2003. Most of the 177 published studies abstracted assessed medications (N=60) or surgical interventions (N=51), mainly in cardiology and cardiac surgery (N=90). Whether PS methods or conventional outcome models were used to control for confounding had little effect on results in those studies in which such comparison was possible. Only 9 out of 69 studies (13%) had an effect estimate that differed by more than 20% from that obtained with a conventional outcome model in all PS analyses presented. Conclusions Publication of results based on propensity score methods has increased dramatically, but there is little evidence that these methods yield substantially different estimates compared with conventional multivariable methods. PMID:16632131

Impact of prestroke selective serotonin reuptake inhibitor treatment on stroke severity and mortality.

PubMed

Mortensen, Janne Kaergaard; Larsson, Heidi; Johnsen, Søren Paaske; Andersen, Grethe

2014-07-01

Selective serotonin reuptake inhibitors (SSRIs) have been associated with an increased risk of bleeding but also a possible neuroprotective effect in stroke. We aimed to examine the implications of prestroke SSRI use in hemorrhagic and ischemic stroke. We conducted a registry-based propensity score-matched follow-up study among first-ever patients with hemorrhage and ischemic stroke in Denmark (2003-2012). Multiple conditional logistic regression was used to compute adjusted odds ratios of severe stroke and death within 30 days. Among 1252 hemorrhagic strokes (626 prestroke SSRI users and 626 propensity score-matched nonusers), prestroke SSRI use was associated with an increased risk of the strokes being severe (adjusted propensity score-matched odds ratios, 1.41; confidence interval, 1.08-1.84) and an increased risk of death within 30 days (adjusted propensity score-matched odds ratios, 1.60; confidence interval, 1.17-2.18). Among 8956 patients with ischemic stroke (4478 prestroke SSRI users and 4478 propensity score-matched nonusers), prestroke SSRI use was not associated with the risk of severe stroke or death within 30 days. Prestroke SSRI use is associated with increased stroke severity and mortality in patients with hemorrhagic stroke. Although prestroke depression in itself may increase stroke severity and mortality, this was not found in SSRI users with ischemic stroke. © 2014 American Heart Association, Inc.

Breakdown of the reaction-diffusion master equation with nonelementary rates

NASA Astrophysics Data System (ADS)

Smith, Stephen; Grima, Ramon

2016-05-01

The chemical master equation (CME) is the exact mathematical formulation of chemical reactions occurring in a dilute and well-mixed volume. The reaction-diffusion master equation (RDME) is a stochastic description of reaction-diffusion processes on a spatial lattice, assuming well mixing only on the length scale of the lattice. It is clear that, for the sake of consistency, the solution of the RDME of a chemical system should converge to the solution of the CME of the same system in the limit of fast diffusion: Indeed, this has been tacitly assumed in most literature concerning the RDME. We show that, in the limit of fast diffusion, the RDME indeed converges to a master equation but not necessarily the CME. We introduce a class of propensity functions, such that if the RDME has propensities exclusively of this class, then the RDME converges to the CME of the same system, whereas if the RDME has propensities not in this class, then convergence is not guaranteed. These are revealed to be elementary and nonelementary propensities, respectively. We also show that independent of the type of propensity, the RDME converges to the CME in the simultaneous limit of fast diffusion and large volumes. We illustrate our results with some simple example systems and argue that the RDME cannot generally be an accurate description of systems with nonelementary rates.

Getting to the Root of Fine Motor Skill Performance in Dentistry: Brain Activity During Dental Tasks in a Virtual Reality Haptic Simulation

PubMed Central

Bridges, Susan M; Zhu, Frank; Leung, W Keung; Burrow, Michael F; Poolton, Jamie; Masters, Rich SW

2017-01-01

Background There is little evidence considering the relationship between movement-specific reinvestment (a dimension of personality which refers to the propensity for individuals to consciously monitor and control their movements) and working memory during motor skill performance. Functional near-infrared spectroscopy (fNIRS) measuring oxyhemoglobin demands in the frontal cortex during performance of virtual reality (VR) psychomotor tasks can be used to examine this research gap. Objective The aim of this study was to determine the potential relationship between the propensity to reinvest and blood flow to the dorsolateral prefrontal cortices of the brain. A secondary aim was to determine the propensity to reinvest and performance during 2 dental tasks carried out using haptic VR simulators. Methods We used fNIRS to assess oxygen demands in 24 undergraduate dental students during 2 dental tasks (clinical, nonclinical) on a VR haptic simulator. We used the Movement-Specific Reinvestment Scale questionnaire to assess the students’ propensity to reinvest. Results Students with a high propensity for movement-specific reinvestment displayed significantly greater oxyhemoglobin demands in an area associated with working memory during the nonclinical task (Spearman correlation, rs=.49, P=.03). Conclusions This small-scale study suggests that neurophysiological differences are evident between high and low reinvesters during a dental VR task in terms of oxyhemoglobin demands in an area associated with working memory. PMID:29233801

The kinetic and mechanical aspects of hydrogen-induced failure in metals. Ph.D. Thesis, 1971

NASA Technical Reports Server (NTRS)

Nelson, H. G.

1972-01-01

Premature hydrogen-induced failure observed to occur in many metal systems involves three stages of fracture: (1) crack initiation, (2) stable slow crack growth, and (3) unstable rapid crack growth. The presence of hydrogen at some critical location on the metal surface or within the metal lattice was shown to influence one or both of the first two stages of brittle fracture but has a negligible effect on the unstable rapid crack growth stage. The relative influence of the applied parameters of time, temperature, etc., on the propensity of a metal to exhibit hydrogen induced premature failure was investigated.

Bilayer Deformation, Pores, and Micellation Induced by Oxidized Lipids.

PubMed

Boonnoy, Phansiri; Jarerattanachat, Viwan; Karttunen, Mikko; Wong-Ekkabut, Jirasak

2015-12-17

The influence of different oxidized lipids on lipid bilayers was investigated with 16 individual 1 μs atomistic molecular dynamics (MD) simulations. Binary mixtures of lipid bilayers of 1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphatidylcholine (PLPC) and its peroxide and aldehyde products were performed at different concentrations. In addition, an asymmetrical short chain lipid, 1-palmitoyl-2-decanoyl-sn-glycero-3-phosphatidylcholine (PDPC), was used to compare the effects of polar/apolar groups in the lipid tail on lipid bilayer. Although water defects occurred with both aldehyde and peroxide lipids, full pore formation was observed only for aldehyde lipids. At medium concentrations the pores were stable. At higher concentrations, however, the pores became unstable and micellation occurred. Data analysis shows that aldehyde lipids' propensity for pore formation is due to their shorter and highly mobile tail. The highly polar peroxide lipids are stabilized by strong hydrogen bonds with interfacial water.

Performance assessment of a submerged membrane bioreactor using a novel microbial consortium.

PubMed

Chon, Kangmin; Lee, Kyungpyo; Kim, In-Soo; Jang, Am

2016-06-01

The performance of a submerged membrane bioreactor (MBR) with and without a novel microbial consortium (NMBR vs. CMBR) was compared to provide deeper insights into the effects of changes in water quality and dissolved organic matter (DOM) characteristics by a novel microbial consortium on the fouling characteristics of MBR processes. Despite similar operating conditions and identical DOM properties in the feed waters, NMBR exhibited a lower propensity to release polysaccharide-like compounds with low molecular weight by bacterial activities compared to CMBR. These compounds have a great fouling potential for MBR processes. Therefore, an increase in the transmembrane pressure (TMP) of NMBR (normalized TMP (TMP/TMP0): 1.14) was much slower and less significant than that observed in CMBR (TMP/TMP0: 2.61). These observations imply that the novel microbial consortium can efficiently mitigate membrane fouling by hydrophilic DOM in MBR processes. Copyright © 2016 Elsevier Ltd. All rights reserved.

Improving the Photo-Oxidative Performance of Bi2MoO6 by Harnessing the Synergy between Spatial Charge Separation and Rational Co-Catalyst Deposition.

PubMed

Wu, Xuelian; Hart, Judy N; Wen, Xiaoming; Wang, Liang; Du, Yi; Dou, Shi Xue; Ng, Yun Hau; Amal, Rose; Scott, Jason

2018-03-21

It has been reported that photogenerated electrons and holes can be directed toward specific crystal facets of a semiconductor particle, which is believed to arise from the differences in their surface electronic structures, suggesting that different facets can act as either photoreduction or photo-oxidation sites. This study examines the propensity for this effect to occur in faceted, plate-like bismuth molybdate (Bi 2 MoO 6 ), which is a useful photocatalyst for water oxidation. Photoexcited electrons and holes are shown to be spatially separated toward the {100} and {001}/{010} facets of Bi 2 MoO 6 , respectively, by facet-dependent photodeposition of noble metals (Pt, Au, and Ag) and metal oxides (PbO 2 , MnO x , and CoO x ). Theoretical calculations revealed that differences in energy levels between the conduction bands and valence bands of the {100} and {001}/{010} facets can contribute to electrons and holes being drawn to different surfaces of the plate-like Bi 2 MoO 6 . Utilizing this knowledge, the photo-oxidative capability of Bi 2 MoO 6 was improved by adding an efficient water oxidation co-catalyst, CoO x , to the system, whereby the extent of enhancement was shown to be governed by the co-catalyst location. A greater oxygen evolution occurred when CoO x was selectively deposited on the hole-rich {001}/{010} facets of Bi 2 MoO 6 compared to when CoO x was randomly located across all of the facets. The elevated performance exhibited for the selectively loaded CoO x /Bi 2 MoO 6 was ascribed to the greater opportunity for hole trapping by the co-catalyst being accentuated over other potentially detrimental effects, such as the co-catalyst acting as a recombination medium and/or covering reactive sites. The results indicate that harnessing the synergy between the spatial charge separation and the co-catalyst location on the appropriate facets of plate-like Bi 2 MoO 6 can promote its photocatalytic activity.

Nano-socketed nickel particles with enhanced coking resistance grown in situ by redox exsolution

NASA Astrophysics Data System (ADS)

Neagu, Dragos; Oh, Tae-Sik; Miller, David N.; Ménard, Hervé; Bukhari, Syed M.; Gamble, Stephen R.; Gorte, Raymond J.; Vohs, John M.; Irvine, John T. S.

2015-09-01

Metal particles supported on oxide surfaces are used as catalysts for a wide variety of processes in the chemical and energy conversion industries. For catalytic applications, metal particles are generally formed on an oxide support by physical or chemical deposition, or less commonly by exsolution from it. Although fundamentally different, both methods might be assumed to produce morphologically and functionally similar particles. Here we show that unlike nickel particles deposited on perovskite oxides, exsolved analogues are socketed into the parent perovskite, leading to enhanced stability and a significant decrease in the propensity for hydrocarbon coking, indicative of a stronger metal-oxide interface. In addition, we reveal key surface effects and defect interactions critical for future design of exsolution-based perovskite materials for catalytic and other functionalities. This study provides a new dimension for tailoring particle-substrate interactions in the context of increasing interest for emergent interfacial phenomena.

β-Synuclein suppresses both the initiation and amplification steps of α-synuclein aggregation via competitive binding to surfaces

NASA Astrophysics Data System (ADS)

Brown, James W. P.; Buell, Alexander K.; Michaels, Thomas C. T.; Meisl, Georg; Carozza, Jacqueline; Flagmeier, Patrick; Vendruscolo, Michele; Knowles, Tuomas P. J.; Dobson, Christopher M.; Galvagnion, Céline

2016-11-01

α-Synuclein is an intrinsically disordered protein that is associated with the pathogenesis of Parkinson’s disease through the processes involved in the formation of amyloid fibrils. α and β-synuclein are homologous proteins found at comparable levels in presynaptic terminals but β-synuclein has a greatly reduced propensity to aggregate and indeed has been found to inhibit α-synuclein aggregation. In this paper, we describe how sequence differences between α- and β-synuclein affect individual microscopic processes in amyloid formation. In particular, we show that β-synuclein strongly suppresses both lipid-induced aggregation and secondary nucleation of α-synuclein by competing for binding sites at the surfaces of lipid vesicles and fibrils, respectively. These results suggest that β-synuclein can act as a natural inhibitor of α-synuclein aggregation by reducing both the initiation of its self-assembly and the proliferation of its aggregates.

Kinetics of conjugative gene transfer on surfaces in granular porous media

NASA Astrophysics Data System (ADS)

Massoudieh, A.; Crain, C.; Lambertini, E.; Nelson, K. E.; Barkouki, T.; L'Amoreaux, P.; Loge, F. J.; Ginn, T. R.

2010-03-01

The transfer of genetic material among bacteria in the environment can occur both in the planktonic and attached state. Given the propensity of organisms to exist in sessile microbial communities in oligotrophic subsurface conditions, and that such conditions typify the subsurface, this study focuses on exploratory modeling of horizontal gene transfer among surface-associated Escherichiacoli in the subsurface. The mathematics so far used to describe the kinetics of conjugation in biofilms are developed largely from experimental observations of planktonic gene transfer, and are absent of lags or plasmid stability that appear experimentally. We develop a model and experimental system to quantify bacterial filtration and gene transfer in the attached state, on granular porous media. We include attachment kinetics described in Nelson et al. (2007) using the filtration theory approach of Nelson and Ginn (2001, 2005) with motility of E. coli described according to Biondi et al. (1998).

Kinetics of conjugative gene transfer on surfaces in granular porous media

NASA Astrophysics Data System (ADS)

Ginn, T.; Massoudieh, A.; Nelson, K.; Mathew, A.; Lambertini, E.

2005-12-01

The transfer of genetic material among bacteria in the environment can occur both in the planktonic and attached state. Given the propensity of organisms to exist in sessile microbial communities in oligotrophic conditions, and that such conditions typify the subsurface, this study focuses on exploratory modeling of horizontal gene transfer among surface-associated E. coli in the subsurface. The mathematics so far used to describe the kinetics of conjugation in biofilms are developed largely from experimental observations of planktonic gene transfer, and are absent of lags or plasmid stability that appear experimentally. We develop a model for bacterial filtration and gene transfer in the attached state, for the early stages of biofilm formation using a recently revised filtration theory approach (Nelson and Ginn, 2005) with motility of E. coli described as a continuous time random walk according to data from microflow chamber experiments (Biondi et al., 2002).

Grain Size Modulation and Interfacial Engineering of CH3 NH3 PbBr3 Emitter Films through Incorporation of Tetraethylammonium Bromide.

PubMed

Jamaludin, Nur Fadilah; Yantara, Natalia; Ng, Yan Fong; Li, Mingjie; Goh, Teck Wee; Thirumal, Krishnamoorthy; Sum, Tze Chien; Mathews, Nripan; Soci, Cesare; Mhaisalkar, Subodh

2018-05-07

Metal halide perovskites have demonstrated breakthrough performances as absorber and emitter materials for photovoltaic and display applications respectively. However, despite the low manufacturing cost associated with solution-based processing, the propensity for defect formation with this technique has led to an increasing need for defect passivation. Here, we present an inexpensive and facile method to remedy surface defects through a postdeposition treatment process using branched alkylammonium cation species. The simultaneous realignment of interfacial energy levels upon incorporation of tetraethylammonium bromide onto the surface of CH 3 NH 3 PbBr 3 films contributes favorably toward the enhancement in overall light-emitting diode characteristics, achieving maximum luminance, current efficiency, and external quantum efficiency values of 11 000 cd m -2 , 0.68 cd A -1 , and 0.16 %, respectively. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Stabilization Effect of Amino Acid Side Chains in Peptide Assemblies on Graphite Studied by Scanning Tunneling Microscopy.

PubMed

Guo, Yuanyuan; Hou, Jingfei; Zhang, Xuemei; Yang, Yanlian; Wang, Chen

2017-04-19

An analysis is presented of the effects of amino acid side chains on peptide assemblies in ambient conditions on a graphite surface. The molecularly resolved assemblies of binary peptides are examined with scanning tunneling microscopy. A comparative analysis of the assembly structures reveals that the lamellae width has an appreciable dependence on the peptide sequence, which could be considered as a manifestation of a stabilizing effect of side-chain moieties of amino acids with high (phenylalanine) and low (alanine, asparagine, histidine and aspartic acid) propensities for aggregation. These amino acids are representative for the chemical structures involving the side chains of charged (histidine and aspartic acid), aromatic (phenylalanine), hydrophobic (alanine), and hydrophilic (asparagine) amino acids. These results might provide useful insight for understanding the effects of sequence on the assembly of surface-bound peptides. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Personality Correlates of the Reinforcement Propensities of Leaders.

ERIC Educational Resources Information Center

Hinton, Bernard L.; Barrow, Jeffrey C.

A study was done to investigate the relationship between a selected set of personality dimensions and the propensities of supervisors to use varying levels of both positive and negative reinforcements. Data were collected during exercises involving 129 male undergraduate business students carried out in a behavioral laboratory wherein a…

Propensity Score Matching within Prognostic Strata

ERIC Educational Resources Information Center

Kelcey, Ben

2013-01-01

A central issue in nonexperimental studies is identifying comparable individuals to remove selection bias. One common way to address this selection bias is through propensity score (PS) matching. PS methods use a model of the treatment assignment to reduce the dimensionality of the covariate space and identify comparable individuals. parallel to…

Spendency: Students' Propensity to Use System Currency

ERIC Educational Resources Information Center

Snow, Erica L.; Allen, Laura K.; Jackson, G. Tanner; McNamara, Danielle S.

2015-01-01

Using students' process data from the game-based Intelligent Tutoring System (ITS) iSTART-ME, the current study examines students' propensity to use system currency to unlock game-based features, (i.e., referred to here as "spendency"). This study examines how spendency relates to students' interaction preferences, in-system performance,…

Using Propensity Scores to Reduce Selection Bias in Mathematics Education Research

ERIC Educational Resources Information Center

Graham, Suzanne E.

2010-01-01

Selection bias is a problem for mathematics education researchers interested in using observational rather than experimental data to make causal inferences about the effects of different instructional methods in mathematics on student outcomes. Propensity score methods represent 1 approach to dealing with such selection bias. This article…

Multilevel Propensity Score Matching within and across Schools

ERIC Educational Resources Information Center

Kelcey, Benjamin

2011-01-01

A central issue in nonexperimental studies is the identification of comparable individuals (e.g. students) to remove selection bias. One such increasingly common method to identify comparable individuals and address selection bias is the propensity score (PS). PS methods rely on a model of the treatment assignment to identify comparable…

Propensity Score Analysis: An Alternative Statistical Approach for HRD Researchers

ERIC Educational Resources Information Center

Keiffer, Greggory L.; Lane, Forrest C.

2016-01-01

Purpose: This paper aims to introduce matching in propensity score analysis (PSA) as an alternative statistical approach for researchers looking to make causal inferences using intact groups. Design/methodology/approach: An illustrative example demonstrated the varying results of analysis of variance, analysis of covariance and PSA on a heuristic…

Authoritarian Parenting, Power Distance, and Bullying Propensity

ERIC Educational Resources Information Center

Georgiou, Stelios N.; Stavrinides, Panayiotis; Fousiani, Kyriaki

2013-01-01

This study aimed at examining the existing relation among parenting, cultural value orientation, and bullying propensity at school. The participants (N = 231) were early adolescents randomly selected from 11 different schools in urban and rural areas of Cyprus. The results showed that a statistically significant relation exists between parental…

Quantitatively identifying the roles of interfacial water and solid surface in governing peptide adsorption.

PubMed

Xu, Zhijun; Yang, Xiao; Wei, Qichao; Zhao, Weilong; Cui, Beiliang; Yang, Xiaoning; Sahai, Nita

2018-06-11

Understanding the molecular mechanism of protein adsorption on solids is critical to their applications in materials synthesis and tissue engineering. Though the water phase at the surface/water interface has been recognized as three types: free water in the bulk region, intermediate water phase and surface-bound water layers adjacent to the surface, the roles of the water and surface in determining the protein adsorption are not clearly identified, particularly at the quantitative level. Herein, we provide a methodology involving the combination of microsecond strengthen sampling simulation and force integration to quantitatively characterize the water-induced contribution and the peptide-surface interactions into the adsorption free energy. Using hydroxyapatite and graphene surfaces as examples, we demonstrate how the distinct interfacial features dominate the delicate force balance between these two thermodynamics parameters, leading to surface preference/resistance to peptide adsorption. Specifically, the water layer provides sustained repelling force against peptide adsorption, as indicated by a monotonic increase in the water-induced free energy profile, whereas the contribution to the free energy from the surface effect is thermodynamically favorable, thus acting as the dominant driving force for peptide adsorptions. More importantly, the revealed adsorption mechanism is critically dictated by the distribution of water phase at the solid/water interface, which plays a crucial role in establishing the force balance between the interactions of the peptide with the water layer and the surface. For the HAP surface, the charged peptide exhibits strong binding affinity to the surface, which is ascribed to the controlling contribution of peptide-surface interaction in the intermediate water phase and the surface-bound water layers are observed as the origin of bioresistance of solid surfaces towards the adsorption of charge-neutral peptides. The preferred peptide adsorption on the graphene, however, is dominated by the surface-induced component at the water layers adjacent to the surface. Our results further elucidate that the intermediate water phase significantly shortens the effective range of the surface dispersion force to guide the diffusion of the peptide to the interface, in sharp contrast to the observation in interfacial systems involving the strong water-surface interaction.

Regime shift of Indian summer monsoon rainfall to a persistent arid state: external forcing versus internal variability

NASA Astrophysics Data System (ADS)

Srivastava, Ankur; Pradhan, Maheswar; Goswami, B. N.; Rao, Suryachandra A.

2017-11-01

The high propensity of deficient monsoon rainfall over the Indian sub-continent in the recent 3 decades (seven deficient monsoons against 3 excess monsoon years) compared to the prior 3 decades has serious implications on the food and water resources in the country. Motivated by the need to understand the high occurrence of deficient monsoon during this period, we examine the change in predictability of the Indian summer monsoon (ISM) and its teleconnections with Indo-Pacific sea surface temperatures between the two periods. The shift in the tropical climate in the late 1970s appears to be one of the major reasons behind this. We find an increased predictability of the ISM in the recent 3 decades owing to reduced `internal' interannual variability (IAV) due to the high-frequency modes, while the `external' IAV arising from the low-frequency modes has remained largely the same. The Indian Ocean Dipole-ISM teleconnection has become positive during the monsoon season in the recent period thereby compensating for the weakened ENSO-ISM teleconnection. The central Pacific El-Niño and the Indian Ocean (IO) warming during the recent 3 decades are working together to realise enhanced ascending motion in the equatorial IO between 70°E and 100°E, preconditioning the Indian monsoon system prone to a deficient state.

Analyses of rear-end crashes based on classification tree models.

PubMed

Yan, Xuedong; Radwan, Essam

2006-09-01

Signalized intersections are accident-prone areas especially for rear-end crashes due to the fact that the diversity of the braking behaviors of drivers increases during the signal change. The objective of this article is to improve knowledge of the relationship between rear-end crashes occurring at signalized intersections and a series of potential traffic risk factors classified by driver characteristics, environments, and vehicle types. Based on the 2001 Florida crash database, the classification tree method and Quasi-induced exposure concept were used to perform the statistical analysis. Two binary classification tree models were developed in this study. One was used for the crash comparison between rear-end and non-rear-end to identify those specific trends of the rear-end crashes. The other was constructed for the comparison between striking vehicles/drivers (at-fault) and struck vehicles/drivers (not-at-fault) to find more complex crash pattern associated with the traffic attributes of driver, vehicle, and environment. The modeling results showed that the rear-end crashes are over-presented in the higher speed limits (45-55 mph); the rear-end crash propensity for daytime is apparently larger than nighttime; and the reduction of braking capacity due to wet and slippery road surface conditions would definitely contribute to rear-end crashes, especially at intersections with higher speed limits. The tree model segmented drivers into four homogeneous age groups: < 21 years, 21-31 years, 32-75 years, and > 75 years. The youngest driver group shows the largest crash propensity; in the 21-31 age group, the male drivers are over-involved in rear-end crashes under adverse weather conditions and the 32-75 years drivers driving large size vehicles have a larger crash propensity compared to those driving passenger vehicles. Combined with the quasi-induced exposure concept, the classification tree method is a proper statistical tool for traffic-safety analysis to investigate crash propensity. Compared to the logistic regression models, tree models have advantages for handling continuous independent variables and easily explaining the complex interaction effect with more than two independent variables. This research recommended that at signalized intersections with higher speed limits, reducing the speed limit to 40 mph efficiently contribute to a lower accident rate. Drivers involved in alcohol use may increase not only rear-end crash risk but also the driver injury severity. Education and enforcement countermeasures should focus on the driver group younger than 21 years. Further studies are suggested to compare crash risk distributions of the driver age for other main crash types to seek corresponding traffic countermeasures.

Assessment of Patient-Specific Surgery Effect Based on Weighted Estimation and Propensity Scoring in the Re-Analysis of the Sciatica Trial

PubMed Central

Mertens, Bart J. A.; Jacobs, Wilco C. H.; Brand, Ronald; Peul, Wilco C.

2014-01-01

We consider a re-analysis of the wait-and-see (control) arm of a recent clinical trial on sciatica. While the original randomised trial was designed to evaluate the public policy effect of a conservative wait-and-see approach versus early surgery, we investigate the impact of surgery at the individual patient level in a re-analysis of the wait-and-see group data. Both marginal structural model re-weighted estimates as well as propensity score adjusted analyses are presented. Results indicate that patients with high propensity to receive surgery may have beneficial effects at 2 years from delayed disc surgery. PMID:25353633

Efficient rejection-based simulation of biochemical reactions with stochastic noise and delays

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

Thanh, Vo Hong, E-mail: vo@cosbi.eu; Priami, Corrado, E-mail: priami@cosbi.eu; Department of Mathematics, University of Trento

2014-10-07

We propose a new exact stochastic rejection-based simulation algorithm for biochemical reactions and extend it to systems with delays. Our algorithm accelerates the simulation by pre-computing reaction propensity bounds to select the next reaction to perform. Exploiting such bounds, we are able to avoid recomputing propensities every time a (delayed) reaction is initiated or finished, as is typically necessary in standard approaches. Propensity updates in our approach are still performed, but only infrequently and limited for a small number of reactions, saving computation time and without sacrificing exactness. We evaluate the performance improvement of our algorithm by experimenting with concretemore » biological models.« less

Complement C3 participation in monocyte adhesion to different surfaces.

PubMed Central

McNally, A K; Anderson, J M

1994-01-01

As part of an ongoing investigation into the role of the monocyte/macrophage in biocompatibility, a major goal is to identify the adhesion mechanisms that initiate and promote the observed in vivo morphologic progression of monocyte-to-macrophage-to-foreign body giant cell on biomaterials. We have exploited differently modified polystyrenes, specific component-depleted sera, and monoclonal antibodies (mAbs) to leukocyte integrins to ask what adhesion mechanisms mediate human blood monocyte adhesion to different surfaces in vitro. Preliminary findings are that monocyte interactions with fluorinated, siliconized, nitrogenated, and oxygenated surfaces are reduced by 50-100% when complement component C3-depleted serum is used for adsorption; reductions vary with material surface properties. Adhesion is restored on all surfaces when C3-depleted serum is replenished with purified C3. Monocyte adhesion to serum-adsorbed surfaces is inhibited by mAbs to the leukocyte integrin beta subunit, CD18 (mAbs 60.3 and MHM23), and partially inhibited by a mAb to the alpha subunit, CD11b (mAb 60.1), suggesting adhesive interactions between adsorbed C3bi (the hemolytically inactive form of the C3b fragment) and the leukocyte integrin CD11b/CD18. However, adsorbed fibrinogen reduces the effectiveness of these mAbs, indicating that alternative adhesion mechanisms may operate depending on the propensities of critical adhesion-mediating components to be adsorbed onto different surfaces. Images PMID:7937848

Adsorption of silica colloids onto like-charged silica surfaces of different roughness

DOE PAGES

Dylla-Spears, R.; Wong, L.; Shen, N.; ...

2017-01-17

Particle adsorption was explored in a model optical polishing system, consisting of silica colloids and like-charged silica surfaces. The adsorption was monitored in situ under various suspension conditions, in the absence of surfactants or organic modifiers, using a quartz crystal microbalance with dissipation monitoring (QCM-D). Changes in surface coverage with particle concentration, particle size, pH, ionic strength and ionic composition were quantified by QCM-D and further characterized ex situ by atomic force microscopy (AFM). A Monte Carlo model was used to describe the kinetics of particle deposition and provide insights on scaling with particle concentration. Transitions from near-zero adsorption tomore » measurable adsorption were compared with equilibrium predictions made using the Deraguin-Verwey-Landau-Overbeek (DLVO) theory. In addition, the impact of silica surface roughness on the propensity for particle adsorption was studied on various spatial scale lengths by intentionally roughening the QCM sensor surface using polishing methods. It was found that a change in silica surface roughness at the AFM scale from 1.3 nm root-mean-square (rms) to 2.7 nm rms resulted in an increase in silica particle adsorption of 3-fold for 50-nm diameter particles and 1.3-fold for 100-nm diameter particles—far exceeding adsorption observed by altering suspension conditions alone, potentially because roughness at the proper scale reduces the total separation distance between particle and surface.« less

MODFLOW-based coupled surface water routing and groundwater-flow simulation

USGS Publications Warehouse

Hughes, Joseph D.; Langevin, Christian D.; White, Jeremy T.

2015-01-01

In this paper, we present a flexible approach for simulating one- and two-dimensional routing of surface water using a numerical surface water routing (SWR) code implicitly coupled to the groundwater-flow process in MODFLOW. Surface water routing in SWR can be simulated using a diffusive-wave approximation of the Saint-Venant equations and/or a simplified level-pool approach. SWR can account for surface water flow controlled by backwater conditions caused by small water-surface gradients or surface water control structures. A number of typical surface water control structures, such as culverts, weirs, and gates, can be represented, and it is possible to implement operational rules to manage surface water stages and streamflow. The nonlinear system of surface water flow equations formulated in SWR is solved by using Newton methods and direct or iterative solvers. SWR was tested by simulating the (1) Lal axisymmetric overland flow, (2) V-catchment, and (3) modified Pinder-Sauer problems. Simulated results for these problems compare well with other published results and indicate that SWR provides accurate results for surface water-only and coupled surface water/groundwater problems. Results for an application of SWR and MODFLOW to the Snapper Creek area of Miami-Dade County, Florida, USA are also presented and demonstrate the value of coupled surface water and groundwater simulation in managed, low-relief coastal settings.

Saline Groundwater from Coastal Aquifers As a Source for Desalination.

PubMed

Stein, Shaked; Russak, Amos; Sivan, Orit; Yechieli, Yoseph; Rahav, Eyal; Oren, Yoram; Kasher, Roni

2016-02-16

Reverse osmosis (RO) seawater desalination is currently a widespread means of closing the gap between supply and demand for potable water in arid regions. Currently, one of the main setbacks of RO operation is fouling, which hinders membrane performance and induces pressure loss, thereby reducing system efficiency. An alternative water source is saline groundwater with salinity close to seawater, pumped from beach wells in coastal aquifers which penetrate beneath the freshwater-seawater interface. In this research, we studied the potential use of saline groundwater of the coastal aquifer as feedwater for desalination in comparison to seawater using fieldwork and laboratory approaches. The chemistry, microbiology and physical properties of saline groundwater were characterized and compared with seawater. Additionally, reverse osmosis desalination experiments in a cross-flow system were performed, evaluating the permeate flux, salt rejection and fouling propensities of the different water types. Our results indicated that saline groundwater was significantly favored over seawater as a feed source in terms of chemical composition, microorganism content, silt density, and fouling potential, and exhibited better desalination performance with less flux decline. Saline groundwater may be a better water source for desalination by RO due to lower fouling potential, and reduced pretreatment costs.

Hydrophilic Dogwood Extracts as Materials for Reducing the Skin Irritation Potential of Body Wash Cosmetics.

PubMed

Nizioł-Łukaszewska, Zofia; Osika, Paweł; Wasilewski, Tomasz; Bujak, Tomasz

2017-02-19

A significant problem related to the use of surfactants in body wash cosmetics is their propensity to trigger skin irritations. Only scarce literature exists on the effect of plant extracts on the skin irritation potential. The present study is an attempt to determine the effect of hydrophilic dogwood extracts on the irritant potential of body wash gels. Extractants used in the study were water and mixtures of water with glycerine, water with trimethylglycine (betaine), and water with plant-derived glycol (propanediol). The basic biochemical properties, i.e., the ability to neutralize free radicals, and the content of polyphenols, anthocyanins and flavonoids, were determined. An attempt was undertaken to analyze the impact of the extract added to natural body wash gel formulations on product properties. The skin irritation potential was assessed by determining the zein number and the increase in the pH level of the bovine serum albumin (BSA) solution. The viscosity and foaming ability of the resulting products were evaluated. The studies revealed that an addition of dogwood extract contributes to an improvement in the properties of body wash gels and significantly increases the safety of product use through reducing the skin irritation effect.

Conformational study of bovine lactoferricin in membrane-micking conditions by molecular dynamics simulation and circular dichroism.

PubMed

Daidone, Isabella; Magliano, Alessandro; Di Nola, Alfredo; Mignogna, Giuseppina; Clarkson, Matilda Manuela; Lizzi, Anna Rita; Oratore, Arduino; Mazza, Fernando

2011-04-01

Lactoferricins are potent antimicrobial peptides released by pepsin cleavage of Lactoferrins. Bovine Lactoferricin (LfcinB) has higher activity than the intact bovine Lactoferrin, and is the most active among the other Lactoferricins of human, murine and caprine origin. In the intact protein the fragment corresponding to LfcinB is in an helical conformation, while in water LfcinB adopts an amphipathic β-hairpin structure. However, whether any of these structural motifs is the antibacterial active conformation, i.e., the one interacting with bacterial membrane components, remains to be seen. Here we present Circular Dichroism (CD) spectra and Molecular Dynamics (MD) simulations indicating that in membrane-mimicking solvents the LfcinB adopts an amphipathic β-hairpin structure similar to that observed in water, but differing in the dynamic behavior of the side-chains of the two tryptophan residues. In the membrane-mimicking solvent these side-chains show a high propensity to point towards the hydrophobic environment, rather than being in the hydrophobic core as seen in water, while the backbone preserves the hairpin conformation as found in water. These results suggest that the tryptophans might act as anchors pulling the stable, solvent-invariant hairpin structure into the membrane.

Toward a Propensity-Oriented Player Typology in Educational Mobile Games

ERIC Educational Resources Information Center

Gholizadeh, Mehran; Taghiyareh, Fattaneh; Alvandkoohi, Saeed

2018-01-01

The pivotal role of identifying types of players is inevitable in the game contexts, and educational games are not an exception. This article aims to present a model of player-game interaction in the mobile game-based learning setting regarding the behavioral propensity. This model comprises five different features inherited from the player…

Does Matching Quality Matter in Mode Comparison Studies?

ERIC Educational Resources Information Center

Zeng, Ji; Yin, Ping; Shedden, Kerby A.

2015-01-01

This article provides a brief overview and comparison of three matching approaches in forming comparable groups for a study comparing test administration modes (i.e., computer-based tests [CBT] and paper-and-pencil tests [PPT]): (a) a propensity score matching approach proposed in this article, (b) the propensity score matching approach used by…

Using Propensity Score Matching to Test the Community College Penalty Assumption

ERIC Educational Resources Information Center

Dietrich, Cecile C.; Lichtenberger, Eric J.

2015-01-01

Research studies have been ambivalent about whether enrolling in community college makes completing a bachelor's degree less likely than directly enrolling in a four-year institution. This study uses propensity score matching with a posttreatment adjustment to determine the treatment effect associated with taking the community college to four-year…

Flash-Fire Propensity and Heat-Release Rate Studies of Improved Fire Resistant Materials

NASA Technical Reports Server (NTRS)

Fewell, L. L.

1978-01-01

Twenty-six improved fire resistant materials were tested for flash-fire propensity and heat release rate properties. The tests were conducted to obtain a descriptive index based on the production of ignitable gases during the thermal degradation process and on the response of the materials under a specific heat load.

Assessing Student Achievement in Large-Scale Educational Programs Using Hierarchical Propensity Scores

ERIC Educational Resources Information Center

Vaughan, Angela L.; Lalonde, Trent L.; Jenkins-Guarnieri, Michael A.

2014-01-01

Many researchers assessing the efficacy of educational programs face challenges due to issues with non-randomization and the likelihood of dependence between nested subjects. The purpose of the study was to demonstrate a rigorous research methodology using a hierarchical propensity score matching method that can be utilized in contexts where…

An Assessment of Propensity Score Matching as a Nonexperimental Impact Estimator: Evidence from Mexico's PROGRESA Program

ERIC Educational Resources Information Center

Diaz, Juan Jose; Handa, Sudhanshu

2006-01-01

Not all policy questions can be addressed by social experiments. Nonexperimental evaluation methods provide an alternative to experimental designs but their results depend on untestable assumptions. This paper presents evidence on the reliability of propensity score matching (PSM), which estimates treatment effects under the assumption of…

Military Enlistment Propensity: New Directions for Research.

ERIC Educational Resources Information Center

Legree, Peter J.; Pifer, Mark

Since the advent of the all volunteer force, the U.S. military has supported research to monitor, understand, and influence the propensity of American youth to enlist in the military. Interest in understanding determinants of military enlistment has increased since 1992 due to the shrinking size of the available youth cohort, competing demands for…

Understanding Foster Youth Outcomes: Is Propensity Scoring Better than Traditional Methods?

ERIC Educational Resources Information Center

Berzin, Stephanie Cosner

2010-01-01

Objectives: This study seeks to examine the relationship between foster care and outcomes using multiple comparison methods to account for factors that put foster youth at risk independent of care. Methods: Using the National Longitudinal Survey of Youth 1997, matching, propensity scoring, and comparisons to the general population are used to…

Learning and Propensity for Changing the Job Situation during Downsizing

ERIC Educational Resources Information Center

Gustavsson, Maria

2012-01-01

Purpose: The purpose of this paper is to investigate individuals' learning and propensity for changing their job situation during downsizing in a company. Design/methodology/approach: A case study was carried out in an industrial company that had undergone major downsizing to adapt to changes in production. Approximately 100 employees retrained at…

The Use of Propensity Scores as a Matching Strategy

ERIC Educational Resources Information Center

John, Lindsay; Wright, Robin; Duku, Eric K.; Willms, J. Douglas

2008-01-01

Objectives: This study reports on the concept and method of linear propensity scores used to obtain a comparison group from the National Longitudinal Survey of Children and Youth to assess the effects of a longitudinal, structured arts program for Canadian youth (aged 9 to 15 years) from low-income, multicultural communities. Method: This study…

Applications of Small Area Estimation to Generalization with Subclassification by Propensity Scores

ERIC Educational Resources Information Center

Chan, Wendy

2018-01-01

Policymakers have grown increasingly interested in how experimental results may generalize to a larger population. However, recently developed propensity score-based methods are limited by small sample sizes, where the experimental study is generalized to a population that is at least 20 times larger. This is particularly problematic for methods…

Organizational Cultures and Employees' Propensity to File Claims and/or Engage in Litigious Conduct

ERIC Educational Resources Information Center

Abracosa, Gerilynn P.

2013-01-01

Purpose: The purposes of this study were to (a) investigate the connections between aspects of organizational cultures and employees' propensity to file claims and/or engage in litigious conduct against their organization, (b) ascertain behaviors of managers and supervisors implicitly sanctioned by the organization's culture that trigger employees…

Propensity Score Estimation with Data Mining Techniques: Alternatives to Logistic Regression

ERIC Educational Resources Information Center

Keller, Bryan S. B.; Kim, Jee-Seon; Steiner, Peter M.

2013-01-01

Propensity score analysis (PSA) is a methodological technique which may correct for selection bias in a quasi-experiment by modeling the selection process using observed covariates. Because logistic regression is well understood by researchers in a variety of fields and easy to implement in a number of popular software packages, it has…

Career College Governance: A Study of the Faculty's Propensity to Participate

ERIC Educational Resources Information Center

King, Stephen H.

2012-01-01

This study investigated faculty perceptions of and propensity to participate in shared governance activities in proprietary, post-secondary educational institutions. The sample population for this study (n = 22) included adjunct and full-time faculty members and administrators selected through a snowball sampling method and initially inclusive of…

The Propensity of Permanently Disabled Workers to Hire Lawyers.

ERIC Educational Resources Information Center

Borba, Philip S.; Appel, David

1987-01-01

This study examined 1,060 California workers with permanent injuries to identify the factors that influence the propensity to hire an attorney for the purpose of contesting their benefit awards. These factors include (1) educational level, (2) union membership, (3) seriousness of the injury, and (4) availability of additional income sources.…

Intrinsic Determinants of Neurotoxic Aggregate Formation by the Amyloid β Peptide

PubMed Central

Brorsson, Ann-Christin; Bolognesi, Benedetta; Tartaglia, Gian Gaetano; Shammas, Sarah L.; Favrin, Giorgio; Watson, Ian; Lomas, David A.; Chiti, Fabrizio; Vendruscolo, Michele; Dobson, Christopher M.; Crowther, Damian C.; Luheshi, Leila M.

2010-01-01

Abstract The extent to which proteins aggregate into distinct structures ranging from prefibrillar oligomers to amyloid fibrils is key to the pathogenesis of many age-related degenerative diseases. We describe here for the Alzheimer's disease-related amyloid β peptide (Aβ) an investigation of the sequence-based determinants of the balance between the formation of prefibrillar aggregates and amyloid fibrils. We show that by introducing single-point mutations, it is possible to convert the normally harmless Aβ40 peptide into a pathogenic species by increasing its relative propensity to form prefibrillar but not fibrillar aggregates, and, conversely, to abolish the pathogenicity of the highly neurotoxic E22G Aβ42 peptide by reducing its relative propensity to form prefibrillar species rather than mature fibrillar ones. This observation can be rationalized by the demonstration that whereas regions of the sequence of high aggregation propensity dominate the overall tendency to aggregate, regions with low intrinsic aggregation propensities exert significant control over the balance of the prefibrillar and fibrillar species formed, and therefore play a major role in determining the neurotoxicity of the Aβ peptide. PMID:20409489

Models for the propensity score that contemplate the positivity assumption and their application to missing data and causality.

PubMed

Molina, J; Sued, M; Valdora, M

2018-06-05

Generalized linear models are often assumed to fit propensity scores, which are used to compute inverse probability weighted (IPW) estimators. To derive the asymptotic properties of IPW estimators, the propensity score is supposed to be bounded away from zero. This condition is known in the literature as strict positivity (or positivity assumption), and, in practice, when it does not hold, IPW estimators are very unstable and have a large variability. Although strict positivity is often assumed, it is not upheld when some of the covariates are unbounded. In real data sets, a data-generating process that violates the positivity assumption may lead to wrong inference because of the inaccuracy in the estimations. In this work, we attempt to conciliate between the strict positivity condition and the theory of generalized linear models by incorporating an extra parameter, which results in an explicit lower bound for the propensity score. An additional parameter is added to fulfil the overlap assumption in the causal framework. Copyright © 2018 John Wiley & Sons, Ltd.

Multigroup Propensity Score Approach to Evaluating an Effectiveness Trial of the New Beginnings Program.

PubMed

Tein, Jenn-Yun; Mazza, Gina L; Gunn, Heather J; Kim, Hanjoe; Stuart, Elizabeth A; Sandler, Irwin N; Wolchik, Sharlene A

2018-06-01

We used a multigroup propensity score approach to evaluate a randomized effectiveness trial of the New Beginnings Program (NBP), an intervention targeting divorced or separated families. Two features of effectiveness trials, high nonattendance rates and inclusion of an active control, make program effects harder to detect. To estimate program effects based on actual intervention participation, we created a synthetic inactive control comprised of nonattenders and assessed the impact of attending the NBP or active control relative to no intervention (inactive control). We estimated propensity scores using generalized boosted models and applied inverse probability of treatment weighting for the comparisons. Relative to the inactive control, NBP strengthened parenting quality as well as reduced child exposure to interparental conflict, parent psychological distress, and child internalizing problems. Some effects were moderated by parent gender, parent ethnicity, or child age. On the other hand, the effects of active versus inactive control were minimal for parenting and in the unexpected direction for child internalizing problems. Findings from the propensity score approach complement and enhance the interpretation of findings from the intention-to-treat approach.

Graphic report of the results from propensity score method analyses.

PubMed

Shrier, Ian; Pang, Menglan; Platt, Robert W

2017-08-01

To increase transparency in studies reporting propensity scores by using graphical methods that clearly illustrate (1) the number of participant exclusions that occur as a consequence of the analytic strategy and (2) whether treatment effects are constant or heterogeneous across propensity scores. We applied graphical methods to a real-world pharmacoepidemiologic study that evaluated the effect of initiating statin medication on the 1-year all-cause mortality post-myocardial infarction. We propose graphical methods to show the consequences of trimming and matching on the exclusion of participants from the analysis. We also propose the use of meta-analytical forest plots to show the magnitude of effect heterogeneity. A density plot with vertical lines demonstrated the proportion of subjects excluded because of trimming. A frequency plot with horizontal lines demonstrated the proportion of subjects excluded because of matching. An augmented forest plot illustrates the amount of effect heterogeneity present in the data. Our proposed techniques present additional and useful information that helps readers understand the sample that is analyzed with propensity score methods and whether effect heterogeneity is present. Copyright © 2017 Elsevier Inc. All rights reserved.

Structure and composition of insulin fibril surfaces probed by TERS

PubMed Central

Kurouski, Dmitry; Deckert-Gaudig, Tanja; Deckert, Volker; Lednev, Igor K.

2012-01-01

Amyloid fibrils associated with many neurodegenerative diseases are the most intriguing targets of modern structural biology. Significant knowledge has been accumulated about the morphology and fibril-core structure recently. However, no conventional methods could probe the fibril surface despite its significant role in the biological activity. Tip-enhanced Raman spectroscopy (TERS) offers a unique opportunity to characterize the surface structure of an individual fibril due to a high depth and lateral spatial resolution of the method in the nanometer range. Here, TERS is utilized for characterizing the secondary structure and amino acid residue composition of the surface of insulin fibrils. It was found that the surface is strongly heterogeneous and consists of clusters with various protein conformations. More than 30% of the fibril surface is dominated by β-sheet secondary structure, further developing Dobson’s model of amyloid fibrils (Jimenez et al. Proc. Natl. Acad. Sci. USA 2002). The propensity of various amino acids on the fibril surface and specific surface secondary structure elements were evaluated. β-sheet areas are rich in cysteine and aromatic amino acids, such as phenylalanine and tyrosine, whereas proline was found only in α-helical and unordered protein clusters. In addition, we showed that carboxyl, amino and imino groups are nearly equally distributed over β-sheet and α-helix/unordered regions. Overall, this study provides valuable new information about the structure and composition of the insulin fibril surface and demonstrates the power of TERS for fibril characterization. PMID:22813355

NHE8 plays important roles in gastric mucosal protection

PubMed Central

Xu, Hua; Li, Jing; Chen, Huacong; Wang, Chunhui

2013-01-01

Sodium/hydrogen exchanger (NHE) 8 is an apically expressed membrane protein in the intestinal epithelial cells. It plays important roles in sodium absorption and bicarbonate secretion in the intestine. Although NHE8 mRNA has been detected in the stomach, the precise location and physiological role of NHE8 in the gastric glands remain unclear. In the current study, we successfully detected the expression of NHE8 in the glandular region of the stomach by Western blotting and located NHE8 protein at the apical membrane in the surface mucous cells by a confocal microscopic method. We also identified the expression of downregulated-in-adenoma (DRA) in the surface mucous cells in the stomach. Using NHE8−/− mice, we found that NHE8 plays little or no role in basal gastric acid production, yet NHE8−/− mice have reduced gastric mucosal surface pH and higher incidence of developing gastric ulcer. DRA expression was reduced significantly in the stomach in NHE8−/− mice. The propensity for gastric ulcer, reduced mucosal surface pH, and low DRA expression suggest that NHE8 is indirectly involved in gastric bicarbonate secretion and gastric mucosal protection. PMID:23220221

Type A Behavior Pattern, Impulsiveness, Risk Propensity, and Empathy as Predictors of Dyspnea and Number of Infections in Men with Chronic Obstructive Pulmonary Disease: A Cross-Sectional Study.

PubMed

Witusik, Andrzej; Mokros, Łukasz; Kuna, Piotr; Nowakowska-Domagała, Katarzyna; Antczak, Adam; Pietras, Tadeusz

2018-06-06

BACKGROUND Stress and psychological factors can induce dyspnea in patients with chronic obstructive pulmonary disease (COPD). The aim of this study was to assess selected elements of the clinical presentation of COPD in the context of the severity of type A pattern of behavior, impulsiveness, and tendency for empathy. MATERIAL AND METHODS This was a cross-sectional study. The study group consisted of 179 men with COPD and the control group consisted of 31 healthy male smokers. In all patients, the number of infectious exacerbations over the past year, the result on the dyspnea scale (MRC), and the FEV1-to- predicted FEV1 ratio was assessed. The A pattern of behavior was measured using the Type A scale. To measure impulsivity, risk propensity, and empathy, the IVE impulsivity questionnaire was used. RESULTS An increase in the number of infectious exacerbations was associated with an increased score on the Type A scale, an increase in risk propensity, and a decrease in impulsivity score. Increased severity of dyspnea was associated with an increase in Type A behavior pattern score and an increase in the risk propensity score. CONCLUSIONS Type A behavior pattern and risk propensity are independent predictors of the number of infections in the last year and of the subjective severity of dyspnea among men with COPD and healthy male smokers.

Analysis of causality from observational studies and its application in clinical research in Intensive Care Medicine.

PubMed

Coscia Requena, C; Muriel, A; Peñuelas, O

2018-02-28

Random allocation of treatment or intervention is the key feature of clinical trials and divides patients into treatment groups that are approximately balanced for baseline, and therefore comparable covariates except for the variable treatment of the study. However, in observational studies, where treatment allocation is not random, patients in the treatment and control groups often differ in covariates that are related to intervention variables. These imbalances in covariates can lead to biased estimates of the treatment effect. However, randomized clinical trials are sometimes not feasible for ethical, logistical, economic or other reasons. To resolve these situations, interest in the field of clinical research has grown in designing studies that are most similar to randomized experiments using observational (i.e. non-random) data. Observational studies using propensity score analysis methods have been increasing in the scientific papers of Intensive Care. Propensity score analyses attempt to control for confounding in non-experimental studies by adjusting for the likelihood that a given patient is exposed. However, studies with propensity indexes may be confusing, and intensivists are not familiar with this methodology and may not fully understand the importance of this technique. The objectives of this review are: to describe the fundamentals of propensity index methods; to present the techniques to adequately evaluate propensity index models; to discuss the advantages and disadvantages of these techniques. Copyright © 2018 Elsevier España, S.L.U. y SEMICYUC. All rights reserved.

The effect of fatigue driving on injury severity considering the endogeneity.

PubMed

Li, Yanyan; Yamamoto, Toshiyuki; Zhang, Guangnan

2018-02-01

Fatigue driving is one of the most risky driving-related behaviors and represented a significant social and economic cost to the community. Several studies have already examined the relationship between fatigue driving behavior and traffic injury severity from different aspects. However, fatigue driving and injury severity in traffic crash may share some common influential factors. Ignoring the impact of these common factors will lead to endogeneity problem and result in biased parameter estimation. Based on 38,564 crash records during 2006-2011 in Guangdong province, China, we apply a bivariate endogenous binary-ordered probit model to examine the relationship between fatigue driving and injury severity considering endogeneity of fatigue driving. We also explore the difference of influential factors between commercial and non-commercial vehicle drivers. This study identifies several common observed influential factors of fatigue driving propensity and fatal injury propensity and reveals a substantial and significant negative correlation of unobserved factors between them. The influence of fatigue driving on injury severity is significantly underestimated if the endogeneity of fatigue driving on fatal injury propensity is ignored. Factors such as vehicle insurance and road types not only affect fatal injury propensity, but also fatigue driving propensity. The findings in this study can help better understand how those factors affect fatigue driving and injury severity, and contributes to more efficient policy for preventing the harmfulness of fatigue-related crashes. Copyright © 2017 National Safety Council and Elsevier Ltd. All rights reserved.

Assessing the performance of the generalized propensity score for estimating the effect of quantitative or continuous exposures on survival or time-to-event outcomes.

PubMed

Austin, Peter C

2018-01-01

Propensity score methods are frequently used to estimate the effects of interventions using observational data. The propensity score was originally developed for use with binary exposures. The generalized propensity score (GPS) is an extension of the propensity score for use with quantitative or continuous exposures (e.g. pack-years of cigarettes smoked, dose of medication, or years of education). We describe how the GPS can be used to estimate the effect of continuous exposures on survival or time-to-event outcomes. To do so we modified the concept of the dose-response function for use with time-to-event outcomes. We used Monte Carlo simulations to examine the performance of different methods of using the GPS to estimate the effect of quantitative exposures on survival or time-to-event outcomes. We examined covariate adjustment using the GPS and weighting using weights based on the inverse of the GPS. The use of methods based on the GPS was compared with the use of conventional G-computation and weighted G-computation. Conventional G-computation resulted in estimates of the dose-response function that displayed the lowest bias and the lowest variability. Amongst the two GPS-based methods, covariate adjustment using the GPS tended to have the better performance. We illustrate the application of these methods by estimating the effect of average neighbourhood income on the probability of survival following hospitalization for an acute myocardial infarction.

Statin use and kidney cancer outcomes: A propensity score analysis.

PubMed

Nayan, Madhur; Finelli, Antonio; Jewett, Michael A S; Juurlink, David N; Austin, Peter C; Kulkarni, Girish S; Hamilton, Robert J

2016-11-01

Studies evaluating the association between statin use and survival outcomes in renal cell carcinoma have demonstrated conflicting results. Our objective was to evaluate this association in a large clinical cohort by using propensity score methods to reduce confounding from measured covariates. We performed a retrospective review of 893 patients undergoing nephrectomy for unilateral, M0 renal cell carcinoma between 2000 and 2014 at a tertiary academic center. Inverse probability of treatment weights were derived from a propensity score model based on clinical, surgical, and pathological characteristics. We used Cox proportional hazard models to evaluate the association between statin use and disease-free survival, cancer-specific survival, and overall survival in the sample weighted by the inverse probability of treatment weights. A secondary analysis was performed matching statin users 1:1 to statin nonusers on the propensity score. Of the 893 patients, 259 (29%) were on statins at the time of surgery. Median follow-up was 47 months (interquartile range: 20-80). Statin use was not significantly associated with disease-free survival (hazard ratio [HR] = 1.09, 95% CI: 0.65-1.81), cancer-specific survival (HR = 0.90, 95% CI: 0.40-2.01), or overall survival (HR = 0.89, 95% CI: 0.55-1.44). Similar results were observed when using propensity score matching. The present study found no significant association between statin use and kidney cancer outcomes. Population-based studies are needed to further evaluate the role of statins in kidney cancer therapy. Copyright © 2016 Elsevier Inc. All rights reserved.

Wetlands inform how climate extremes influence surface water expansion and contraction

NASA Astrophysics Data System (ADS)

Vanderhoof, Melanie K.; Lane, Charles R.; McManus, Michael G.; Alexander, Laurie C.; Christensen, Jay R.

2018-03-01

Effective monitoring and prediction of flood and drought events requires an improved understanding of how and why surface water expansion and contraction in response to climate varies across space. This paper sought to (1) quantify how interannual patterns of surface water expansion and contraction vary spatially across the Prairie Pothole Region (PPR) and adjacent Northern Prairie (NP) in the United States, and (2) explore how landscape characteristics influence the relationship between climate inputs and surface water dynamics. Due to differences in glacial history, the PPR and NP show distinct patterns in regards to drainage development and wetland density, together providing a diversity of conditions to examine surface water dynamics. We used Landsat imagery to characterize variability in surface water extent across 11 Landsat path/rows representing the PPR and NP (images spanned 1985-2015). The PPR not only experienced a 2.6-fold greater surface water extent under median conditions relative to the NP, but also showed a 3.4-fold greater change in surface water extent between drought and deluge conditions. The relationship between surface water extent and accumulated water availability (precipitation minus potential evapotranspiration) was quantified per watershed and statistically related to variables representing hydrology-related landscape characteristics (e.g., infiltration capacity, surface storage capacity, stream density). To investigate the influence stream connectivity has on the rate at which surface water leaves a given location, we modeled stream-connected and stream-disconnected surface water separately. Stream-connected surface water showed a greater expansion with wetter climatic conditions in landscapes with greater total wetland area, but lower total wetland density. Disconnected surface water showed a greater expansion with wetter climatic conditions in landscapes with higher wetland density, lower infiltration and less anthropogenic drainage. From these findings, we can expect that shifts in precipitation and evaporative demand will have uneven effects on surface water quantity. Accurate predictions regarding the effect of climate change on surface water quantity will require consideration of hydrology-related landscape characteristics including wetland storage and arrangement.

Targeted estimation of nuisance parameters to obtain valid statistical inference.

PubMed

van der Laan, Mark J

2014-01-01

In order to obtain concrete results, we focus on estimation of the treatment specific mean, controlling for all measured baseline covariates, based on observing independent and identically distributed copies of a random variable consisting of baseline covariates, a subsequently assigned binary treatment, and a final outcome. The statistical model only assumes possible restrictions on the conditional distribution of treatment, given the covariates, the so-called propensity score. Estimators of the treatment specific mean involve estimation of the propensity score and/or estimation of the conditional mean of the outcome, given the treatment and covariates. In order to make these estimators asymptotically unbiased at any data distribution in the statistical model, it is essential to use data-adaptive estimators of these nuisance parameters such as ensemble learning, and specifically super-learning. Because such estimators involve optimal trade-off of bias and variance w.r.t. the infinite dimensional nuisance parameter itself, they result in a sub-optimal bias/variance trade-off for the resulting real-valued estimator of the estimand. We demonstrate that additional targeting of the estimators of these nuisance parameters guarantees that this bias for the estimand is second order and thereby allows us to prove theorems that establish asymptotic linearity of the estimator of the treatment specific mean under regularity conditions. These insights result in novel targeted minimum loss-based estimators (TMLEs) that use ensemble learning with additional targeted bias reduction to construct estimators of the nuisance parameters. In particular, we construct collaborative TMLEs (C-TMLEs) with known influence curve allowing for statistical inference, even though these C-TMLEs involve variable selection for the propensity score based on a criterion that measures how effective the resulting fit of the propensity score is in removing bias for the estimand. As a particular special case, we also demonstrate the required targeting of the propensity score for the inverse probability of treatment weighted estimator using super-learning to fit the propensity score.

Channeling in the Use of Nonprescription Paracetamol and Ibuprofen in an Electronic Medical Records Database: Evidence and Implications.

PubMed

Weinstein, Rachel B; Ryan, Patrick; Berlin, Jesse A; Matcho, Amy; Schuemie, Martijn; Swerdel, Joel; Patel, Kayur; Fife, Daniel

2017-12-01

Over-the-counter analgesics such as paracetamol and ibuprofen are among the most widely used, and having a good understanding of their safety profile is important to public health. Prior observational studies estimating the risks associated with paracetamol use acknowledge the inherent limitations of these studies. One threat to the validity of observational studies is channeling bias, i.e. the notion that patients are systematically exposed to one drug or the other, based on current and past comorbidities, in a manner that affects estimated relative risk. The aim of this study was to examine whether evidence of channeling bias exists in observational studies that compare paracetamol with ibuprofen, and, if so, the extent to which confounding adjustment can mitigate this bias. In a cohort of 140,770 patients, we examined whether those who received any paracetamol (including concomitant users) were more likely to have prior diagnoses of gastrointestinal (GI) bleeding, myocardial infarction (MI), stroke, or renal disease than those who received ibuprofen alone. We compared propensity score distributions between drugs, and examined the degree to which channeling bias could be controlled using a combination of negative control disease outcome models and large-scale propensity score matching. Analyses were conducted using the Clinical Practice Research Datalink. The proportions of prior MI, GI bleeding, renal disease, and stroke were significantly higher in those prescribed any paracetamol versus ibuprofen alone, after adjusting for sex and age. We were not able to adequately remove selection bias using a selected set of covariates for propensity score adjustment; however, when we fit the propensity score model using a substantially larger number of covariates, evidence of residual bias was attenuated. Although using selected covariates for propensity score adjustment may not sufficiently reduce bias, large-scale propensity score matching offers a novel approach to consider to mitigate the effects of channeling bias.

Utilisation of home-based physician, nurse and personal support worker services within a palliative care programme in Ontario, Canada: trends over 2005-2015.

PubMed

Sun, Zhuolu; Laporte, Audrey; Guerriere, Denise N; Coyte, Peter C

2017-05-01

With health system restructuring in Canada and a general preference by care recipients and their families to receive palliative care at home, attention to home-based palliative care continues to increase. A multidisciplinary team of health professionals is the most common delivery model for home-based palliative care in Canada. However, little is known about the changing temporal trends in the propensity and intensity of home-based palliative care. The purpose of this study was to assess the propensity to use home-based palliative care services, and once used, the intensity of that use for three main service categories: physician visits, nurse visits and care by personal support workers (PSWs) over the last decade. Three prospective cohort data sets were used to track changes in service use over the period 2005 to 2015. Service use for each category was assessed using a two-part model, and a Heckit regression was performed to assess the presence of selectivity bias. Service propensity was modelled using multivariate logistic regression analysis and service intensity was modelled using log-transformed ordinary least squares regression analysis. Both the propensity and intensity to use home-based physician visits and PSWs increased over the last decade, while service propensity and the intensity of nurse visits decreased. Meanwhile, there was a general tendency for service propensity and intensity to increase as the end of life approached. These findings demonstrate temporal changes towards increased use of home-based palliative care, and a shift to substitute care away from nursing to less expensive forms of care, specifically PSWs. These findings may provide a general idea of the types of services that are used more intensely and require more resources from multidisciplinary teams, as increased use of home-based palliative care has placed dramatic pressures on the budgets of local home and community care organisations. © 2016 John Wiley & Sons Ltd.

When do researchers collaborate? Toward a model of collaboration propensity in science and engineering research

NASA Astrophysics Data System (ADS)

Birnholtz, Jeremy P.

Geographically distributed and multidisciplinary collaborations have proven invaluable in answering a range of important scientific questions, such as understanding and controlling disease threats like SARS and AIDS or exploring the nature of matter in particle physics. Despite this, however, collaboration can often be problematic. There are institutional obstacles, collaboration tools may be poorly designed, and group coordination is difficult. To better design technologies to support research activities, we need an improved understanding of why scientists collaborate and how their collaborations work. To achieve this improved understanding, this study compares two theoretical approaches to collaboration propensity---that is, the extent to which collaboration is perceived as useful by individual researchers. On one hand, cultural comparisons of disciplines suggest that collaboration propensity will be higher in disciplinary cultures that have a more collectivist orientation, as indicated by low levels of competition for individual recognition and few concerns about secrecy related to commercialization and intellectual property. In contrast, an approach based on social and organizational psychology suggests that collaboration propensity will vary as a function of resource concentration, fieldwide focus on a well-defined set of problems, and the need for and availability of help when difficult problems are encountered in day-to-day work. To explore this question, a mail survey of 900 academic researchers in three fields was conducted, along with 100 interviews with practicing researchers at 17 sites in the field. Results support a social and organizational psychological interpretation of collaboration propensity. That is, cultural factors such as competition for individual recognition and concerns about intellectual property were not perceived as significant impediments to collaboration. Instead, characteristics like resource concentration and frequent help-seeking behavior were more important in determining collaboration propensity. Implications of these findings include a call for more careful examination of the day-to-day work of scientists and engineers, and a suggestion that concerns about scientific competition impeding collaboration may be unwarranted.

Development and psychometric evaluation of the Swedish Propensity to Achieve Healthy Lifestyle Scale in patients with hypertension.

PubMed

Broström, Anders; Pakpour, A H; Ulander, Martin; Nilsen, Per

2018-05-18

To develop and validate a Swedish questionnaire to measure propensity for behaviour change regarding food habits, physical activity and weight reduction in patients with hypertension. Cross-sectional design. A total of 270 consecutive patients with hypertension diagnosed at 4 primary care centres in Sweden were included. The 6-item Swedish version of the Propensity to Achieve Healthy Lifestyle Scale (PAHLS) was developed to measure propensity for behaviour change regarding food habits, physical activity and weight reduction. The PAHLS (i.e., including 3 items for preparedness and 3 items for capacity) was developed by 3 multi-professional researchers inspired by the Transtheoretical Model of Behaviour Change in collaboration with clinically active nurses. Data were collected by questionnaires on food habits (i.e., the Food Frequency Questionnaire), physical activity (the International Physical Activity Questionnaire), propensity for a healthy lifestyle (the PHLQ), as well as during a clinical examination. Exploratory (EFA) and confirmatory factor analyses (CFA), as well as Rasch analysis, were used. Of the 270 patients (50% women), 27% scored low levels of physical activity on the International Physical Activity Questionnaire, and 34% of the patients were obese (body mass index ≥30 kg/m 2 ). The EFA (explaining 54% of the variance) showed unidimensionality for the PAHLS that was supported by both CFA and Rasch analyses. No floor and 1.9% ceiling effects were found. Multiple group CFA (an extension of structural equation modelling) showed that the PAHLS operated equivalently across both male and female patients. Internal consistency (Cronbach's alpha 0.83) and composite reliability (0.89) were good. The initial testing of PAHLS provided good validity and reliability scores to measure propensity for behaviour change in patients with hypertension. The PAHLS can be used by nurses as a tool to simplify shared decision making in relation to behavioural changes. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Cancer Recurrence After Esophagectomy: Impact of Postoperative Infection in Propensity-Matched Cohorts.

PubMed

Tam, Vernissia; Luketich, James D; Winger, Daniel G; Sarkaria, Inderpal S; Levy, Ryan M; Christie, Neil A; Awais, Omar; Shende, Manisha R; Nason, Katie S

2016-11-01

Postoperative infection increases cancer recurrence and worsens survival in colorectal cancer, but the relationship for esophagogastric adenocarcinoma after esophagectomy is not well defined. We aimed to determine whether recurrence and survival after minimally invasive esophagectomy for esophagogastric adenocarcinoma were influenced by postoperative infection using propensity-matched analysis. We abstracted data for 810 patients (1997-2010) and defined exposure as at least 1 in-hospital or 30-day infectious complication (n = 206 [25%]). Using 29 pretreatment/intraoperative variables, patients were propensity-score matched (caliper = 0.05). Time to cancer recurrence and survival (Kaplan-Meier curves and the Breslow test), and associated factors (Cox regression with shared frailty) were assessed. After propensity matching (n = 167 pairs), median bias across propensity-score variables was reduced from 12.9% (p < 0.001) to 4.4% (p = 1.000). Postoperative infection was not associated with rate (n = 60 versus 63; McNemar p = 0.736) or time to recurrence in those in whom disease recurred (median, 10.7 versus 11.1 months; Wilcoxon signed-rank p = 0.455) but was associated with shorter overall survival (n = 124 versus 102 deaths; median, 26 versus 41 months; Breslow p = 0.002). After adjusting for age, body mass index, neoadjuvant therapy, sex, comorbidity score, positive resection margins, pathologic stage, R0 resection, and recurrence, postoperative infection was associated with a 44% greater hazard for death (hazard ratio, 1.44; 95% confidence interval, 1.10-1.89). In patients with esophagogastric adenocarcinoma, infections after esophagectomy were not associated with an increased rate or earlier time to recurrence when baseline characteristics associated with infection risk were balanced using propensity-score matching. Despite this, overall survival was shorter in patients with infectious complications. After adjusting for other important survival predictors, infections after esophagectomy continued to be independently associated with worse survival. Copyright © 2016 The Society of Thoracic Surgeons. Published by Elsevier Inc. All rights reserved.

A Novel Melanocortin-4 Receptor Mutation MC4R-P272L Associated with Severe Obesity Has Increased Propensity To Be Ubiquitinated in the ER in the Face of Correct Folding

PubMed Central

Granell, Susana; Serra-Juhé, Clara; Martos-Moreno, Gabriel Á.; Díaz, Francisca; Pérez-Jurado, Luis A.; Baldini, Giulia; Argente, Jesús

2012-01-01

Heterozygous mutations in the melanocortin-4 receptor (MC4R) gene represent the most frequent cause of monogenic obesity in humans. MC4R mutation analysis in a cohort of 77 children with morbid obesity identified previously unreported heterozygous mutations (P272L, N74I) in two patients inherited from their obese mothers. A rare polymorphism (I251L, allelic frequency: 1/100) reported to protect against obesity was found in another obese patient. When expressed in neuronal cells, the cell surface abundance of wild-type MC4R and of the N74I and I251L variants and the cAMP generated by these receptors in response to exposure to the agonist, α-MSH, were not different. Conversely, MC4R P272L was retained in the endoplasmic reticulum and had reduced cell surface expression and signaling (by ≈3-fold). The chemical chaperone PBA, which promotes protein folding of wild-type MC4R, had minimal effects on the distribution and signaling of the P272L variant. In contrast, incubation with UBE-41, a specific inhibitor of ubiquitin activating enzyme E1, inhibited ubiquitination of MC4R P272L and increased its cell surface expression and signaling to similar levels as wild-type MC4R. UBE41 had much less profound effects on MC4R I316S, another obesity-linked MC4R variant trapped in the ER. These data suggest that P272L is retained in the ER by a propensity to be ubiquitinated in the face of correct folding, which is only minimally shared by MC4R I316S. Thus, studies that combine clinical screening of obese patients and investigation of the functional defects of the obesity-linked MC4R variants can identify specific ways to correct these defects and are the first steps towards personalized medicine. PMID:23251400

Angle-resolved molecular beam scattering of NO at the gas-liquid interface.

PubMed

Zutz, Amelia; Nesbitt, David J

2017-08-07

This study presents first results on angle-resolved, inelastic collision dynamics of thermal and hyperthermal molecular beams of NO at gas-liquid interfaces. Specifically, a collimated incident beam of supersonically cooled NO ( 2 Π 1/2 , J = 0.5) is directed toward a series of low vapor pressure liquid surfaces ([bmim][Tf 2 N], squalane, and PFPE) at θ inc = 45(1)°, with the scattered molecules detected with quantum state resolution over a series of final angles (θ s = -60°, -30°, 0°, 30°, 45°, and 60°) via spatially filtered laser induced fluorescence. At low collision energies [E inc = 2.7(9) kcal/mol], the angle-resolved quantum state distributions reveal (i) cos(θ s ) probabilities for the scattered NO and (ii) electronic/rotational temperatures independent of final angle (θ s ), in support of a simple physical picture of angle independent sticking coefficients and all incident NO thermally accommodating on the surface. However, the observed electronic/rotational temperatures for NO scattering reveal cooling below the surface temperature (T elec < T rot < T S ) for all three liquids, indicating a significant dependence of the sticking coefficient on NO internal quantum state. Angle-resolved scattering at high collision energies [E inc = 20(2) kcal/mol] has also been explored, for which the NO scattering populations reveal angle-dependent dynamical branching between thermal desorption and impulsive scattering (IS) pathways that depend strongly on θ s . Characterization of the data in terms of the final angle, rotational state, spin-orbit electronic state, collision energy, and liquid permit new correlations to be revealed and investigated in detail. For example, the IS rotational distributions reveal an enhanced propensity for higher J/spin-orbit excited states scattered into near specular angles and thus hotter rotational/electronic distributions measured in the forward scattering direction. Even more surprisingly, the average NO scattering angle (⟨θ s ⟩) exhibits a remarkably strong correlation with final angular momentum, N, which implies a linear scaling between net forward scattering propensity and torque delivered to the NO projectile by the gas-liquid interface.

Angle-resolved molecular beam scattering of NO at the gas-liquid interface

NASA Astrophysics Data System (ADS)

Zutz, Amelia; Nesbitt, David J.

2017-08-01

This study presents first results on angle-resolved, inelastic collision dynamics of thermal and hyperthermal molecular beams of NO at gas-liquid interfaces. Specifically, a collimated incident beam of supersonically cooled NO (2 Π 1/2, J = 0.5) is directed toward a series of low vapor pressure liquid surfaces ([bmim][Tf2N], squalane, and PFPE) at θinc = 45(1)°, with the scattered molecules detected with quantum state resolution over a series of final angles (θs = -60°, -30°, 0°, 30°, 45°, and 60°) via spatially filtered laser induced fluorescence. At low collision energies [Einc = 2.7(9) kcal/mol], the angle-resolved quantum state distributions reveal (i) cos(θs) probabilities for the scattered NO and (ii) electronic/rotational temperatures independent of final angle (θs), in support of a simple physical picture of angle independent sticking coefficients and all incident NO thermally accommodating on the surface. However, the observed electronic/rotational temperatures for NO scattering reveal cooling below the surface temperature (Telec < Trot < TS) for all three liquids, indicating a significant dependence of the sticking coefficient on NO internal quantum state. Angle-resolved scattering at high collision energies [Einc = 20(2) kcal/mol] has also been explored, for which the NO scattering populations reveal angle-dependent dynamical branching between thermal desorption and impulsive scattering (IS) pathways that depend strongly on θs. Characterization of the data in terms of the final angle, rotational state, spin-orbit electronic state, collision energy, and liquid permit new correlations to be revealed and investigated in detail. For example, the IS rotational distributions reveal an enhanced propensity for higher J/spin-orbit excited states scattered into near specular angles and thus hotter rotational/electronic distributions measured in the forward scattering direction. Even more surprisingly, the average NO scattering angle (⟨θs⟩) exhibits a remarkably strong correlation with final angular momentum, N, which implies a linear scaling between net forward scattering propensity and torque delivered to the NO projectile by the gas-liquid interface.

Preferential melting of secondary structures during protein unfolding in different solvents: Competition between hydrophobic solvation and hydrogen bonding

NASA Astrophysics Data System (ADS)

Bagchi, Biman; Roy, Susmita; Ghosh, Rikhia

2014-03-01

Aqueous binary mixtures such as water-DMSO, water-urea, and water-ethanol are known to serve as denaturants of a host of proteins, although the detailed mechanism is often not known. Here we combine studies on several proteins in multiple binary mixtures to obtain a unified understanding of the phenomenon. We compare with experiments to support the simulation findings. The proteins considered include (i) chicken villin head piece (HP-36), (ii) immunoglobulin binding protein G (GB1), (iii) myoglobin and (iv) lysozyme. We find that for amphiphilic solvents like DMSO, the hydrophobic groups and the strong hydrogen bonding ability of the >S =O oxygen atom act together to facilitate the unfolding. However, the hydrophilic solvents like urea, due to the presence of more hydrophilic ends (C =O and two NH2) has a high propensity of forming hydrogen bonds with the side-chain residues and backbone of beta-sheet than the same of alpha helix. Such diversity among the unfolding pathways of a given protein in different chemical environments is especially characterized by the preferential solvation of a particular secondary structure.

Evaluation of different water-washing treatments effects on wheat straw combustion properties.

PubMed

Ma, Qiulin; Han, Lujia; Huang, Guangqun

2017-12-01

A series of experiments was conducted to explore the effects of various water-washing solid-liquid ratios (1:50 and 1:10) and the stirring on wheat straw (WS) combustion properties. Comparing different solid-liquid ratio groups, a 16% increment in the higher heating value was obtained for 1:50 groups and only 5% for 1:10 groups relative to the raw material. Moreover, energy was lost 4-26 times greater in 1:10 groups than 1:50 groups. While water-washing reduced the comprehensive combustibility index by 14.89%-32.09%, the index values of washed WS were all higher than 2, indicating good combustion performance. The combustion activation energy of four washed WS were 175, 172, 186, and 176kJ/mol, which were all higher than the 160kJ/mol of WS. The fouling/slagging propensity of washed WS reduced to a lower possibility compared to medium of untreated WS. Overall, the recommended condition for washing WS before combustion is 1:50 ratio without stirring. Copyright © 2017. Published by Elsevier Ltd.

Molecular dynamics study of methane hydrate formation at a water/methane interface.

PubMed

Zhang, Junfang; Hawtin, R W; Yang, Ye; Nakagava, Edson; Rivero, M; Choi, S K; Rodger, P M

2008-08-28

We present molecular dynamics simulation results of a liquid water/methane interface, with and without an oligomer of poly(methylaminoethylmethacrylate), PMAEMA. PMAEMA is an active component of a commercial low dosage hydrate inhibitor (LDHI). Simulations were performed in the constant NPT ensemble at temperatures of 220, 235, 240, 245, and 250 K and a pressure of 300 bar. The simulations show the onset of methane hydrate growth within 30 ns for temperatures below 245 K in the methane/water systems; at 240 K there is an induction period of ca. 20 ns, but at lower temperatures growth commences immediately. The simulations were analyzed to calculate hydrate content, the propensity for hydrogen bond formation, and how these were affected by both temperature and the presence of the LDHI. As expected, both the hydrogen bond number and hydrate content decreased with increasing temperature, though little difference was observed between the lowest two temperatures considered. In the presence of PMAEMA, the temperature below which sustained hydrate growth occurred was observed to decrease. Some of the implications for the role of PMAEMA in LDHIs are discussed.

Ground-water flow patterns and water budget of a bottomland forested wetland, Black Swamp, eastern Arkansas

USGS Publications Warehouse

Gonthier, G.J.; Kleiss, B.A.

1996-01-01

The U.S. Geological Survey, working in cooperation with the U.S. Army Corps of Engineers, Waterways Experiment Station, collected surface-water and ground-water data from 119 wells and 13 staff gages from September 1989 to September 1992 to describe ground-water flow patterns and water budget in the Black Swamp, a bottomland forested wetland in eastern Arkansas. The study area was between two streamflow gaging stations located about 30.5 river miles apart on the Cache River. Ground-water flow was from northwest to southeast with some diversion toward the Cache River. Hydraulic connection between the surface water and the alluvial aquifer is indicated by nearly equal changes in surface-water and ground-water levels near the Cache River. Diurnal fluctuations of hydraulic head ranged from more than 0 to 0.38 feet and were caused by evapotranspiration. Changes in hydraulic head of the alluvial aquifer beneath the wetland lagged behind stage fluctuations and created the potential for changes in ground-water movement. Differences between surface-water levels in the wetland and stage of the Cache River created a frequently occurring local ground-water flow condition in which surface water in the wetland seeped into the upper part of the alluvial aquifer and then seeped into the Cache River. When the Cache River flooded the wetland, ground water consistently seeped to the surface during falling surface-water stage and surface water seeped into the ground during rising surface-water stage. Ground-water flow was a minor component of the water budget, accounting for less than 1 percent of both inflow and outflow. Surface-water drainage from the study area through diversion canals was not accounted for in the water budget and may be the reason for a surplus of water in the budget. Even though ground-water flow volume is small compared to other water budget components, ground-water seepage to the wetland surface may still be vital to some wetland functions.

The importance of extent of choroid plexus cauterization in addition to endoscopic third ventriculostomy for infantile hydrocephalus: a retrospective North American observational study using propensity score-adjusted analysis.

PubMed

Fallah, Aria; Weil, Alexander G; Juraschka, Kyle; Ibrahim, George M; Wang, Anthony C; Crevier, Louis; Tseng, Chi-Hong; Kulkarni, Abhaya V; Ragheb, John; Bhatia, Sanjiv

2017-12-01

OBJECTIVE Combined endoscopic third ventriculostomy (ETC) and choroid plexus cauterization (CPC)-ETV/CPC- is being investigated to increase the rate of shunt independence in infants with hydrocephalus. The degree of CPC necessary to achieve improved rates of shunt independence is currently unknown. METHODS Using data from a single-center, retrospective, observational cohort study involving patients who underwent ETV/CPC for treatment of infantile hydrocephalus, comparative statistical analyses were performed to detect a difference in need for subsequent CSF diversion procedure in patients undergoing partial CPC (describes unilateral CPC or bilateral CPC that only extended from the foramen of Monro [FM] to the atrium on one side) or subtotal CPC (describes CPC extending from the FM to the posterior temporal horn bilaterally) using a rigid neuroendoscope. Propensity scores for extent of CPC were calculated using age and etiology. Propensity scores were used to perform 1) case-matching comparisons and 2) Cox multivariable regression, adjusting for propensity score in the unmatched cohort. Cox multivariable regression adjusting for age and etiology, but not propensity score was also performed as a third statistical technique. RESULTS Eighty-four patients who underwent ETV/CPC had sufficient data to be included in the analysis. Subtotal CPC was performed in 58 patients (69%) and partial CPC in 26 (31%). The ETV/CPC success rates at 6 and 12 months, respectively, were 49% and 41% for patients undergoing subtotal CPC and 35% and 31% for those undergoing partial CPC. Cox multivariate regression in a 48-patient cohort case-matched by propensity score demonstrated no added effect of increased extent of CPC on ETV/CPC survival (HR 0.868, 95% CI 0.422-1.789, p = 0.702). Cox multivariate regression including all patients, with adjustment for propensity score, demonstrated no effect of extent of CPC on ETV/CPC survival (HR 0.845, 95% CI 0.462-1.548, p = 0.586). Cox multivariate regression including all patients, with adjustment for age and etiology, but not propensity score, demonstrated no effect of extent of CPC on ETV/CPC survival (HR 0.908, 95% CI 0.495-1.664, p = 0.755). CONCLUSIONS Using multiple comparative statistical analyses, no difference in need for subsequent CSF diversion procedure was detected between patients in this cohort who underwent partial versus subtotal CPC. Further investigation regarding whether there is truly no difference between partial versus subtotal extent of CPC in larger patient populations and whether further gain in CPC success can be achieved with complete CPC is warranted.

MODFLOW-Based Coupled Surface Water Routing and Groundwater-Flow Simulation.

PubMed

Hughes, J D; Langevin, C D; White, J T

2015-01-01

In this paper, we present a flexible approach for simulating one- and two-dimensional routing of surface water using a numerical surface water routing (SWR) code implicitly coupled to the groundwater-flow process in MODFLOW. Surface water routing in SWR can be simulated using a diffusive-wave approximation of the Saint-Venant equations and/or a simplified level-pool approach. SWR can account for surface water flow controlled by backwater conditions caused by small water-surface gradients or surface water control structures. A number of typical surface water control structures, such as culverts, weirs, and gates, can be represented, and it is possible to implement operational rules to manage surface water stages and streamflow. The nonlinear system of surface water flow equations formulated in SWR is solved by using Newton methods and direct or iterative solvers. SWR was tested by simulating the (1) Lal axisymmetric overland flow, (2) V-catchment, and (3) modified Pinder-Sauer problems. Simulated results for these problems compare well with other published results and indicate that SWR provides accurate results for surface water-only and coupled surface water/groundwater problems. Results for an application of SWR and MODFLOW to the Snapper Creek area of Miami-Dade County, Florida, USA are also presented and demonstrate the value of coupled surface water and groundwater simulation in managed, low-relief coastal settings. Published 2014. This article is a U.S. Government work and is in the public domain in the USA.

Spatial variability in the response of surface-water extent to climate extremes across the Prairie Pothole Region and adjacent Northern Prairie, United States

NASA Astrophysics Data System (ADS)

Vanderhoof, M.; Lane, C.; McManus, M.; Alexander, L. C.; Christensen, J.

2017-12-01

Surface-water extent, duration and movement will depend not only on climatic inputs but also the relative importance of different hydrologic pathways (e.g., surface storage, infiltration, evapotranspiration, stream outflows). We mapped surface-water extent from historic drought years to historic wet years spanning 1985 - 2015 across eleven Landsat path/rows representing the Prairie Pothole Region (PPR) and adjacent Northern Prairie of the United States. The PPR not only experienced a greater surface water extent under median conditions (2.6 times more) relative to the adjacent Northern Prairie, but showed a greater difference between drought and deluge conditions as well (range averaged 8.5 ha surface water km-2 relative to 2.5 ha surface water km-2 for the PPR and Northern Prairie, respectively). To explain the spatial variability in the amount of surface water expansion and contraction we used a two-stage modeling approach. First, surface-water extent was regressed on accumulated water availability (precipitation minus potential evapotranspiration). The slope of surface-water extent to climate inputs (per watershed) was our dependent variable in the second stage. That slope was regressed against independent variables representing hydrology-related landscape characteristics (e.g., infiltration capacity, surface storage capacity, stream density). Stream-connected surface water can leave via stream flow, influencing the rate at which surface-water may leave a location, therefore stream-connected and disconnected surface water were analyzed separately. Stream-connected surface water responded more strongly to wetter climatic conditions (i.e., accumulated) in landscapes with more lakes and less artificial drainage (e.g., ditching, tile drainage). Disconnected surface water responded more strongly to wetter climatic conditions when landscapes contained greater wetland density, fewer streams and a lower predicted rate of infiltration. From these findings, we can expect that the relationship between upstream and downstream waters will require consideration of hydrology-related landscape characteristics, and that climate-change related shifts in precipitation and evaporative demand will have an uneven effect on surface water expansion and contraction across the landscape.

Coarse-grained modeling of proline rich protein 1 (PRP-1) in bulk solution and adsorbed to a negatively charged surface.

PubMed

Skepö, Marie; Linse, Per; Arnebrant, Thomas

2006-06-22

Structural properties of the acidic proline rich protein PRP-1 of salivary origin in bulk solution and adsorbed onto a negatively charged surface have been studied by Monte Carlo simulations. A simple model system with focus on electrostatic interactions and short-ranged attractions among the uncharged amino acids has been used. In addition to PRP-1, some mutants were considered to assess the role of the interactions in the systems. Contrary to polyelectrolytes, the protein has a compact structure in salt-free bulk solutions, whereas at high salt concentration the protein becomes more extended. The protein adsorbs to a negatively charged surface, although its net charge is negative. The adsorbed protein displays an extended structure, which becomes more compact upon addition of salt. Hence, the conformational response upon salt addition in the adsorbed state is the opposite as compared to that in bulk solution. The conformational behavior of PRP-1 in bulk solution and at charged surfaces as well as its propensity to adsorb to surfaces with the same net charge are rationalized by the block polyampholytic character of the protein. The presence of a triad of positively charged amino acids in the C-terminal was found to be important for the adsorption of the protein.

Product lambda-doublet ratios as an imprint of chemical reaction mechanism

PubMed Central

Jambrina, P. G.; Zanchet, A.; Aldegunde, J.; Brouard, M.; Aoiz, F. J.

2016-01-01

In the last decade, the development of theoretical methods has allowed chemists to reproduce and explain almost all of the experimental data associated with elementary atom plus diatom collisions. However, there are still a few examples where theory cannot account yet for experimental results. This is the case for the preferential population of one of the Λ-doublet states produced by chemical reactions. In particular, recent measurements of the OD(2Π) product of the O(3P)+D2 reaction have shown a clear preference for the Π(A′) Λ-doublet states, in apparent contradiction with ab initio calculations, which predict a larger reactivity on the A′′ potential energy surface. Here we present a method to calculate the Λ-doublet ratio when concurrent potential energy surfaces participate in the reaction. It accounts for the experimental Λ-doublet populations via explicit consideration of the stereodynamics of the process. Furthermore, our results demonstrate that the propensity of the Π(A′) state is a consequence of the different mechanisms of the reaction on the two concurrent potential energy surfaces PMID:27834381

The way we view cellular (glyco)sphingolipids.

PubMed

Hoetzl, Sandra; Sprong, Hein; van Meer, Gerrit

2007-11-01

Mammalian cells synthesize ceramide in the endoplasmic reticulum (ER) and convert this to sphingomyelin and complex glycosphingolipids on the inner, non-cytosolic surface of Golgi cisternae. From there, these lipids travel towards the outer, non-cytosolic surface of the plasma membrane and all membranes of the endocytic system, where they are eventually degraded. At the basis of the selective, anterograde traffic out of the Golgi lies the propensity of the sphingolipids to self-aggregate with cholesterol into microdomains termed 'lipid rafts'. At the plasma membrane surface these rafts are thought to function as the scaffold for various types of (glyco) signaling domains of different protein and lipid composition that can co-exist on one and the same cell. In the past decade, various unexpected findings on the sites where sphingolipid-mediated events occur have thrown a new light on the localization and transport mechanisms of sphingolipids. These findings are largely based on biochemical experiments. Further progress in the field is hampered by a lack of morphological techniques to localize lipids with nanometer resolution. In the present paper, we critically evaluate the published data and discuss techniques and potential improvements.

Mechanistic Studies of the N-formylation of Edivoxetine, a Secondary Amine-Containing Drug, in a Solid Oral Dosage Form.

PubMed

Hoaglund Hyzer, Cherokee S; Williamson, Michele L; Jansen, Patrick J; Kopach, Michael E; Scherer, R Brian; Baertschi, Steven W

2017-05-01

Edivoxetine (LY2216684 HCl), although a chemically stable drug substance, has shown the tendency to degrade in the presence of carbohydrates that are commonly used tablet excipients, especially at high excipient:drug ratios. The major degradation product has been identified as N-formyl edivoxetine. Experimental evidence including solution and solid-state investigations, is consistent with the N-formylation degradation pathway resulting from a direct reaction of edivoxetine with (1) formic acid (generated from decomposition of microcrystalline cellulose or residual glucose) and (2) the reducing sugar ends (aldehydic carbons) of either residual glucose or the microcrystalline cellulose polymer. Results of labeling experiments indicate that the primary source of the formyl group is the C1 position from reducing sugars. Presence of water or moisture accelerates this degradation pathway. Investigations in solid and solution states support that the glucose Amadori Rearrangement Product does not appear to be a direct intermediate leading to N-formyl degradation of edivoxetine, and oxygen does not appear to play a significant role. Solution-phase studies, developed to rapidly assess propensity of amines toward Maillard reactivity and formylation, were extended to show comparative behavior with example systems. The cyclic amine systems, such as edivoxetine, showed the highest propensity toward these side reactions. Copyright © 2017 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

Properties of polyproline II, a secondary structure element implicated in protein-protein interactions.

PubMed

Cubellis, M V; Caillez, F; Blundell, T L; Lovell, S C

2005-03-01

The polyproline II (PPII) conformation of protein backbone is an important secondary structure type. It is unusual in that, due to steric constraints, its main-chain hydrogen-bond donors and acceptors cannot easily be satisfied. It is unable to make local hydrogen bonds, in a manner similar to that of alpha-helices, and it cannot easily satisfy the hydrogen-bonding potential of neighboring residues in polyproline conformation in a manner analogous to beta-strands. Here we describe an analysis of polyproline conformations using the HOMSTRAD database of structurally aligned proteins. This allows us not only to determine amino acid propensities from a much larger database than previously but also to investigate conservation of amino acids in polyproline conformations, and the conservation of the conformation itself. Although proline is common in polyproline helices, helices without proline represent 46% of the total. No other amino acid appears to be greatly preferred; glycine and aromatic amino acids have low propensities for PPII. Accordingly, the hydrogen-bonding potential of PPII main-chain is mainly satisfied by water molecules and by other parts of the main-chain. Side-chain to main-chain interactions are mostly nonlocal. Interestingly, the increased number of nonsatisfied H-bond donors and acceptors (as compared with alpha-helices and beta-strands) makes PPII conformers well suited to take part in protein-protein interactions. Copyright 2005 Wiley-Liss, Inc.

Surface forces between hydrophilic silica surfaces in a moisture-sensitive oleophilic diacrylate monomer liquid

NASA Astrophysics Data System (ADS)

Ito, Shunya; Kasuya, Motohiro; Kurihara, Kazue; Nakagawa, Masaru

2018-02-01

We measured the surface forces generated between fused silica surfaces in a low-viscosity oleophilic diacrylate monomer for reliably repeated ultraviolet (UV) nanoimprinting, and studied the influence of water in monomer liquids on the forces. Fused silica surfaces, with a static contact angle of 52.6 ± 1.7° for water, owing to the low degree of hydroxylation, hardly showed reproducible surface forces with repeated scan cycles, comprising approach and separation, even in an identical liquid monomer medium with both of low and high water content. The monomer liquid with a high water content of approximately 420 ppm showed a greater tendency to increase the surface forces at longer surface-surface distances compared with the monomer liquid with a low water content of approximately 60 ppm. On the other hand, silica surfaces with a water contact angle of < 5° after exposure to vacuum UV (VUV) light under a reduced air pressure showed reproducible profiles of surfaces forces using the monomer with a low water concentration of approximately 60 ppm for repeated surface forces scan cycles even in separately prepared silica surfaces, whilst they showed less reproducible profiles in the liquids with high water content of 430 ppm. These results suggested that water possibly adsorbed on the hydrophilic and hydrophobic silica surfaces in the monomer liquid of the high water concentration influenced the repeatability of the surface forces profiles.

Roles of beta-turns in protein folding: from peptide models to protein engineering.

PubMed

Marcelino, Anna Marie C; Gierasch, Lila M

2008-05-01

Reverse turns are a major class of protein secondary structure; they represent sites of chain reversal and thus sites where the globular character of a protein is created. It has been speculated for many years that turns may nucleate the formation of structure in protein folding, as their propensity to occur will favor the approximation of their flanking regions and their general tendency to be hydrophilic will favor their disposition at the solvent-accessible surface. Reverse turns are local features, and it is therefore not surprising that their structural properties have been extensively studied using peptide models. In this article, we review research on peptide models of turns to test the hypothesis that the propensities of turns to form in short peptides will relate to the roles of corresponding sequences in protein folding. Turns with significant stability as isolated entities should actively promote the folding of a protein, and by contrast, turn sequences that merely allow the chain to adopt conformations required for chain reversal are predicted to be passive in the folding mechanism. We discuss results of protein engineering studies of the roles of turn residues in folding mechanisms. Factors that correlate with the importance of turns in folding indeed include their intrinsic stability, as well as their topological context and their participation in hydrophobic networks within the protein's structure.

Roles of β-Turns in Protein Folding: From Peptide Models to Protein Engineering

PubMed Central

Marcelino, Anna Marie C.; Gierasch, Lila M.

2010-01-01

Reverse turns are a major class of protein secondary structure; they represent sites of chain reversal and thus sites where the globular character of a protein is created. It has been speculated for many years that turns may nucleate the formation of structure in protein folding, as their propensity to occur will favor the approximation of their flanking regions and their general tendency to be hydrophilic will favor their disposition at the solvent-accessible surface. Reverse turns are local features, and it is therefore not surprising that their structural properties have been extensively studied using peptide models. In this article, we review research on peptide models of turns to test the hypothesis that the propensities of turns to form in short peptides will relate to the roles of corresponding sequences in protein folding. Turns with significant stability as isolated entities should actively promote the folding of a protein, and by contrast, turn sequences that merely allow the chain to adopt conformations required for chain reversal are predicted to be passive in the folding mechanism. We discuss results of protein engineering studies of the roles of turn residues in folding mechanisms. Factors that correlate with the importance of turns in folding indeed include their intrinsic stability, as well as their topological context and their participation in hydrophobic networks within the protein’s structure. PMID:18275088

The direct perception hypothesis: perceiving the intention of another’s action hinders its precise imitation

PubMed Central

Froese, Tom; Leavens, David A.

2014-01-01

We argue that imitation is a learning response to unintelligible actions, especially to social conventions. Various strands of evidence are converging on this conclusion, but further progress has been hampered by an outdated theory of perceptual experience. Comparative psychology continues to be premised on the doctrine that humans and non-human primates only perceive others’ physical “surface behavior,” while mental states are perceptually inaccessible. However, a growing consensus in social cognition research accepts the direct perception hypothesis: primarily we see what others aim to do; we do not infer it from their motions. Indeed, physical details are overlooked – unless the action is unintelligible. On this basis we hypothesize that apes’ propensity to copy the goal of an action, rather than its precise means, is largely dependent on its perceived intelligibility. Conversely, children copy means more often than adults and apes because, uniquely, much adult human behavior is completely unintelligible to unenculturated observers due to the pervasiveness of arbitrary social conventions, as exemplified by customs, rituals, and languages. We expect the propensity to imitate to be inversely correlated with the familiarity of cultural practices, as indexed by age and/or socio-cultural competence. The direct perception hypothesis thereby helps to parsimoniously explain the most important findings of imitation research, including children’s over-imitation and other species-typical and age-related variations. PMID:24600413

Propensity Score-Based Methods versus MTE-Based Methods in Causal Inference: Identification, Estimation, and Application

ERIC Educational Resources Information Center

Zhou, Xiang; Xie, Yu

2016-01-01

Since the seminal introduction of the propensity score (PS) by Rosenbaum and Rubin, PS-based methods have been widely used for drawing causal inferences in the behavioral and social sciences. However, the PS approach depends on the ignorability assumption: there are no unobserved confounders once observed covariates are taken into account. For…

Social Incentives for Gender Differences in the Propensity to Initiate Negotiations: Sometimes It Does Hurt to Ask

ERIC Educational Resources Information Center

Bowles, Hannah Riley; Babcock, Linda; Lai, Lei

2007-01-01

Four experiments show that gender differences in the propensity to initiate negotiations may be explained by differential treatment of men and women when they attempt to negotiate. In Experiments 1 and 2, participants evaluated written accounts of candidates who did or did not initiate negotiations for higher compensation. Evaluators penalized…

Combining Propensity Score Methods and Complex Survey Data to Estimate Population Treatment Effects

ERIC Educational Resources Information Center

Stuart, Elizabeth A.; Dong, Nianbo; Lenis, David

2016-01-01

Complex surveys are often used to estimate causal effects regarding the effects of interventions or exposures of interest. Propensity scores (Rosenbaum & Rubin, 1983) have emerged as one popular and effective tool for causal inference in non-experimental studies, as they can help ensure that groups being compared are similar with respect to a…

Emphasis on Autonomy and Propensity for Suicidal Behavior in Younger and Older Adults

ERIC Educational Resources Information Center

O'Riley, Alisa A.; Fiske, Amy

2012-01-01

A cognitive style marked by emphasis on autonomy has been linked to negative outcomes throughout the life span. Two preliminary studies are presented that examined factors on a measure of autonomy (Personal Style Inventory-Revised) in relation to propensity for suicidal behavior (Suicidal Behaviors Questionnaire-14; SBQ-14). Perfectionism, B =…

Propensity Score Techniques and the Assessment of Measured Covariate Balance to Test Causal Associations in Psychological Research

ERIC Educational Resources Information Center

Harder, Valerie S.; Stuart, Elizabeth A.; Anthony, James C.

2010-01-01

There is considerable interest in using propensity score (PS) statistical techniques to address questions of causal inference in psychological research. Many PS techniques exist, yet few guidelines are available to aid applied researchers in their understanding, use, and evaluation. In this study, the authors give an overview of available…

Beyond ESOL? Assessing the Propensity of East European Migrant Workers to Undertake Further and Higher Education

ERIC Educational Resources Information Center

French, Steve

2012-01-01

This article analyses the labour market participation of east Europeans living and working in East Staffordshire and Derby. It is based upon research which examines the qualifications and occupations of these migrant workers and which also seeks to ascertain their future intentions in respect of settlement, and the propensity to undertake…

Acceleration in Elementary School: Using Propensity Score Matching to Estimate the Effects on Academic Achievement

ERIC Educational Resources Information Center

Kretschmann, Julia; Vock, Miriam; Lüdtke, Oliver

2014-01-01

Using German data, we examined the effects of one specific type of acceleration--grade skipping--on academic performance. Prior research on the effects of acceleration has suffered from methodological restrictions, especially due to a lack of appropriate comparison groups and a priori measurements. For this reason, propensity score matching was…

The "Digital Natives" Debate: An Investigation of the Digital Propensities of University Students

ERIC Educational Resources Information Center

Demirbilek, Muhammet

2014-01-01

The purpose of this research is to determine the digital propensities of post-secondary students (N=409) in various faculties/colleges at a large state university located in southwestern Turkey. It was also examined whether gender, the program attended, socioeconomic status, education type (first and second shift education), the number of family…

Taking the Missing Propensity into Account When Estimating Competence Scores: Evaluation of Item Response Theory Models for Nonignorable Omissions

ERIC Educational Resources Information Center

Köhler, Carmen; Pohl, Steffi; Carstensen, Claus H.

2015-01-01

When competence tests are administered, subjects frequently omit items. These missing responses pose a threat to correctly estimating the proficiency level. Newer model-based approaches aim to take nonignorable missing data processes into account by incorporating a latent missing propensity into the measurement model. Two assumptions are typically…

Beyond Resistance: Exploring Health Managers' Propensity for Participatory Evaluation in a Developing Country

ERIC Educational Resources Information Center

Smits, Pernelle A.; Champagne, Francois; Farand, Lambert

2012-01-01

The evaluation of interventions is becoming increasing common and now often seeks to involve managers in the process. Such practical participatory evaluation (PPE) aims to increase the use of evaluation results through the participation of stakeholders. This study focuses on the propensity of health managers for PPE, as measured through the…

An Introduction to Propensity Scores: What, When, and How

ERIC Educational Resources Information Center

Beal, Sarah J.; Kupzyk, Kevin A.

2014-01-01

The use of propensity scores as a method to promote causality in studies that cannot use random assignment has increased dramatically since its original publication in 1983. While the utility of these approaches is important, the concepts underlying their use are complex. The purpose of this article is to provide a basic tutorial for conducting…

Impacts of Playing after School on Academic Performance: A Propensity Score Matching Approach

ERIC Educational Resources Information Center

Li, Yajuan; Palma, Marco A.; Xu, Zhicheng Phil

2017-01-01

We present a plausible causal analysis of the impact of playing after school on academic performance and investigate parental support as a potential channel. We exploit the data from the 2011 Trends in International Mathematics and Science Survey to evaluate the effects by using a propensity score matching approach. The results show that playing…

Probability, propensity and probability of propensities (and of probabilities)

NASA Astrophysics Data System (ADS)

D'Agostini, Giulio

2017-06-01

The process of doing Science in condition of uncertainty is illustrated with a toy experiment in which the inferential and the forecasting aspects are both present. The fundamental aspects of probabilistic reasoning, also relevant in real life applications, arise quite naturally and the resulting discussion among non-ideologized, free-minded people offers an opportunity for clarifications.

Social Risk Taking Propensity and Anxiety as Predictors of Group Performance

ERIC Educational Resources Information Center

Melnick, Joseph; Wicher, Donna

1977-01-01

Encounter group participants were divided into four categories: high social anxiety/high risk taking propensity, high anxiety/low risk, low anxiety/high risk, and low anxiety/low risk. Two participants from each category were placed in each group. Results indicated high risk takers were seen as more verbally active, self-disclosing, and risk…

Using Propensity Score Analysis for Making Causal Claims in Research Articles

ERIC Educational Resources Information Center

Bai, Haiyan

2011-01-01

The central role of the propensity score analysis (PSA) in observational studies is for causal inference; as such, PSA is often used for making causal claims in research articles. However, there are still some issues for researchers to consider when making claims of causality using PSA results. This summary first briefly reviews PSA, followed by…

Are There Adverse Consequences to Being a Sibling of a Person with a Disability? A Propensity Score Analysis

ERIC Educational Resources Information Center

Neely-Barnes, Susan L.; Graff, J. Carolyn

2011-01-01

This study examined whether siblings of children with disabilities have increased mental health problems, behavioral difficulties, or greater mental health service use as compared to siblings of children without disabilities. Data come from the 2006 National Health Interview Survey. Propensity score matching was used to complete the analysis.…

Using Propensity Scores for Estimating Causal Effects: A Study in the Development of Moral Reasoning

ERIC Educational Resources Information Center

Grunwald, Heidi E.; Mayhew, Matthew J.

2008-01-01

The purpose of this study was to illustrate the use of propensity scores for creating comparison groups, partially controlling for pretreatment course selection bias, and estimating the treatment effects of selected courses on the development of moral reasoning in undergraduate students. Specifically, we used a sample of convenience for comparing…

Propensity of University Students in the Region of Antofagasta, Chile to Create Enterprise

ERIC Educational Resources Information Center

Romani, Gianni; Didonet, Simone; Contuliano, Sue-Hellen; Portilla, Rodrigo

2013-01-01

The authors aim to discuss the propensity or intention to create enterprise among university students in the region of Antofagasta, Chile, and to analyze the factors that influence the step from desire to intention. 681 students were surveyed. The data were analyzed by binary logistical regression. The results show that curriculum is among the…

The Digital Literacy Debate: An Investigation of Digital Propensity and Information and Communication Technology

ERIC Educational Resources Information Center

Nasah, Angelique; DaCosta, Boaventura; Kinsell, Carolyn; Seok, Soonhwa

2010-01-01

Research suggests students' use of information and communication technology (ICT) may be more a matter of digital literacy and access rather than a generational trait. We sought to identify ICT preferences of post-secondary students (N = 580) through a Digital Propensity Index (DPI), investigating communication methods, Internet practices and the…

The Impact of Various Demographic and Educational Attributes on International Students' Propensity to Trust School Officials

ERIC Educational Resources Information Center

Brown, Samuel D.; Hallam, Pamela R.; Hite, Steven J.; Hite, Julie M.

2016-01-01

This study examined "propensity to trust" of students studying at a foreign university. Responses were collected from 576 international students from 71 countries attending a large private institution of higher education in the Midwestern United States. Findings indicated that students who were not native speakers of the dominant…

Automatic Promotion and Student Dropout: Evidence from Uganda, Using Propensity Score in Difference in Differences Model

ERIC Educational Resources Information Center

Okurut, Jeje Moses

2018-01-01

The impact of automatic promotion practice on students dropping out of Uganda's primary education was assessed using propensity score in difference in differences analysis technique. The analysis strategy was instrumental in addressing the selection bias problem, as well as biases arising from common trends over time, and permanent latent…

Ion aggregation in high salt solutions. VII. The effect of cations on the structures of ion aggregates and water hydrogen-bonding network

NASA Astrophysics Data System (ADS)

Choi, Jun-Ho; Choi, Hyung Ran; Jeon, Jonggu; Cho, Minhaeng

2017-10-01

Ions in high salt solutions have a strong propensity to form polydisperse ion aggregates with broad size and shape distributions. In a series of previous comparative investigations using femtosecond IR pump-probe spectroscopy, molecular dynamics simulation, and graph theoretical analysis, we have shown that there exists a morphological difference in the structures of ion aggregates formed in various salt solutions. As salt concentration increases, the ions in high salt solutions form either cluster-like structures excluding water molecules or network-like structures entwined with water hydrogen-bonding networks. Interestingly, such morphological characteristics of the ion aggregates have been found to be in correlation with the solubility limits of salts. An important question that still remains unexplored is why certain salts with different cations have notably different solubility limits in water. Here, carrying out a series of molecular dynamics simulations of aqueous salt solutions and analyzing the distributions and connectivity patterns of ion aggregates with a spectral graph analysis method, we establish the relationship between the salt solubility and the ion aggregate morphology with a special emphasis on the cationic effects on water structures and ion aggregation. We anticipate that the understanding of large scale ion aggregate structures revealed in this study will be critical for elucidating the specific ion effects on the solubility and conformational stability of co-solute molecules such as proteins in water.

Patterning of Novel Breast Implant Surfaces by Enhancing Silicone Biocompatibility, Using Biomimetic Topographies

PubMed Central

Barr, S.; Hill, E.; Bayat, A.

2010-01-01

Introduction and Aims: Silicone biocompatibility is dictated by cell-surface interaction and its understanding is important in the field of implantation. The role of surface topography and its associated cellular morphology needs investigation to identify qualities that enhance silicone surface biocompatability. This study aims to create well-defined silicone topographies and examine how breast tissue–derived fibroblasts react and align to these surfaces. Methods: Photolithographic microelectronic techniques were modified to produce naturally inspired topographies in silicone, which were cultured with breast tissue–derived human fibroblasts. Using light, immunofluorescent and atomic force microscopy, the cytoskeletal reaction of fibroblasts to these silicone surfaces was investigated. Results: Numerous, well-defined micron-sized pillars, pores, grooves, and ridges were manufactured and characterized in medical grade silicone. Inimitable immunofluorescent microscopy represented in our high magnification images of vinculin, vimentin, and the actin cytoskeleton highlights the differences in fibroblast adhesion between fabricated silicone surfaces. These unique figures illustrate that fibroblast adhesion and the reactions these cells have to silicone can be manipulated to enhance biointegration between the implant and the breast tissue. An alteration of fibroblast phenotype was also observed, exhibiting the propensity of these surfaces to induce categorical remodeling of fibroblasts. Conclusions: This unique study shows that fibroblast reactions to silicone topographies can be tailored to induce physiological changes in cells. This paves the way for further research necessary to develop more biocompatible constructs capable of eliminating capsular contracture by subverting the foreign body response. PMID:20458346

pH-Induced interfacial properties of Chaplin E from Streptomyces coelicolor.

PubMed

Dokouhaki, Mina; Hung, Andrew; Prime, Emma L; Qiao, Greg G; Day, Li; Gras, Sally L

2017-12-01

Chaplin E, or Chp E, is a surface active peptide secreted by Streptomyces coelicolor that adopts different structures depending on solution pH but the effect of these structures on the interfacial properties of Chp E is not known. In experiments paired with simulations, Chp E was found to display pH-dependent interfacial assembly and surface activity. At pH 3.0, Chp E formed an ordered non-amyloidal interfacial film with high surface activity; while at pH 10.0, Chp E self-assembled into a heterogeneous film containing randomly arranged fibrils at the interface that was less surface active compared to the film formed at pH 3.0. In simulations at pH 10.0, Chp E molecules showed a higher propensity for dimerization within the solution phase, lower rate of adsorption to the interface and tighter inter-molecular associations at the interface, consistent with the lower surface activity and smaller interfacial area coverage per molecule measured at this pH compared to at pH 3.0. A model is presented for the role of Chp E in the developmental differentiation of Streptomyces coelicolor, where Chp E contributes to changes in surface tension at low pH and the formation of fibrils on the surface of aerial hyphae at high pH. Our data also suggest Chp E could be a promising surface active agent with functional activity that can be controlled by pH. Copyright © 2017 Elsevier B.V. All rights reserved.

A modification of the finite-difference model for simulation of two dimensional ground-water flow to include surface-ground water relationships

USGS Publications Warehouse

Ozbilgin, M.M.; Dickerman, D.C.

1984-01-01

The two-dimensional finite-difference model for simulation of groundwater flow was modified to enable simulation of surface-water/groundwater interactions during periods of low streamflow. Changes were made to the program code in order to calculate surface-water heads for, and flow either to or from, contiguous surface-water bodies; and to allow for more convenient data input. Methods of data input and output were modified and entries (RSORT and HDRIVER) were added to the COEF and CHECKI subroutines to calculate surface-water heads. A new subroutine CALC was added to the program which initiates surface-water calculations. If CALC is not specified as a simulation option, the program runs the original version. The subroutines which solve the ground-water flow equations were not changed. Recharge, evapotranspiration, surface-water inflow, number of wells, pumping rate, and pumping duration can be varied for any time period. The Manning formula was used to relate stream depth and discharge in surface-water streams. Interactions between surface water and ground water are represented by the leakage term in the ground-water flow and surface-water mass balance equations. Documentation includes a flow chart, data deck instructions, input data, output summary, and program listing. Numerical results from the modified program are in good agreement with published analytical results. (USGS)

Wetlands inform how climate extremes influence surface water expansion and contraction

USGS Publications Warehouse

Vanderhoof, Melanie; Lane, Charles R.; McManus, Michael L.; Alexander, Laurie C.; Christensen, Jay R.

2018-01-01

Effective monitoring and prediction of flood and drought events requires an improved understanding of how and why surface water expansion and contraction in response to climate varies across space. This paper sought to (1) quantify how interannual patterns of surface water expansion and contraction vary spatially across the Prairie Pothole Region (PPR) and adjacent Northern Prairie (NP) in the United States, and (2) explore how landscape characteristics influence the relationship between climate inputs and surface water dynamics. Due to differences in glacial history, the PPR and NP show distinct patterns in regards to drainage development and wetland density, together providing a diversity of conditions to examine surface water dynamics. We used Landsat imagery to characterize variability in surface water extent across 11 Landsat path/rows representing the PPR and NP (images spanned 1985–2015). The PPR not only experienced a 2.6-fold greater surface water extent under median conditions relative to the NP, but also showed a 3.4-fold greater change in surface water extent between drought and deluge conditions. The relationship between surface water extent and accumulated water availability (precipitation minus potential evapotranspiration) was quantified per watershed and statistically related to variables representing hydrology-related landscape characteristics (e.g., infiltration capacity, surface storage capacity, stream density). To investigate the influence stream connectivity has on the rate at which surface water leaves a given location, we modeled stream-connected and stream-disconnected surface water separately. Stream-connected surface water showed a greater expansion with wetter climatic conditions in landscapes with greater total wetland area, but lower total wetland density. Disconnected surface water showed a greater expansion with wetter climatic conditions in landscapes with higher wetland density, lower infiltration and less anthropogenic drainage. From these findings, we can expect that shifts in precipitation and evaporative demand will have uneven effects on surface water quantity. Accurate predictions regarding the effect of climate change on surface water quantity will require consideration of hydrology-related landscape characteristics including wetland storage and arrangement.

A five-dimensional potential-energy surface for the rotational excitation of SO2 by H2 at low temperatures

NASA Astrophysics Data System (ADS)

Spielfiedel, A.; Senent, M.-L.; Dayou, F.; Balança, C.; Cressiot-Vincent, L.; Faure, A.; Wiesenfeld, L.; Feautrier, N.

2009-07-01

The SO2 molecule is detected in a large variety of astronomical objects, notably molecular clouds and star-forming regions. An accurate modeling of the observations needs a very good knowledge of the collisional excitation rates with H2 because of competition between collisional and radiative processes that excite and quench the different rotational levels of SO2. We report here a five-dimensional, rigid-body, interaction potential for SO2-H2. As a first application, we present rate constants for excitation/de-excitation of the 31 first levels of SO2 by para-H2 at low temperatures. Propensity rules are discussed.

Effects of compressional waves on the response of quartz crystal microbalance in contact with silicone oil droplets

NASA Astrophysics Data System (ADS)

Zhuang, Han; Lim, Siak Piang; Lee, Heow Pueh

2009-06-01

Droplet quartz crystal microbalance has been demonstrated to be a promising tool for accessing material properties of fluids as well as the diverse solid-fluid interface phenomena. However, a microliter droplet localized on the surface of the electrodes of finite lateral size may cause a nonuniform distribution of the plane velocity, which may lead to surface normal fluid flow and generate the compressional waves above the crystal surface. In the present article, we report systematical investigation on both resonance frequency and dissipation measurements with reference to the small droplets of silicone oils spreading on the surface of the quartz crystal microbalance. Significant cyclical variations in the resonant frequency and resistance of the crystal have been observed as the characteristic sizes of the silicone oil droplets are close to specific values known to favor compressional wave generation. The experimental results have been compared with the theoretical values predicted by the finite element computation associated with a simple hydrodynamic model. Good agreement between theory and experiment has been obtained. The finding indicates that the small droplets on the crystal surface can act as resonant cavities for the compressional wave generation and that the greatest propensity to exhibit periodical resonance behavior in the frequency and dissipation measurements is at droplet height of λc/2 above the crystal surface.

Druggable Protein Interaction Sites Are More Predisposed to Surface Pocket Formation than the Rest of the Protein Surface

PubMed Central

Johnson, David K.; Karanicolas, John

2013-01-01

Despite intense interest and considerable effort via high-throughput screening, there are few examples of small molecules that directly inhibit protein-protein interactions. This suggests that many protein interaction surfaces may not be intrinsically “druggable” by small molecules, and elevates in importance the few successful examples as model systems for improving our fundamental understanding of druggability. Here we describe an approach for exploring protein fluctuations enriched in conformations containing surface pockets suitable for small molecule binding. Starting from a set of seven unbound protein structures, we find that the presence of low-energy pocket-containing conformations is indeed a signature of druggable protein interaction sites and that analogous surface pockets are not formed elsewhere on the protein. We further find that ensembles of conformations generated with this biased approach structurally resemble known inhibitor-bound structures more closely than equivalent ensembles of unbiased conformations. Collectively these results suggest that “druggability” is a property encoded on a protein surface through its propensity to form pockets, and inspire a model in which the crude features of the predisposed pocket(s) restrict the range of complementary ligands; additional smaller conformational changes then respond to details of a particular ligand. We anticipate that the insights described here will prove useful in selecting protein targets for therapeutic intervention. PMID:23505360

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

Dylla-Spears, R.; Wong, L.; Shen, N.

Particle adsorption was explored in a model optical polishing system, consisting of silica colloids and like-charged silica surfaces. The adsorption was monitored in situ under various suspension conditions, in the absence of surfactants or organic modifiers, using a quartz crystal microbalance with dissipation monitoring (QCM-D). Changes in surface coverage with particle concentration, particle size, pH, ionic strength and ionic composition were quantified by QCM-D and further characterized ex situ by atomic force microscopy (AFM). A Monte Carlo model was used to describe the kinetics of particle deposition and provide insights on scaling with particle concentration. Transitions from near-zero adsorption tomore » measurable adsorption were compared with equilibrium predictions made using the Deraguin-Verwey-Landau-Overbeek (DLVO) theory. In addition, the impact of silica surface roughness on the propensity for particle adsorption was studied on various spatial scale lengths by intentionally roughening the QCM sensor surface using polishing methods. It was found that a change in silica surface roughness at the AFM scale from 1.3 nm root-mean-square (rms) to 2.7 nm rms resulted in an increase in silica particle adsorption of 3-fold for 50-nm diameter particles and 1.3-fold for 100-nm diameter particles—far exceeding adsorption observed by altering suspension conditions alone, potentially because roughness at the proper scale reduces the total separation distance between particle and surface.« less

The effect of water temperature and synoptic winds on the development of surface flows over narrow, elongated water bodies

NASA Technical Reports Server (NTRS)

Segal, M.; Pielke, R. A.

1985-01-01

Simulations of the thermally induced breeze involved with a relatively narrow, elongated water body is presented in conjunction with evaluations of sensible heat fluxes in a stable marine atmospheric surface layer. The effect of the water surface temperature and of the large-scale synoptic winds on the development of surface flows over the water is examined. As implied by the sensible heat flux patterns, the simulation results reveal the following trends: (1) when the synoptic flow is absent or light, the induced surface breeze is not affected noticeably by a reduction of the water surface temperature; and (2) for stronger synoptic flow, the resultant surface flow may be significantly affected by the water surface temperature.

First-principles study of water desorption from montmorillonite surface.

PubMed

Zhang, Yao; Meng, Yingfeng; Liu, Houbin; Yang, Mingli

2016-05-01

Knowledge about water desorption is important to give a full picture of water diffusion in montmorillonites (MMT), which is a driving factor in MMT swelling. The desorption paths and energetics of water molecules from the surface of MMT with trapped Li(+), Na(+) or K(+) counterions were studied using periodic density functional theory calculations. Two paths--surface and vacuum desorption--were designed for water desorption starting from a stationary structure in which water bonds with both the counterion and the MMT surface. Surface desorption is energetically more favorable than vacuum desorption due to water-surface hydrogen bonds that help stabilize the intermediate structure of water released from the counterion. The energy barriers of water desorption are in the order of Li(+) > Na(+) > K(+), which can be attributed to the short ionic radius of Li(+), which favors strong binding with the water molecule. The temperature dependence of water adsorption and desorption rates were compared based on the computed activation energies. Our calculations reveal that the water desorption on the MMT surface has a different mechanism from water adsorption, which results from surface effects favoring stabilization of water conformers during the desorption process.

Superhydrophobic surfaces fabricated by femtosecond laser with tunable water adhesion: from lotus leaf to rose petal.

PubMed

Long, Jiangyou; Fan, Peixun; Gong, Dingwei; Jiang, Dafa; Zhang, Hongjun; Li, Lin; Zhong, Minlin

2015-05-13

Superhydrophobic surfaces with tunable water adhesion have attracted much interest in fundamental research and practical applications. In this paper, we used a simple method to fabricate superhydrophobic surfaces with tunable water adhesion. Periodic microstructures with different topographies were fabricated on copper surface via femtosecond (fs) laser irradiation. The topography of these microstructures can be controlled by simply changing the scanning speed of the laser beam. After surface chemical modification, these as-prepared surfaces showed superhydrophobicity combined with different adhesion to water. Surfaces with deep microstructures showed self-cleaning properties with extremely low water adhesion, and the water adhesion increased when the surface microstructures became flat. The changes in surface water adhesion are attributed to the transition from Cassie state to Wenzel state. We also demonstrated that these superhydrophobic surfaces with different adhesion can be used for transferring small water droplets without any loss. We demonstrate that our approach provides a novel but simple way to tune the surface adhesion of superhydrophobic metallic surfaces for good potential applications in related areas.

Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations.

PubMed

Chen, Ying; Bylaska, Eric J; Weare, John H

2017-03-31

Many important geochemical and biogeochemical reactions occur in the mineral/formation water interface of the highly abundant mineral, goethite [α-Fe(OOH)]. Ab initio molecular dynamics (AIMD) simulations of the goethite α-FeOOH (100) surface and the structure, water bond formation and dynamics of water molecules in the mineral/aqueous interface are presented. Several exchange correlation functionals were employed (PBE96, PBE96 + Grimme, and PBE0) in the simulations of a (3 × 2) goethite surface with 65 absorbed water molecules in a 3D-periodic supercell (a = 30 Å, FeOOH slab ~12 Å thick, solvation layer ~18 Å thick). The lowest energy goethite (100) surface termination model was determined to have an exposed surface Fe 3+ that was loosely capped by a water molecule and a shared hydroxide with a neighboring surface Fe 3+ . The water molecules capping surface Fe 3+ ions were found to be loosely bound at all DFT levels with and without Grimme corrections, indicative that each surface Fe 3+ was coordinated with only five neighbors. These long bonds were supported by bond valence theory calculations, which showed that the bond valence of the surface Fe 3+ was saturated and surface has a neutral charge. The polarization of the water layer adjacent to the surface was found to be small and affected only the nearest water. Analysis by density difference plots and localized Boys orbitals identified three types of water molecules: those loosely bound to the surface Fe 3+ , those hydrogen bonded to the surface hydroxyl, and bulk water with tetrahedral coordination. Boys orbital analysis showed that the spin down lone pair orbital of the weakly absorbed water interact more strongly with the spin up Fe 3+ ion. These weakly bound surface water molecules were found to rapidly exchange with the second water layer (~0.025 exchanges/ps) using a dissociative mechanism. Water molecules adjacent to the surface were found to only weakly interact with the surface and as a result were readily able to exchange with the bulk water. To account for the large surface Fe-OH 2 distances in the DFT calculations it was proposed that the surface Fe 3+ atoms, which already have their bond valence fully satisfied with only five neighbors, are under-coordinated with respect to the bulk coordination. Graphical abstract All first principle calculations, at all practically achievable levels, for the goethite 100 aqueous interface support a long bond and weak interaction between the exposed surface Fe 3+ and water molecules capping the surface. This result is supported by bond valence theory calculations and is indicative that each surface Fe 3+ is coordinated with only 5 neighbors.

Emission of dimers from a free surface of heated water

NASA Astrophysics Data System (ADS)

Bochkarev, A. A.; Polyakova, V. I.

2014-09-01

The emission rate of water dimers from a free surface and a wetted solid surface in various cases was calculated by a simplified Monte Carlo method with the use of the binding energy of water molecules. The binding energy of water molecules obtained numerically assuming equilibrium between the free surface of water and vapor in the temperature range of 298-438 K corresponds to the coordination number for liquid water equal to 4.956 and is close to the reference value. The calculation results show that as the water temperature increases, the free surface of water and the wetted solid surface become sources of free water dimers. At a temperature of 438 K, the proportion of dimers in the total flow of water molecules on its surface reaches 1%. It is found that in the film boiling mode, the emission rate of dimers decreases with decreasing saturation vapor. Two mechanisms of the emission are described.

Disgust and Sexual Arousal in Young Adult Men and Women.

PubMed

Grauvogl, Andrea; de Jong, Peter; Peters, Madelon; Evers, Silvia; van Overveld, Mark; van Lankveld, Jacques

2015-08-01

Previous research suggested that disgust may interfere with healthy sexual functioning by demonstrating that women with sexual pain disorders are characterized by heightened disgust propensity, relatively strong (physiological and subjective) disgust responses when exposed to sexual stimuli, and relatively strong automatic sex-disgust memory associations. To broaden the understanding of the relationship between sex and disgust, Study 1 tested the relationship between trait disgust and sexual functioning in both men (N = 109) and women (N = 187), and showed that specifically for women both relatively high disgust propensity and high sensitivity were related to lower sexual functioning. Study 2 focused on healthy young adults (N = 19 men and N = 24 women), and tested the relationship between trait disgust and automatic sex-disgust associations as well as the predictive value of trait disgust propensity for participants' level of sexual arousal while watching an erotic video. Participants completed a single-target Implicit Association Task and self-report measures of trait disgust propensity, disgust sensitivity, and sexual functioning. Furthermore, genital and subjective sexual arousal was measured, while participants were watching neutral and erotic video clips. Women showed stronger sex-disgust associations and reported higher disgust propensity than men. Overall, indices of trait disgust and sex-disgust associations were not strongly associated with sexual functioning or sexual arousability. Unexpectedly, specifically in men, high levels of trait disgust sensitivity predicted higher levels of genital and subjective sexual arousal. Overall, no strong evidence was found to support the view that, among young adults without sexual difficulties, high trait disgust or relatively strong automatic sex-disgust associations are associated with low sexual functioning and low sexual arousal.

Variable selection for confounder control, flexible modeling and Collaborative Targeted Minimum Loss-based Estimation in causal inference

PubMed Central

Schnitzer, Mireille E.; Lok, Judith J.; Gruber, Susan

2015-01-01

This paper investigates the appropriateness of the integration of flexible propensity score modeling (nonparametric or machine learning approaches) in semiparametric models for the estimation of a causal quantity, such as the mean outcome under treatment. We begin with an overview of some of the issues involved in knowledge-based and statistical variable selection in causal inference and the potential pitfalls of automated selection based on the fit of the propensity score. Using a simple example, we directly show the consequences of adjusting for pure causes of the exposure when using inverse probability of treatment weighting (IPTW). Such variables are likely to be selected when using a naive approach to model selection for the propensity score. We describe how the method of Collaborative Targeted minimum loss-based estimation (C-TMLE; van der Laan and Gruber, 2010) capitalizes on the collaborative double robustness property of semiparametric efficient estimators to select covariates for the propensity score based on the error in the conditional outcome model. Finally, we compare several approaches to automated variable selection in low-and high-dimensional settings through a simulation study. From this simulation study, we conclude that using IPTW with flexible prediction for the propensity score can result in inferior estimation, while Targeted minimum loss-based estimation and C-TMLE may benefit from flexible prediction and remain robust to the presence of variables that are highly correlated with treatment. However, in our study, standard influence function-based methods for the variance underestimated the standard errors, resulting in poor coverage under certain data-generating scenarios. PMID:26226129

Variable Selection for Confounder Control, Flexible Modeling and Collaborative Targeted Minimum Loss-Based Estimation in Causal Inference.

PubMed

Schnitzer, Mireille E; Lok, Judith J; Gruber, Susan

2016-05-01

This paper investigates the appropriateness of the integration of flexible propensity score modeling (nonparametric or machine learning approaches) in semiparametric models for the estimation of a causal quantity, such as the mean outcome under treatment. We begin with an overview of some of the issues involved in knowledge-based and statistical variable selection in causal inference and the potential pitfalls of automated selection based on the fit of the propensity score. Using a simple example, we directly show the consequences of adjusting for pure causes of the exposure when using inverse probability of treatment weighting (IPTW). Such variables are likely to be selected when using a naive approach to model selection for the propensity score. We describe how the method of Collaborative Targeted minimum loss-based estimation (C-TMLE; van der Laan and Gruber, 2010 [27]) capitalizes on the collaborative double robustness property of semiparametric efficient estimators to select covariates for the propensity score based on the error in the conditional outcome model. Finally, we compare several approaches to automated variable selection in low- and high-dimensional settings through a simulation study. From this simulation study, we conclude that using IPTW with flexible prediction for the propensity score can result in inferior estimation, while Targeted minimum loss-based estimation and C-TMLE may benefit from flexible prediction and remain robust to the presence of variables that are highly correlated with treatment. However, in our study, standard influence function-based methods for the variance underestimated the standard errors, resulting in poor coverage under certain data-generating scenarios.

Getting to the Root of Fine Motor Skill Performance in Dentistry: Brain Activity During Dental Tasks in a Virtual Reality Haptic Simulation.

PubMed

Perry, Suzanne; Bridges, Susan M; Zhu, Frank; Leung, W Keung; Burrow, Michael F; Poolton, Jamie; Masters, Rich Sw

2017-12-12

There is little evidence considering the relationship between movement-specific reinvestment (a dimension of personality which refers to the propensity for individuals to consciously monitor and control their movements) and working memory during motor skill performance. Functional near-infrared spectroscopy (fNIRS) measuring oxyhemoglobin demands in the frontal cortex during performance of virtual reality (VR) psychomotor tasks can be used to examine this research gap. The aim of this study was to determine the potential relationship between the propensity to reinvest and blood flow to the dorsolateral prefrontal cortices of the brain. A secondary aim was to determine the propensity to reinvest and performance during 2 dental tasks carried out using haptic VR simulators. We used fNIRS to assess oxygen demands in 24 undergraduate dental students during 2 dental tasks (clinical, nonclinical) on a VR haptic simulator. We used the Movement-Specific Reinvestment Scale questionnaire to assess the students' propensity to reinvest. Students with a high propensity for movement-specific reinvestment displayed significantly greater oxyhemoglobin demands in an area associated with working memory during the nonclinical task (Spearman correlation, r s =.49, P=.03). This small-scale study suggests that neurophysiological differences are evident between high and low reinvesters during a dental VR task in terms of oxyhemoglobin demands in an area associated with working memory. ©Suzanne Perry, Susan M Bridges, Frank Zhu, W Keung Leung, Michael F Burrow, Jamie Poolton, Rich SW Masters. Originally published in the Journal of Medical Internet Research (http://www.jmir.org), 12.12.2017.

A video analysis of head injuries satisfying the criteria for a head injury assessment in professional Rugby Union: a prospective cohort study.

PubMed

Tucker, Ross; Raftery, Martin; Fuller, Gordon Ward; Hester, Ben; Kemp, Simon; Cross, Matthew J

2017-08-01

Concussion is the most common match injury in professional Rugby Union, accounting for 25% of match injuries. The primary prevention of head injuries requires that the injury mechanism be known so that interventions can be targeted to specifically overall incidence by focusing on characteristics with the greatest propensity to cause a head injury. 611 head injury assessment (HIA) events in professional Rugby Union over a 3-year period were analysed, with specific reference to match events, position, time and nature of head contact. 464 (76%) of HIA events occur during tackles, with the tackler experiencing a significantly greater propensity for an HIA than the ball carrier (1.40 HIAs/1000 tackles for the tackler vs 0.54 HIAs/1000 tackles for the ball carrier, incidence rate ratio (IRR) 2.59). Propensity was significantly greater for backline players than forwards (IRR 1.54, 95% CI 1.28 to 1.84), but did not increase over the course of the match. Head to head contact accounted for the most tackler HIAs, with the greatest propensity. By virtue of its high propensity and frequency, the tackle should be the focus for interventions that may include law change and technique education. A specific investigation of the characteristics of the tackle is warranted to refine the approach to preventative strategies. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2017. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

Attentional gain and processing capacity limits predict the propensity to neglect unexpected visual stimuli.

PubMed

Papera, Massimiliano; Richards, Anne

2016-05-01

Exogenous allocation of attentional resources allows the visual system to encode and maintain representations of stimuli in visual working memory (VWM). However, limits in the processing capacity to allocate resources can prevent unexpected visual stimuli from gaining access to VWM and thereby to consciousness. Using a novel approach to create unbiased stimuli of increasing saliency, we investigated visual processing during a visual search task in individuals who show a high or low propensity to neglect unexpected stimuli. When propensity to inattention is high, ERP recordings show a diminished amplification concomitantly with a decrease in theta band power during the N1 latency, followed by a poor target enhancement during the N2 latency. Furthermore, a later modulation in the P3 latency was also found in individuals showing propensity to visual neglect, suggesting that more effort is required for conscious maintenance of visual information in VWM. Effects during early stages of processing (N80 and P1) were also observed suggesting that sensitivity to contrasts and medium-to-high spatial frequencies may be modulated by low-level saliency (albeit no statistical group differences were found). In accordance with the Global Workplace Model, our data indicate that a lack of resources in low-level processors and visual attention may be responsible for the failure to "ignite" a state of high-level activity spread across several brain areas that is necessary for stimuli to access awareness. These findings may aid in the development of diagnostic tests and intervention to detect/reduce inattention propensity to visual neglect of unexpected stimuli. © 2016 Society for Psychophysiological Research.

Trait impulsive choice predicts resistance to extinction and propensity to relapse to cocaine seeking: a bidirectional investigation.

PubMed

Broos, Nienke; Diergaarde, Leontien; Schoffelmeer, Anton Nm; Pattij, Tommy; De Vries, Taco J

2012-05-01

Despite the strong association between impulsivity and addiction in humans, it is still a matter of debate whether impulsive choice predisposes to, or results from, drug dependence. Furthermore, it is unknown whether treating impulsivity can protect against relapse propensity. Therefore, this study explored the bidirectional relationship between impulsive choice and cocaine taking and seeking in rat behavioral models. In experiment 1, to determine whether impulsive choice predisposes to cocaine taking or seeking, rats were selected based on trait impulsivity in a delayed reward task and subsequently compared on various stages of cocaine self-administration (SA). To examine the consequence of cocaine intake on impulsive choice, impulsivity was monitored once a week throughout various stages of cocaine SA. To determine whether treating impulsive choice can protect against relapse propensity, in experiment 2, impulsive choice was manipulated by pharmacological interventions and cocaine-associated contextual cues. Trait impulsive choice as determined in experiment 1 predicted high extinction resistance and enhanced propensity to context-induced relapse in the cocaine SA model, whereas cocaine intake did not alter impulsive choice. Furthermore, acute changes in impulsive choice were not related to rates of context-induced relapse. Taken together, the current data indicate that trait impulsive choice predicts persistent cocaine seeking during extinction and enhanced propensity to relapse, whereas acute manipulations of impulsive choice had no favorable outcomes on relapse measures. These observations suggest that trait impulsivity can be used as a predictive factor for addiction liability, but treating this impulsivity does not necessarily protect against relapse.

Water resources of the Prairie Island Indian Reservation, Minnesota, 1994-97

USGS Publications Warehouse

Cowdery, Timothy K.

1999-01-01

The only surface-water constituents exceeding U.S. Environmental Protection Agency drinking water standards was coliform or fecal streptococci bacteria, which was exceeded in all samples. Thirteen percent of ground-water samples exceeded the nitrate maximum contaminant level (MCL), but this is probably higher than the percentage of the aquifer exceeding the nitrate MCL because most of the wells sampled were shallow. Surface-water recharge to and ground-water discharge from the surficial aquifer influence the water quality in both the aquifer and the surrounding surface water. However, surface water probably influences ground-water quality more because of the greater amount of surface water flowing through the study area.

Effective water surface mapping in macrophyte-covered reservoirs in NE Brazil based on TerraSAR-X time series

NASA Astrophysics Data System (ADS)

Zhang, Shuping; Foerster, Saskia; Medeiros, Pedro; de Araújo, José Carlos; Waske, Bjoern

2018-07-01

Water supplies in northeastern Brazil strongly depend on the numerous surface water reservoirs of various sizes there. However, the seasonal and long-term water surface dynamics of these reservoirs, particularly the large number of small ones, remain inadequately known. Remote sensing techniques have shown great potentials in water bodies mapping. Yet, the widespread presence of macrophytes in most of the reservoirs often impedes the delineation of the effective water surfaces. Knowledge of the dynamics of the effective water surfaces in the reservoirs is essential for understanding, managing, and modelling the local and regional water resources. In this study, a two-year time series of TerraSAR-X (TSX) satellite data was used to monitor the effective water surface areas in nine reservoirs in NE Brazil. Calm open water surfaces were obtained by segmenting the backscattering coefficients of TSX images with minimum error thresholding. Linear unmixing was implemented on the distributions of gray-level co-occurrence matrix (GLCM) variance in the reservoirs to quantify the proportions of sub-populations dominated by different types of scattering along the TSX time series. By referring to the statistics and the seasonal proportions of the GLCM variance sub-populations the GLCM variance was segmented to map the vegetated water surfaces. The effective water surface areas that include the vegetation-covered waters as well as calm open water in the reservoirs were mapped with accuracies >77%. The temporal and spatial change patterns of water surfaces in the nine reservoirs over a period of two consecutive dry and wet seasons were derived. Precipitation-related soil moisture changes, topography and the dense macrophyte canopies are the main sources of errors in the such-derived effective water surfaces. Independent from in-situ data, the approach employed in this study shows great potential in monitoring water surfaces of different complexity and macrophyte coverage. The effective water surface areas obtained for the reservoirs can provide valuable input for efficient water management and improve the hydrological modelling in this region.

Evaporation of tiny water aggregation on solid surfaces with different wetting properties.

PubMed

Wang, Shen; Tu, Yusong; Wan, Rongzheng; Fang, Haiping

2012-11-29

The evaporation of a tiny amount of water on the solid surface with different wettabilities has been studied by molecular dynamics simulations. From nonequilibrium MD simulations, we found that, as the surface changed from hydrophobic to hydrophilic, the evaporation speed did not show a monotonic decrease as intuitively expected, but increased first, and then decreased after it reached a maximum value. The analysis of the simulation trajectory and calculation of the surface water interaction illustrate that the competition between the number of water molecules on the water-gas surface from where the water molecules can evaporate and the potential barrier to prevent those water molecules from evaporating results in the unexpected behavior of the evaporation. This finding is helpful in understanding the evaporation on biological surfaces, designing artificial surfaces of ultrafast water evaporating, or preserving water in soil.

Relationships among Perceived Stress, Trait Anger, Modes of Anger Expression and Health Status of College Men and Women.

ERIC Educational Resources Information Center

Thomas, Sandra P.; Williams, Robert L.

Relationships among perceived stress, trait anger (general propensity to become angry), modes of anger expression, and health status were examined in a sample of 720 college students, using Caplan's conceptualization of stress as the study's framework. Propensity toward anger was assessed by the 10-item form of the Trait Anger Scale (Spielberger…

Implications of Farmers' Propensity to Discontinue Adoption of Downy-Mildew Resistant Maize and Improved Cowpea Varieties for Extension Education in Southwestern Nigeria

ERIC Educational Resources Information Center

Oladele, O. I.; Adekoya, A. E.

2006-01-01

This paper examines the implications of farmers' propensity to discontinue the adoption of agricultural technologies in southwestern Nigeria. This is predicated on the fact that extension education process should be proactive in addressing farmers in order to sustain the adoption process. Empirical studies looking at diffusion processes from an…

Nonstandard Work Schedules and Developmentally Generative Parenting Practices: An Application of Propensity Score Techniques

ERIC Educational Resources Information Center

Grzywacz, Joseph G.; Daniel, Stephanie S.; Tucker, Jenna; Walls, Jill; Leerkes, Esther

2011-01-01

Data from the National Institute for Child Health and Human Development Study of Early Child Care (Phase I) and propensity score techniques were used to determine whether working full time in a nonstandard schedule job during the child's first year predicted parenting practices over 3 years. Results indicated that women who worked full time in a…

On the Importance of Reliable Covariate Measurement in Selection Bias Adjustments Using Propensity Scores

ERIC Educational Resources Information Center

Steiner, Peter M.; Cook, Thomas D.; Shadish, William R.

2011-01-01

The effect of unreliability of measurement on propensity score (PS) adjusted treatment effects has not been previously studied. The authors report on a study simulating different degrees of unreliability in the multiple covariates that were used to estimate the PS. The simulation uses the same data as two prior studies. Shadish, Clark, and Steiner…

Psychometric Characteristics of a Measure of Emotional Dispositions Developed to Test a Developmental Propensity Model of Conduct Disorder

ERIC Educational Resources Information Center

Lahey, Benjamin B.; Applegate, Brooks; Chronis, Andrea M.; Jones, Heather A.; Williams, Stephanie Hall; Loney, Jan; Waldman, Irwin D.

2008-01-01

Lahey and Waldman proposed a developmental propensity model in which three dimensions of children's emotional dispositions are hypothesized to transact with the environment to influence risk for conduct disorder, heterogeneity in conduct disorder, and comorbidity with other disorders. To prepare for future tests of this model, a new measure of…

Beyond Binary: Using Propensity Scores to Account for Varying Levels of Program Participation in Randomized Controlled Trials

ERIC Educational Resources Information Center

Stuart, Elizabeth A.; Warkentien, Siri; Jo, Booil

2011-01-01

The purpose of the current project is to explore the use of propensity scores to estimate the effects of interventions within randomized control trials, accounting for varying levels of implementation or fidelity. This work extends that of Jo and Stuart (2009) to settings with multiple or continuous measures of implementation. Rather than focus…

Youth Attitude Tracking Study II, Wave 15 - Fall 1984.

DTIC Science & Technology

1985-04-01

key component of the Joint Market Research Program which contributes to policy formation and the development of recruiting marketing strategies . The...unrelated to advertising awareness for young males, but positive propensity females have higher aware- ness of advertising . * Majorities in each market group... advertising programs * Examine the potential effect of enlistment incentives on propensity to enlist Develop further the market segmentation analysis

Two-Year versus One-Year Head Start Program Impact: Addressing Selection Bias by Comparing Regression Modeling with Propensity Score Analysis

ERIC Educational Resources Information Center

Leow, Christine; Wen, Xiaoli; Korfmacher, Jon

2015-01-01

This article compares regression modeling and propensity score analysis as different types of statistical techniques used in addressing selection bias when estimating the impact of two-year versus one-year Head Start on children's school readiness. The analyses were based on the national Head Start secondary dataset. After controlling for…

Understanding Student Success and Institutional Outcomes in Service-Learning Coursework at a North Carolina Community College: A Propensity Score Study

ERIC Educational Resources Information Center

Marts, Jennifer Leigh

2016-01-01

Service-learning has roots deep in higher education. Community colleges and service-learning have an organic relationship as they both strive to represent and support their local communities. This study implemented propensity score matching to study the impact of service-learning on student outcomes for community college students. Much of the…

Propensity Score Matching Helps to Understand Sources of DIF and Mathematics Performance Differences of Indonesian, Turkish, Australian, and Dutch Students in PISA

ERIC Educational Resources Information Center

Arikan, Serkan; van de Vijver, Fons J. R.; Yagmur, Kutlay

2018-01-01

We examined Differential Item Functioning (DIF) and the size of cross-cultural performance differences in the Programme for International Student Assessment (PISA) 2012 mathematics data before and after application of propensity score matching. The mathematics performance of Indonesian, Turkish, Australian, and Dutch students on released items was…

Sensation Seeking and Risk-Taking Propensity as Mediators in the Relationship between Childhood Abuse and HIV-Related Risk Behavior

ERIC Educational Resources Information Center

Bornovalova, Marina A.; Gwadz, Marya A.; Kahler, Christopher; Aklin, W. M.; Lejuez, C. W.

2008-01-01

Objectives: Although a wealth of literature suggests that childhood physical, emotional, and sexual abuse are related to later-life HIV-related risk behaviors, few studies have explored disinhibition (e.g., impulsivity, risk-taking propensity, and sensation-seeking) as a risk factor in this relationship. Method: This cross-sectional study examined…

Racial Differences in Risk-Taking Propensity on the Youth Version of the Balloon Analogue Risk Task (BART-Y)

ERIC Educational Resources Information Center

Collado, Anahi; Risco, Cristina M.; Banducci, Anne N.; Chen, Kevin W.; MacPherson, Laura; Lejuez, Carl W.

2017-01-01

Research indicates that White adolescents tend to engage in greater levels of risk behavior relative to Black adolescents. To better understand these differences, the current study examined real-time changes in risk-taking propensity (RTP). The study utilized the Balloon Analogue Risk Task-Youth Version (BART-Y), a well-validated real-time,…

Evaluating Phase II of a New York City-Wide STEM Initiative Using Propensity Score Methods: A Replication Study

ERIC Educational Resources Information Center

Thomas, Ally S.; Bonner, Sarah M.; Everson, Howard T.

2014-01-01

Recently, the authors have been exploring the use of propensity score methods for developing evidence of program impact. Specifically, they have been developing evidence (after one year of implementation) of the effects of the Math Science Partnership in New York City ("MSPinNYC2") on high school students' achievement--both in terms of…

A Self-Assessment of the Propensity to Obtain Future Employment: A Case of Final-Year Engineering Students at the University of Botswana

ERIC Educational Resources Information Center

Ssegawa, Joseph K.; Kasule, Daniel

2017-01-01

The article provides a self-assessment by final-year engineering students at the University of Botswana regarding the propensity to get employment. Students rated which employability attributes are important, the level of attainment and the sources that have facilitated the development of the attributes. Results indicated that students identified…

The Relationship between 4-H Division Leaders' Propensity toward Delegation and Involvement in and Major Responsibility for Leader Identification and Selection.

ERIC Educational Resources Information Center

Dunbar, Mary Elizabeth

This research was to determine the relationship between New York State Cooperative Extension 4-H Division Leaders' propensity toward delegation of work responsibility and (1) their degree of involvement in the performance of leader identification and selection tasks, (2) assignment of major responsibility for these tasks, and (3) other selected…

The decision-making matrix of propensity to outsourcing hospital services in Bandar Abbas, Iran.

PubMed

Hayati, Ramin; Setoodehzadeh, Fateme; Heydarvand, Sanaz; Khammarnia, Mohammad; Ravangard, Ramin; Sadeghi, Ahmad; Sobhani, Ghasem

2015-12-01

To determine the level of managers' propensity for outsourcing the services in hospitals using decision-making matrix. The applied, cross-sectional study was conducted at three hospitals affiliated to Bandar Abbas University of Medical Sciences, Iran, in 2013, and comprised managers and employees of four service units: radiology, laboratory, nursing, and nutrition services. Data was collected using two questionnaires and face-to-face interviews. Data was analysed using SPSS 16 and by using decision-making matrix. Of the 122 subjects in the study, 12(9.8%) were managers and 110(90.2%) were other employees. The highest and lowest propensities for outsourcing were related to nutrition (66.6%) and nursing services one (8.33%). The decision-making matrix showed low outsourcing of the nursing, radiology, and laboratory services based on the services' features. However, there were difference between the results obtained from laboratory service decision-making matrix and the propensity for laboratory service outsourcing. The difference between the results obtained from the matrix and managers' viewpoint can be due to the lack of managers' sufficient attention to the features of hospital services when making decisions on outsourcing them.

An examination of the effects of mountaintop removal coal mining on respiratory symptoms and COPD using propensity scores.

PubMed

Hendryx, Michael; Luo, Juhua

2015-01-01

Previous research on public health consequences of mountaintop removal (MTR) coal mining has been limited by the observational nature of the data. The current study used propensity scores, a method designed to overcome this limitation, to draw more confident causal inferences about mining effects on respiratory health using non-experimental data. These data come from a health survey of 682 adults residing in two rural areas of Virginia, USA characterized by the presence or absence of MTR mining. Persons with a history of occupational exposure as coal miners were excluded. Nine covariates including age, sex, current and former smoking, overweight, obesity, high school education, college education, and exposure to coal as a home-heating source were selected to estimate propensity scores. Propensity scores were tested for balance and then used as weights to create quasi-experimental exposed and unexposed groups. Results indicated that persons in the mountaintop mining group had significantly (p < 0.0001) elevated prevalence of respiratory symptoms and chronic obstructive pulmonary disease. The results suggest that impaired respiratory health results from exposure to MTR environments and not from other risks.

Propensity Scores in Pharmacoepidemiology: Beyond the Horizon.

PubMed

Jackson, John W; Schmid, Ian; Stuart, Elizabeth A

2017-12-01

Propensity score methods have become commonplace in pharmacoepidemiology over the past decade. Their adoption has confronted formidable obstacles that arise from pharmacoepidemiology's reliance on large healthcare databases of considerable heterogeneity and complexity. These include identifying clinically meaningful samples, defining treatment comparisons, and measuring covariates in ways that respect sound epidemiologic study design. Additional complexities involve correctly modeling treatment decisions in the face of variation in healthcare practice, and dealing with missing information and unmeasured confounding. In this review, we examine the application of propensity score methods in pharmacoepidemiology with particular attention to these and other issues, with an eye towards standards of practice, recent methodological advances, and opportunities for future progress. Propensity score methods have matured in ways that can advance comparative effectiveness and safety research in pharmacoepidemiology. These include natural extensions for categorical treatments, matching algorithms that can optimize sample size given design constraints, weighting estimators that asymptotically target matched and overlap samples, and the incorporation of machine learning to aid in covariate selection and model building. These recent and encouraging advances should be further evaluated through simulation and empirical studies, but nonetheless represent a bright path ahead for the observational study of treatment benefits and harms.

Quality of water and chemistry of bottom sediment in the Rillito Creek basin, Tucson, Arizona, 1992-93

USGS Publications Warehouse

Tadayon, Saeid

1995-01-01

Physical and chemical data were collected from four surface-water sites, six ground-water sites, and two bottom-sediment sites during 1992-93. Specific conductance, hardness, alkalinity, and dissolved- solids concentrations generally were higher in ground water than in surface water. The median concentrations of dissolved major ions, with the exception of potassium, were higher in ground water than in surface water. In surface water and ground water, calcium was the dominant cation, and bicarbonate was the dominant anion. Concentrations of dissolved nitrite and nitrite plus nitrate in surface water and ground water did not exceed the U.S. Environmental Protection Agency maximum contaminant levels of 1 and 10 milligrams per liter for drinking water, respectively. Ammonium plus organic nitrogen in bottom sediment was detected at the highest concentration of any nitrogen species. Median values for most of the dissolved trace elements in surface water and ground water were below the detection levels. Dissolved trace elements in surface water and ground water did not exceed the U.S. Environmental Protection Agency maximum contaminant levels for drinking water. Trace-element concentrations in bottom sediment were similar to trace-element concentrations reported for soils of the western conterminous United States. Several organochlorine pesticides and priority pollutants were detected in surface-water and bottom-sediment samples; however, they did not exceed water-quality standards. Pesticides or priority pollutants were not detected in ground-water samples.

Permitted water use in Iowa, 1985

USGS Publications Warehouse

Runkle, D.L.; Newman, J.L.; Shields, E.M.

1985-01-01

This report summarizes where, how much and for what purpose water is allocated for use in Iowa with permits issued by the Department of Water, Air and Waste Management. In Iowa, from a total permitted water use of 855,175.45 million gallons per year, about 58 percent is from surface-water sources and about 42 percent is from ground-water sources. Streams are 80.5 percent of the total surface-water use and wells make up 80.1 percent of the total ground-water use, with 65.4 percent of ground water coming from surficial aquifers. Power generation is the use category that is permitted the largest amount of total water use, 46.6 percent, with surface water being the source of 96.7 percent and 77.9 percent of the surface water is from streams. The public water suppliers' category is the next largest use type with 15.7 percent of the total permitted water. Ground water constitutes 74.4 percent of the public water supplier category with 51.7 percent from surficial aquifers. Surface water makes up 25.6 percent of this category with 83.0 percent of the surface water withdrawn from streams. Mining comprises 13.4 percent of the total water use and is the third largest water-use category. Ground water is the source of 63.3 percent of permitted mining water use with 94.3 percent of this from quarries and sand and gravel pits. Surface water is the source of 36.7 percent of the permitted mining water use with 97.6 percent from streams. Irrigation is the fourth largest permitted use type using 12.0 percent of the total water use. Eighty-eight percent of irrigation is from ground-water sources where surficial aquifers account for 94.7 percent. Streams are 81.1 percent of irrigational surface-water use. Self-supplied industrial users are permitted 10.6 percent of the total permitted water use with 85.5 percent of this from ground-water sources and 14.5 percent from surface-water sources. Of the self-supplied industrial ground-water use, 47.9 percent comes from surficial aquifers and of the self-supplied industrial surface-water use 86.1 percent is from streams. Self-supplied commercial use is allocated 1.5 percent of the total permitted water. Surface-water is the source of 37.7 percent of this and 62.3 percent is from ground-water sources. Agricultural (non-irrigation) use is 0.3 percent of the total permitted water with 73.3 percent from groundwater sources and 26.7 percent from surface-water sources. The areas that are allocated the most water permits are east-central Iowa and west-central Iowa.

Convergent surface water distributions in U.S. cities

Treesearch

M.K. Steele; J.B. Heffernan; N. Bettez; J. Cavender-Bares; P.M. Groffman; J.M. Grove; S. Hall; S.E. Hobbie; K. Larson; J.L. Morse; C. Neill; K.C. Nelson; J. O' Neil-Dunne; L. Ogden; D.E. Pataki; C. Polsky; R. Roy Chowdhury

2014-01-01

Earth's surface is rapidly urbanizing, resulting in dramatic changes in the abundance, distribution and character of surface water features in urban landscapes. However, the scope and consequences of surface water redistribution at broad spatial scales are not well understood. We hypothesized that urbanization would lead to convergent surface water abundance and...

A robust Multi-Band Water Index (MBWI) for automated extraction of surface water from Landsat 8 OLI imagery

NASA Astrophysics Data System (ADS)

Wang, Xiaobiao; Xie, Shunping; Zhang, Xueliang; Chen, Cheng; Guo, Hao; Du, Jinkang; Duan, Zheng

2018-06-01

Surface water is vital resources for terrestrial life, while the rapid development of urbanization results in diverse changes in sizes, amounts, and quality of surface water. To accurately extract surface water from remote sensing imagery is very important for water environment conservations and water resource management. In this study, a new Multi-Band Water Index (MBWI) for Landsat 8 Operational Land Imager (OLI) images is proposed by maximizing the spectral difference between water and non-water surfaces using pure pixels. Based on the MBWI map, the K-means cluster method is applied to automatically extract surface water. The performance of MBWI is validated and compared with six widely used water indices in 29 sites of China. Results show that our proposed MBWI performs best with the highest accuracy in 26 out of the 29 test sites. Compared with other water indices, the MBWI results in lower mean water total errors by a range of 9.31%-25.99%, and higher mean overall accuracies and kappa coefficients by 0.87%-3.73% and 0.06-0.18, respectively. It is also demonstrated for MBWI in terms of robustly discriminating surface water from confused backgrounds that are usually sources of surface water extraction errors, e.g., mountainous shadows and dark built-up areas. In addition, the new index is validated to be able to mitigate the seasonal and daily influences resulting from the variations of the solar condition. MBWI holds the potential to be a useful surface water extraction technology for water resource studies and applications.

Long Term 2 Second Round Source Water Monitoring and Bin Placement Memo

EPA Pesticide Factsheets

The Long Term 2 Enhanced Surface Water Treatment Rule (LT2ESWTR) applies to all public water systems served by a surface water source or public water systems served by a ground water source under the direct influence of surface water.

Impact of an entertainment-education television drama on health knowledge and behavior in Bangladesh: an application of propensity score matching.

PubMed

Do, Mai P; Kincaid, D Lawrence

2006-01-01

Shabuj Chaya is a weekly television drama broadcast during a 13-week period in Bangladesh in 2000. It used an entertainment-education format to increase health knowledge and to promote visits to health clinic and modern contraceptive use. The purpose of this article is to demonstrate how a relatively new statistical technique, propensity score matching in conjunction with structural equation modeling, can be used to obtain an unbiased estimate of changes in health outcomes that can be attributed to exposure to the drama. The analysis is conducted with data from an after-only, cross-sectional survey of 4,492 men and women from the intended audience. The results from propensity score matching approximate what would be expected from a randomized control group design.

Structural features and functional properties of water in model DMPC membranes: thermally stimulated depolarization currents (TSDCs) and Fourier transform infrared (FTIR) studies

NASA Astrophysics Data System (ADS)

Bridelli, M. G.; Capelletti, R.; Mora, C.

2013-12-01

Thermally stimulated depolarization currents (TSDCs) and Fourier transform infrared (FTIR) spectroscopies were employed to investigate the state of water incorporated in a model DMPC (dimyristoyl-phosphatidylcholine) membrane. The lipid multilayers, highly inhomogeneous from the dielectric point of view, originate complex TSDC spectra critically dependent on the sample water content and thermal history. Different temperature ranges were chosen to polarize the sample, i.e. 100-300 K (type I) and 100-285 K (type II). The purpose of the latter choice was to avoid any sample heating above the DMPC phase transition temperature (295 K) along the sample polarization. According to the results, water in a fully hydrated system (aw = 0.92) (1) is ordered around the hydrophilic head molecular groups, (2) is layered in the interbilayer space and (3) penetrates among the hydrocarbon chains. It can assume different local structural configurations depending on the lipid packing. Irreversible conformational transitions in the lipid array system were monitored as a consequence of different dehydration treatments. FTIR absorption measurements were performed to study the water sorption kinetics into a DMPC thin film. The water related OH band was decomposed into three components, describing three water states, with different propensity to the H-bond formation. The changes of the lipid characteristic groups (CH2/CH3, PO_{2}^{-} and C=O) absorption bands as a function of increasing hydration level were monitored and discussed.

Use of chemical and isotopic tracers to characterize the interactions between ground water and surface water in mantled karst

USGS Publications Warehouse

Katz, B.G.; Coplen, T.B.; Bullen, T.D.; Hal, Davis J.

1997-01-01

In the mantled karst terrane of northern Florida, the water quality of the Upper Floridan aquifer is influenced by the degree of connectivity between the aquifer and the surface. Chemical and isotopic analyses [18O/16O (??18O), 2H/1H (??D), 13C/12C (??13C), tritium(3H), and strontium-87/strontium-86(87Sr/86Sr)]along with geochemical mass-balance modeling were used to identify the dominant hydrochemical processes that control the composition of ground water as it evolves downgradient in two systems. In one system, surface water enters the Upper Floridan aquifer through a sinkhole located in the Northern Highlands physiographic unit. In the other system, surface water enters the aquifer through a sinkhole lake (Lake Bradford) in the Woodville Karst Plain. Differences in the composition of water isotopes (??18O and ??D) in rainfall, ground water, and surface water were used to develop mixing models of surface water (leakage of water to the Upper Floridan aquifer from a sinkhole lake and a sinkhole) and ground water. Using mass-balance calculations, based on differences in ??18O and ??D, the proportion of lake water that mixed with meteoric water ranged from 7 to 86% in water from wells located in close proximity to Lake Bradford. In deeper parts of the Upper Floridan aquifer, water enriched in 18O and D from five of 12 sampled municipal wells indicated that recharge from a sinkhole (1 to 24%) and surface water with an evaporated isotopic signature (2 to 32%) was mixing with ground water. The solute isotopes, ??13C and 87Sr/86Sr, were used to test the sensitivity of binary and ternary mixing models, and to estimate the amount of mass transfer of carbon and other dissolved species in geochemical reactions. In ground water downgradient from Lake Bradford, the dominant processes controlling carbon cycling in ground water were dissolution of carbonate minerals, aerobic degradation of organic matter, and hydrolysis of silicate minerals. In the deeper parts of the Upper Floridan aquifer, the major processes controlling the concentrations of major dissolved species included dissolution of calcite and dolomite, and degradation of organic matter under oxic conditions. The Upper Floridan aquifer is highly susceptible to contamination from activities at the land surface in the Tallahassee area. The presence of post-1950s concentrations of 3H in ground water from depths greater than 100 m below land surface indicates that water throughout much of the Upper Floridan aquifer has been recharged during the last 40 years. Even though mixing is likely between ground water and surface water in many parts of the study area, the Upper Floridan aquifer produces good quality water, which due to dilution effects shows little if any impact from trace elements or nutrients that are present in surface waters.The water quality of the Upper Floridan aquifer is influenced by the degree of connectivity between the aquifer and the surface water. Chemical and isotopic analyses, tritium, and strontium-87/strontium-86 along with geochemical mass-balance modeling were used to identify the dominant hydrochemical processes that control the composition of groundwater. Differences in the composition of water isotopes in rainfall, groundwater and surface water were used to develop mixing models of surface water and groundwater. Even though mixing is likely between groundwater and surface water in many parts of the study area, the Upper Floridan aquifer produces good quality water, showing little impact from trace elements present in surface waters.

Fully-Integrated Simulation of Conjunctive Use from Field to Basin Scales: Development of a Surface Water Operations Module for MODFLOW-OWHM

NASA Astrophysics Data System (ADS)

Ferguson, I. M.; Boyce, S. E.; Hanson, R. T.; Llewellyn, D.

2014-12-01

It is well established that groundwater pumping affects surface-water availability by intercepting groundwater that would otherwise discharge to streams and/or by increasing seepage from surface-water channels. Conversely, surface-water management operations effect groundwater availability by altering the timing, location, and quantity of groundwater recharge and demand. Successful conjunctive use may require analysis with an integrated approach that accounts for the many interactions and feedbacks between surface-water and groundwater availability and their joint management. In order to improve simulation and analysis of conjunctive use, Bureau of Reclamation and USGS are collaborating to develop a surface-water operations module within MODFLOW One Water Hydrologic Flow Model (MF-OWHM), a new version of the USGS Modular Groundwater Flow Model (MODFLOW). Here we describe the development and application of the surface-water operations module. We provide an overview of the conceptual approach used to simulate surface-water operations—including surface-water storage, allocation, release, diversion, and delivery on monthly to seasonal time frames—in a fully-integrated manner. We then present results from a recent case study analysis of the Rio Grande Project, a large-scale irrigation project located in New Mexico and Texas, under varying surface-water operations criteria and climate conditions. Case study results demonstrate the importance of integrated hydrologic simulation of surface water and groundwater operations in analysis and management of conjunctive-use systems.

Potential Chemical Effects of Changes in the Source of Water Supply for the Albuquerque Bernalillo County Water Utility Authority

USGS Publications Warehouse

Bexfield, Laura M.; Anderholm, Scott K.

2008-01-01

Chemical modeling was used by the U.S. Geological Survey, in cooperation with the Albuquerque Bernalillo County Water Utility Authority (henceforth, Authority), to gain insight into the potential chemical effects that could occur in the Authority's water distribution system as a result of changing the source of water used for municipal and industrial supply from ground water to surface water, or to some mixture of the two sources. From historical data, representative samples of ground-water and surface-water chemistry were selected for modeling under a range of environmental conditions anticipated to be present in the distribution system. Mineral phases calculated to have the potential to precipitate from ground water were compared with the compositions of precipitate samples collected from the current water distribution system and with mineral phases calculated to have the potential to precipitate from surface water and ground-water/surface-water mixtures. Several minerals that were calculated to have the potential to precipitate from ground water in the current distribution system were identified in precipitate samples from pipes, reservoirs, and water heaters. These minerals were the calcium carbonates aragonite and calcite, and the iron oxides/hydroxides goethite, hematite, and lepidocrocite. Several other minerals that were indicated by modeling to have the potential to precipitate were not found in precipitate samples. For most of these minerals, either the kinetics of formation were known to be unfavorable under conditions present in the distribution system or the minerals typically are not formed through direct precipitation from aqueous solutions. The minerals with potential to precipitate as simulated for surface-water samples and ground-water/surface-water mixtures were quite similar to the minerals with potential to precipitate from ground-water samples. Based on the modeling results along with kinetic considerations, minerals that appear most likely to either dissolve or newly precipitate when surface water or ground-water/surface-water mixtures are delivered through the Authority's current distribution system are carbonates (particularly aragonite and calcite). Other types of minerals having the potential to dissolve or newly precipitate under conditions present throughout most of the distribution system include a form of silica, an aluminum hyroxide (gibbsite or diaspore), or the Fe-containing mineral Fe3(OH)8. Dissolution of most of these minerals (except perhaps the Fe-containing minerals) is not likely to substantially affect trace-element concentrations or aesthetic characteristics of delivered water, except perhaps hardness. Precipitation of these minerals would probably be of concern only if the quantities of material involved were large enough to clog pipes or fixtures. The mineral Fe3(OH)8 was not found in the current distribution system. Some Fe-containing minerals that were identified in the distribution system were associated with relatively high contents of selected elements, including As, Cr, Cu, Mn, Pb, and Zn. However, these Fe-containing minerals were not identified as minerals likely to dissolve when the source of water was changed from ground water to surface water or a ground-water/surface-water mixture. Based on the modeled potential for calcite precipitation and additional calculations of corrosion indices ground water, surface water, and ground-water/surface-water mixtures are not likely to differ greatly in corrosion potential. In particular, surface water and ground-water/surface-water mixtures do not appear likely to dissolve large quantities of existing calcite and expose metal surfaces in the distribution system to substantially increased corrosion. Instead, modeling calculations indicate that somewhat larger masses of material would tend to precipitate from surface water or ground-water/surface-water mixtures compared to ground water alone.

Kinetic stabilization of Bacillus licheniformis alpha-amylase through introduction of hydrophobic residues at the surface.

PubMed

Machius, Mischa; Declerck, Nathalie; Huber, Robert; Wiegand, Georg

2003-03-28

It is generally assumed that in proteins hydrophobic residues are not favorable at solvent-exposed sites, and that amino acid substitutions on the surface have little effect on protein thermostability. Contrary to these assumptions, we have identified hyperthermostable variants of Bacillus licheniformis alpha-amylase (BLA) that result from the incorporation of hydrophobic residues at the surface. Under highly destabilizing conditions, a variant combining five stabilizing mutations unfolds 32 times more slowly and at a temperature 13 degrees C higher than the wild-type. Crystal structure analysis at 1.7 A resolution suggests that stabilization is achieved through (a) extension of the concept of increased hydrophobic packing, usually applied to cavities, to surface indentations, (b) introduction of favorable aromatic-aromatic interactions on the surface, (c) specific stabilization of intrinsic metal binding sites, and (d) stabilization of a beta-sheet by introducing a residue with high beta-sheet forming propensity. All mutated residues are involved in forming complex, cooperative interaction networks that extend from the interior of the protein to its surface and which may therefore constitute "weak points" where BLA unfolding is initiated. This might explain the unexpectedly large effect induced by some of the substitutions on the kinetic stability of BLA. Our study shows that substantial protein stabilization can be achieved by stabilizing surface positions that participate in underlying cooperatively formed substructures. At such positions, even the apparently thermodynamically unfavorable introduction of hydrophobic residues should be explored.

A framework for modeling connections between hydraulics, water surface roughness, and surface reflectance in open channel flows

USGS Publications Warehouse

Legleiter, Carl; Mobley, Curtis D.; Overstreet, Brandon

2017-01-01

This paper introduces a framework for examining connections between the flow field, the texture of the air-water interface, and the reflectance of the water surface and thus evaluating the potential to infer hydraulic information from remotely sensed observations of surface reflectance. We used a spatial correlation model describing water surface topography to illustrate the application of our framework. Nondimensional relations between model parameters and flow intensity were established based on a prior flume study. Expressing the model in the spatial frequency domain allowed us to use an efficient Fourier transform-based algorithm for simulating water surfaces. Realizations for both flume and field settings had water surface slope distributions positively correlated with velocity and water surface roughness. However, most surface facets were gently sloped and thus unlikely to yield strong specular reflections; the model exaggerated the extent of water surface features, leading to underestimation of facet slopes. A ray tracing algorithm indicated that reflectance was greatest when solar and view zenith angles were equal and the sensor scanned toward the Sun to capture specular reflections of the solar beam. Reflected energy was concentrated in a small portion of the sky, but rougher water surfaces reflected rays into a broader range of directions. Our framework facilitates flight planning to avoid surface-reflected radiance while mapping other river attributes, or to maximize this component to exploit relationships between hydraulics and surface reflectance. This initial analysis also highlighted the need for improved models of water surface topography in natural rivers.

Escape jumping by three age-classes of water striders from smooth, wavy and bubbling water surfaces.

PubMed

Ortega-Jimenez, Victor Manuel; von Rabenau, Lisa; Dudley, Robert

2017-08-01

Surface roughness is a ubiquitous phenomenon in both oceanic and terrestrial waters. For insects that live at the air-water interface, such as water striders, non-linear and multi-scale perturbations produce dynamic surface deformations which may impair locomotion. We studied escape jumps of adults, juveniles and first-instar larvae of the water strider Aquarius remigis on smooth, wave-dominated and bubble-dominated water surfaces. Effects of substrate on takeoff jumps were substantial, with significant reductions in takeoff angles, peak translational speeds, attained heights and power expenditure on more perturbed water surfaces. Age effects were similarly pronounced, with the first-instar larvae experiencing the greatest degradation in performance; age-by-treatment effects were also significant for many kinematic variables. Although commonplace in nature, perturbed water surfaces thus have significant and age-dependent effects on water strider locomotion, and on behavior more generally of surface-dwelling insects. © 2017. Published by The Company of Biologists Ltd.

Village-level supply reliability of surface water irrigation in rural China: effects of climate change

NASA Astrophysics Data System (ADS)

Li, Yanrong; Wang, Jinxia

2018-06-01

Surface water, as the largest part of water resources, plays an important role on China's agricultural production and food security. And surface water is vulnerable to climate change. This paper aims to examine the status of the supply reliability of surface water irrigation, and discusses how it is affected by climate change in rural China. The field data we used in this study was collected from a nine-province field survey during 2012 and 2013. Climate data are offered by China's National Meteorological Information Center which contains temperature and precipitation in the past 30 years. A Tobit model (or censored regression model) was used to estimate the influence of climate change on supply reliability of surface water irrigation. Descriptive results showed that, surface water supply reliability was 74 % in the past 3 years. Econometric results revealed that climate variables significantly influenced the supply reliability of surface water irrigation. Specifically, temperature is negatively related with the supply reliability of surface water irrigation; but precipitation positively influences the supply reliability of surface water irrigation. Besides, climate influence differs by seasons. In a word, this paper improves our understanding of the impact of climate change on agriculture irrigation and water supply reliability in the micro scale, and provides a scientific basis for relevant policy making.

A deformable surface model for real-time water drop animation.

PubMed

Zhang, Yizhong; Wang, Huamin; Wang, Shuai; Tong, Yiying; Zhou, Kun

2012-08-01

A water drop behaves differently from a large water body because of its strong viscosity and surface tension under the small scale. Surface tension causes the motion of a water drop to be largely determined by its boundary surface. Meanwhile, viscosity makes the interior of a water drop less relevant to its motion, as the smooth velocity field can be well approximated by an interpolation of the velocity on the boundary. Consequently, we propose a fast deformable surface model to realistically animate water drops and their flowing behaviors on solid surfaces. Our system efficiently simulates water drop motions in a Lagrangian fashion, by reducing 3D fluid dynamics over the whole liquid volume to a deformable surface model. In each time step, the model uses an implicit mean curvature flow operator to produce surface tension effects, a contact angle operator to change droplet shapes on solid surfaces, and a set of mesh connectivity updates to handle topological changes and improve mesh quality over time. Our numerical experiments demonstrate a variety of physically plausible water drop phenomena at a real-time rate, including capillary waves when water drops collide, pinch-off of water jets, and droplets flowing over solid materials. The whole system performs orders-of-magnitude faster than existing simulation approaches that generate comparable water drop effects.

Water at protein surfaces studied with femtosecond nonlinear spectroscopy

NASA Astrophysics Data System (ADS)

Bakker, Huib J.

We report on an investigation of the structure and dynamics of water molecules near protein surfaces with femtosecond nonlinear spectroscopic techniques. We measured the reorientation dynamics of water molecules near the surface of several globular protein surfaces, using polarization-resolved femtosecond infrared spectroscopy. We found that water molecules near the protein surface have a much slower reorientation than water molecules in bulk liquid water. The number of slow water molecules scales scales with the size of the hydrophobic surface of the protein. When we denature the proteins by adding an increasing amount of urea to the protein solution, we observe that the water-exposed surface increases by 50% before the secondary structure of the proteins changes. This finding indicates that protein unfolding starts with the protein structure becoming less tight, thereby allowing water to enter. With surface vibrational sum frequency generation (VSFG) spectroscopy, we studied the structure of water at the surface of antifreeze protein III. The measured VSFG spectra showed the presence of ice-like water layers at the ice-binding site of the protein in aqueous solution, at temperatures well above the freezing point. This ordered ice-like hydration layers at the protein surface likely plays an important role in the specific recognition and binding of anti-freeze protein III to nascent ice crystallites, and thus in its anti-freeze mechanism. This research is supported by the ''Nederlandse organisatie voor Wetenschappelijk Onderzoek (NWO).

A Comparative Study of the Effect of Web-Based versus In-Class Textbook Ethics Instruction on Accounting Students' Propensity to Whistle-Blow

ERIC Educational Resources Information Center

McManus, Lisa; Subramaniam, Nava; James, Wendy

2012-01-01

The authors examined whether accounting students' propensity to whistle-blow differed between those instructed through a web-based teaching module and those exposed to a traditional in-class textbook-focused approach. A total of 156 students from a second-year financial accounting course participated in the study. Ninety students utilized the…

Cannabis Use, Beliefs about "Hard Drugs" and "Soft Drugs", and the Ineffectiveness of Anti-Drug Interventions in French High-Schools

ERIC Educational Resources Information Center

Peretti-Watel, Patrick

2005-01-01

Objective: To study drug-related beliefs among adolescents, and specifically their propensity to distinguish "soft drugs" from "hard drugs"; to investigate factors associated with such a propensity as well as its relationship with cannabis use. Design & setting: A cross-sectional self-administered survey conducted among a random sample of 5,812…

The Effect of Marriage on Weight Gain and Propensity to become Obese in the African American Community

ERIC Educational Resources Information Center

Shafer, Emily Fitzgibbons

2010-01-01

Does marriage have a causal impact on weight and the likelihood of becoming obese? Marriage is thought to have a protective influence on both men's and women's health, although via different mechanisms. Evidence in regard to marriage affecting body mass index (BMI) and the propensity to become obese, however, is mixed and often based on limited…

His Biceps become Him: A Test of Objectification Theory's Application to Drive for Muscularity and Propensity for Steroid Use in College Men

ERIC Educational Resources Information Center

Parent, Mike C.; Moradi, Bonnie

2011-01-01

Men's body image problems may manifest as an unhealthy drive for muscularity and propensity to use anabolic-androgenic steroids (AAS). Aspects of objectification theory were integrated with literature on men's drive for muscularity and AAS use to identify correlates of these problems. The resultant model was tested with path analyses of data from…

High accuracy prediction of beta-turns and their types using propensities and multiple alignments.

PubMed

Fuchs, Patrick F J; Alix, Alain J P

2005-06-01

We have developed a method that predicts both the presence and the type of beta-turns, using a straightforward approach based on propensities and multiple alignments. The propensities were calculated classically, but the way to use them for prediction was completely new: starting from a tetrapeptide sequence on which one wants to evaluate the presence of a beta-turn, the propensity for a given residue is modified by taking into account all the residues present in the multiple alignment at this position. The evaluation of a score is then done by weighting these propensities by the use of Position-specific score matrices generated by PSI-BLAST. The introduction of secondary structure information predicted by PSIPRED or SSPRO2 as well as taking into account the flanking residues around the tetrapeptide improved the accuracy greatly. This latter evaluated on a database of 426 reference proteins (previously used on other studies) by a sevenfold crossvalidation gave very good results with a Matthews Correlation Coefficient (MCC) of 0.42 and an overall prediction accuracy of 74.8%; this places our method among the best ones. A jackknife test was also done, which gave results within the same range. This shows that it is possible to reach neural networks accuracy with considerably less computional cost and complexity. Furthermore, propensities remain excellent descriptors of amino acid tendencies to belong to beta-turns, which can be useful for peptide or protein engineering and design. For beta-turn type prediction, we reached the best accuracy ever published in terms of MCC (except for the irregular type IV) in the range of 0.25-0.30 for types I, II, and I' and 0.13-0.15 for types VIII, II', and IV. To our knowledge, our method is the only one available on the Web that predicts types I' and II'. The accuracy evaluated on two larger databases of 547 and 823 proteins was not improved significantly. All of this was implemented into a Web server called COUDES (French acronym for: Chercher Ou Une Deviation Existe Surement), which is available at the following URL: http://bioserv.rpbs.jussieu.fr/Coudes/index.html within the new bioinformatics platform RPBS.

Ulinastatin administration is associated with a lower incidence of acute kidney injury after cardiac surgery: a propensity score matched study.

PubMed

Wan, Xin; Xie, Xiangcheng; Gendoo, Yasser; Chen, Xin; Ji, Xiaobing; Cao, Changchun

2016-02-17

Systemic inflammation is involved in the development of acute kidney injury (AKI) after cardiac surgery with cardiopulmonary bypass (CPB). Ulinastatin, a urinary trypsin inhibitor (UTI), possesses a variety of anti-inflammatory effects. Therefore, we hypothesized that the administration of ulinastatin would reduce the occurrence of AKI in patients undergoing cardiac surgery with CPB. A retrospective propensity score matched analysis was used to evaluate the effect of ulinastatin on the development of AKI in patients undergoing first documented cardiac surgery with CPB between January 2008 and December 2012 in our hospital. Multiple logistic regression models were also employed to identify the association between UTI administration and development of AKI. A total of 2072 patients who underwent cardiac surgery with CPB met the inclusion criteria. Before propensity score matching, variables such as age, baseline creatinine, CPB duration, red blood cells transfused, and hematocrit were statistically different between the ulinastatin (UTI) group and the control group. On the basis of propensity scores, 409 UTI patients were successfully matched to the 409 patients from among those 1663 patients without UTI administration. After propensity score matching, no statistically significant differences in the baseline characteristics were found between the UTI group and the control group. The propensity score matched cohort analysis revealed that AKI and the need for renal replacement therapy occurred more frequently in the control group than in the UTI group (40.83% vs. 30.32%, P = 0.002; 2.44% vs. 0.49%, P = 0.02, respectively). However, there were no significant differences in mortality, length of intensive care unit stay, and length of hospital stay between the UTI group and the control group. Using multivariate logistic regression analysis, we found ulinastatin played a protective role in the development of AKI after cardiac surgery (odds ratio 0.71, 95% confidence interval 0.56-0.90, P = 0.005). This study shows that ulinastatin was associated with a lower incidence of AKI after cardiac surgery, suggesting that the administration of ulinastatin may be favorable for those patients undergoing cardiac surgery with CPB.

Effect of a wildlife conservation camp experience in China on student knowledge of animals, care, propensity for environmental stewardship, and compassionate behavior toward animals

NASA Astrophysics Data System (ADS)

Bexell, Sarah M.

The goal of conservation education is positive behavior change toward animals and the environment. This study was conducted to determine whether participation in a wildlife conservation education camp was effective in positively changing 8-12 year old students': (a) knowledge of animals, (b) care about animals, (c) propensity for environmental and wildlife stewardship, and (d) compassionate behavior toward animals. During the summer of 2005, 2 five-day camps were conducted at 2 zoological institutions in Chengdu, China. The camp curriculum was influenced by theory and research on the following: conservation psychology, social learning theory, empathy and moral development theory, socio-biological theory, constructivist theory, and conservation science. Camp activities were sensitive to Chinese culture and included Chinese conservation issues. Activities were designed to help children form bonds with animals and care enough about them to positively change their behavior toward animals and the environment. This mixed methods study triangulated quantitative and qualitative data from six sources to answer the following: (1) Did camp increase student knowledge of animals? (2) Did camp increase student caring about animals? (3) Did camp increase student propensity for environmental and wildlife stewardship? (4) Did camp affect student compassionate behavior toward animals? A conservation stewards survey revealed significant increases on pre-post, self-report of knowledge, care, and propensity. Pre-post, rubric-scored responses to human-animal interaction vignettes indicated a significant increase in knowledge, and stable scores on care and propensity. Qualitative data from student journals, vignettes, and end-of-camp questionnaires demonstrated knowledge, caring, and propensity, and revealed the emergent theme empathy. To address question 4, instructors tallied campers' behavior toward animals using a student behavior ethogram. Occurrence of positive behaviors was inconsistent, but negative behaviors decreased, indicating campers were more conscious of behaviors to avoid. Field notes helped determine that camps were implemented as planned, therefore not interfering with goals of the camp. This study contributes to an emerging and critical knowledge base of effective strategies to promote conservation behavior.

Acute Exacerbation of Sleep Apnea by Hyperoxia Impairs Cognitive Flexibility in Brown-Norway Rats

PubMed Central

Topchiy, Irina; Amodeo, Dionisio A.; Ragozzino, Michael E.; Waxman, Jonathan; Radulovacki, Miodrag; Carley, David W.

2014-01-01

Study Objectives: To determine whether learning deficits occur during acute exacerbation of spontaneous sleep related breathing disorder (SRBD) in rats with high (Brown Norway; BN) and low (Zucker Lean; ZL) apnea propensity. Design: Spatial acquisition (3 days) and reversal learning (3 days) in the Morris water maze (MWM) with polysomnography (12:00–08:00): (1) with acute SRBD exacerbation (by 20-h hyperoxia immediately preceding reversal learning) or (2) without SRBD exacerbation (room air throughout). Setting: Randomized, placebo-controlled, repeated-measures design. Participants: 14 BN rats; 16 ZL rats. Interventions: 20-h hyperoxia. Measurements and Results: Apneas were detected as cessation of respiration ≥ 2 sec. Swim latency in MWM, apnea indices (AI; apneas/hour of sleep) and percentages of recording time for nonrapid eye movement (NREM), rapid eye movement (REM), and total sleep were assessed. Baseline AI in BN rats was more than double that of ZL rats (22.46 ± 2.27 versus 10.7 ± 0.9, P = 0.005). Hyperoxia increased AI in both BN (34.3 ± 7.4 versus 22.46 ± 2.27) and ZL rats (15.4 ± 2.7 versus 10.7 ± 0.9) without changes in sleep stage percentages. Control (room air) BN and ZL rats exhibited equivalent acquisition and reversal learning. Acute exacerbation of AI by hyperoxia produced a reversal learning performance deficit in BN but not ZL rats. In addition, the percentage of REM sleep and REM apnea index in BN rats during hyperoxia negatively correlated with reversal learning performance. Conclusions: Acute exacerbation of sleep related breathing disorder by hyperoxia impairs reversal learning in a rat strain with high apnea propensity, but not a strain with a low apnea propensity. This suggests a non-linear threshold effect may contribute to the relationships between sleep apnea and cognitive dysfunctions, but strain-specific differences also may be important. Citation: Topchiy I, Amodeo DA, Ragozzino ME, Waxman J, Radulovacki M, Carley DW. Acute exacerbation of sleep apnea by hyperoxia impairs cognitive flexibility in brown-norway rats. SLEEP 2014;37(11):1851-1861. PMID:25364080

Monitoring monthly surface water dynamics of Dongting Lake using Sentinel-1 data at 10 m.

PubMed

Xing, Liwei; Tang, Xinming; Wang, Huabin; Fan, Wenfeng; Wang, Guanghui

2018-01-01

High temporal resolution water distribution maps are essential for surface water monitoring because surface water exhibits significant inner-annual variation. Therefore, high-frequency remote sensing data are needed for surface water mapping. Dongting Lake, the second-largest freshwater lake in China, is famous for the seasonal fluctuations of its inundation extents in the middle reaches of the Yangtze River. It is also greatly affected by the Three Gorges Project. In this study, we used Sentinel-1 data to generate surface water maps of Dongting Lake at 10 m resolution. First, we generated the Sentinel-1 time series backscattering coefficient for VH and VV polarizations at 10 m resolution by using a monthly composition method. Second, we generated the thresholds for mapping surface water at 10 m resolution with monthly frequencies using Sentinel-1 data. Then, we derived the monthly surface water distribution product of Dongting Lake in 2016, and finally, we analyzed the inner-annual surface water dynamics. The results showed that: (1) The thresholds were -21.56 and -15.82 dB for the backscattering coefficients for VH and VV, respectively, and the overall accuracy and Kappa coefficients were above 95.50% and 0.90, respectively, for the VH backscattering coefficient, and above 94.50% and 0.88, respectively, for the VV backscattering coefficient. The VV backscattering coefficient achieved lower accuracy due to the effect of the wind causing roughness on the surface of the water. (2) The maximum and minimum areas of surface water were 2040.33 km 2 in July, and 738.89 km 2 in December. The surface water area of Dongting Lake varied most significantly in April and August. The permanent water acreage in 2016 was 556.35 km 2 , accounting for 19.65% of the total area of Dongting Lake, and the acreage of seasonal water was 1525.21 km 2 . This study proposed a method to automatically generate monthly surface water at 10 m resolution, which may contribute to monitoring surface water in a timely manner.

The Influence of Climate Change on Irrigated Water Demands and Surface Water Availability of the Yellow River Basin

NASA Astrophysics Data System (ADS)

Troy, T. J.; Zhang, J.

2017-12-01

Balancing irrigated water demands and surface water availability is critical for sustainable water resources management. In China, irrigation is the largest water user, and there is concern that irrigated water demands will be affected by climate change. If the relationship between climate change, irrigated water demands and surface water availability is quantified, then effective measures can be developed to maintain food production while ensuring water sustainability. This research focuses on the Yellow River, the second longest in China, and analyzes the impact of historical and projected climate change on agricultural water demands and surface water availability. Corn and wheat are selected as representative crops to estimate the effect of temperature and precipitin changes on irrigated water demands. The VIC model is used to simulate daily streamflow throughout the Yellow River, providing estimates of surface water availability. Overall, results indicate the irrigated water need and surface water availability are impacted by climate change, with spatially varying impacts depending on spatial patterns of climate trends and river network position. This research provides insight into water security in the Yellow River basin, indicating where water efficiency measures are needed and where they are not.

A Simplified Model of Local Structure in Aqueous Proline Amino Acid Revealed by First-Principles Molecular Dynamics Simulations

PubMed Central

Troitzsch, Raphael Z.; Tulip, Paul R.; Crain, Jason; Martyna, Glenn J.

2008-01-01

Aqueous proline solutions are deceptively simple as they can take on complex roles such as protein chaperones, cryoprotectants, and hydrotropic agents in biological processes. Here, a molecular level picture of proline/water mixtures is developed. Car-Parrinello ab initio molecular dynamics (CPAIMD) simulations of aqueous proline amino acid at the B-LYP level of theory, performed using IBM's Blue Gene/L supercomputer and massively parallel software, reveal hydrogen-bonding propensities that are at odds with the predictions of the CHARMM22 empirical force field but are in better agreement with results of recent neutron diffraction experiments. In general, the CPAIMD (B-LYP) simulations predict a simplified structural model of proline/water mixtures consisting of fewer distinct local motifs. Comparisons of simulation results to experiment are made by direct evaluation of the neutron static structure factor S(Q) from CPAIMD (B-LYP) trajectories as well as to the results of the empirical potential structure refinement reverse Monte Carlo procedure applied to the neutron data. PMID:18790850

A simplified model of local structure in aqueous proline amino acid revealed by first-principles molecular dynamics simulations.

PubMed

Troitzsch, Raphael Z; Tulip, Paul R; Crain, Jason; Martyna, Glenn J

2008-12-01

Aqueous proline solutions are deceptively simple as they can take on complex roles such as protein chaperones, cryoprotectants, and hydrotropic agents in biological processes. Here, a molecular level picture of proline/water mixtures is developed. Car-Parrinello ab initio molecular dynamics (CPAIMD) simulations of aqueous proline amino acid at the B-LYP level of theory, performed using IBM's Blue Gene/L supercomputer and massively parallel software, reveal hydrogen-bonding propensities that are at odds with the predictions of the CHARMM22 empirical force field but are in better agreement with results of recent neutron diffraction experiments. In general, the CPAIMD (B-LYP) simulations predict a simplified structural model of proline/water mixtures consisting of fewer distinct local motifs. Comparisons of simulation results to experiment are made by direct evaluation of the neutron static structure factor S(Q) from CPAIMD (B-LYP) trajectories as well as to the results of the empirical potential structure refinement reverse Monte Carlo procedure applied to the neutron data.

Occurrence and distribution of pesticides and volatile organic compounds in ground water and surface water in Central Arizona Basins, 1996-98, and their relation to land use

USGS Publications Warehouse

Gellenbeck, Dorinda J.; Anning, David W.

2002-01-01

Samples of ground water and surface water from the Sierra Vista subbasin, the Upper Santa Cruz Basin, and the West Salt River Valley were collected and analyzed to determine the occurrence and distribution of pesticides and volatile organic compounds in central Arizona. The study was done during 1996-98 within the Central Arizona Basins study unit of the National Water-Quality Assessment program. This study included 121 wells and 4 surface-water sites in the 3 basins and the analyses of samples from 4 sites along the Santa Cruz River that were part of a separate study. Samples were collected from 121 wells and 3 surface-water sites for pesticide analyses, and samples were collected from 109 wells and 3 surface-water sites for volatile organic compound analyses. Certain pesticides detected in ground water and surface water can be related specifically to agricultural or urban uses; others can be related to multiple land uses. Effects from historical agriculture are made evident by detections of DDE in ground-water and surface-water samples collected in the West Salt River Valley and detections of atrazine and deethylatrazine in the ground water in the Upper Santa Cruz Basin. Effects from present agriculture are evident in the seasonal variability in concentrations of pre-emergent pesticides in surface-water samples from the West Salt River Valley. Several detections of DDE and dieldrin in surface water were higher than established water-quality limits. Effects of urban land use are made evident by detections of volatile organic compounds in ground water and surface water from the West Salt River Valley. Detections of volatile organic compounds in surface water from the Santa Cruz River near Nogales, Arizona, also are indications of the effects of urban land use. One detection of tetrachloroethene in ground water was higher than established water-quality limits. Water reuse is an important conservation technique in the Southwest; however, the reuse of water provides a transport mechanism for pesticides and volatile organic compounds to reach areas that are not normally affected by manmade compounds from specific land-use activities. The most complex mixture of pesticides and volatile organic compounds is in the West Salt River Valley and is the result of water-management practices and the combination of land uses in this basin throughout history.

Calcium carbonate nucleation in an alkaline lake surface water, Pyramid Lake, Nevada, USA

USGS Publications Warehouse

Reddy, Michael M.; Hoch, Anthony

2012-01-01

Calcium concentration and calcite supersaturation (Ω) needed for calcium carbonate nucleation and crystal growth in Pyramid Lake (PL) surface water were determined during August of 1997, 2000, and 2001. PL surface water has Ω values of 10-16. Notwithstanding high Ω, calcium carbonate growth did not occur on aragonite single crystals suspended PL surface water for several months. However, calcium solution addition to PL surface-water samples caused reproducible calcium carbonate mineral nucleation and crystal growth. Mean PL surface-water calcium concentration at nucleation was 2.33 mM (n = 10), a value about nine times higher than the ambient PL surface-water calcium concentration (0.26 mM); mean Ω at nucleation (109 with a standard deviation of 8) is about eight times the PL surface-water Ω. Calcium concentration and Ω regulated the calcium carbonate formation in PL nucleation experiments and surface water. Unfiltered samples nucleated at lower Ω than filtered samples. Calcium concentration and Ω at nucleation for experiments in the presence of added particles were within one standard deviation of the mean for all samples. Calcium carbonate formation rates followed a simple rate expression of the form, rate (mM/min) = A (Ω) + B. The best fit rate equation "Rate (Δ mM/Δ min) = -0.0026 Ω + 0.0175 (r = 0.904, n = 10)" was statistically significant at greater than the 0.01 confidence level and gives, after rearrangement, Ω at zero rate of 6.7. Nucleation in PL surface water and morphology of calcium carbonate particles formed in PL nucleation experiments and in PL surface-water samples suggest crystal growth inhibition by multiple substances present in PL surface water mediates PL calcium carbonate formation, but there is insufficient information to determine the chemical nature of all inhibitors.

Calcium Carbonate Nucleation in an Alkaline Lake Surface Water, Pyramid Lake, Nevada, USA

USGS Publications Warehouse

Reddy, M.M.; Hoch, A.

2012-01-01

Calcium concentration and calcite supersaturation (??) needed for calcium carbonate nucleation and crystal growth in Pyramid Lake (PL) surface water were determined during August of 1997, 2000, and 2001. PL surface water has ?? values of 10-16. Notwithstanding high ??, calcium carbonate growth did not occur on aragonite single crystals suspended PL surface water for several months. However, calcium solution addition to PL surface-water samples caused reproducible calcium carbonate mineral nucleation and crystal growth. Mean PL surface-water calcium concentration at nucleation was 2.33 mM (n = 10), a value about nine times higher than the ambient PL surface-water calcium concentration (0.26 mM); mean ?? at nucleation (109 with a standard deviation of 8) is about eight times the PL surface-water ??. Calcium concentration and ?? regulated the calcium carbonate formation in PL nucleation experiments and surface water. Unfiltered samples nucleated at lower ?? than filtered samples. Calcium concentration and ?? at nucleation for experiments in the presence of added particles were within one standard deviation of the mean for all samples. Calcium carbonate formation rates followed a simple rate expression of the form, rate (mM/min) = A (??) + B. The best fit rate equation "Rate (?? mM/?? min) = -0.0026 ?? + 0.0175 (r = 0.904, n = 10)" was statistically significant at greater than the 0.01 confidence level and gives, after rearrangement, ?? at zero rate of 6.7. Nucleation in PL surface water and morphology of calcium carbonate particles formed in PL nucleation experiments and in PL surface-water samples suggest crystal growth inhibition by multiple substances present in PL surface water mediates PL calcium carbonate formation, but there is insufficient information to determine the chemical nature of all inhibitors. ?? 2011 U.S. Government.

Evaluation of automated urban surface water extraction from Sentinel-2A imagery using different water indices

NASA Astrophysics Data System (ADS)

Yang, Xiucheng; Chen, Li

2017-04-01

Urban surface water is characterized by complex surface continents and small size of water bodies, and the mapping of urban surface water is currently a challenging task. The moderate-resolution remote sensing satellites provide effective ways of monitoring surface water. This study conducts an exploratory evaluation on the performance of the newly available Sentinel-2A multispectral instrument (MSI) imagery for detecting urban surface water. An automatic framework that integrates pixel-level threshold adjustment and object-oriented segmentation is proposed. Based on the automated workflow, different combinations of visible, near infrared, and short-wave infrared bands in Sentinel-2 image via different water indices are first compared. Results show that object-level modified normalized difference water index (MNDWI with band 11) and automated water extraction index are feasible in urban surface water mapping for Sentinel-2 MSI imagery. Moreover, comparative results are obtained utilizing optimal MNDWI from Sentinel-2 and Landsat 8 images, respectively. Consequently, Sentinel-2 MSI achieves the kappa coefficient of 0.92, compared with that of 0.83 from Landsat 8 operational land imager.

Atomic decomposition of the protein solvation free energy and its application to amyloid-beta protein in water

NASA Astrophysics Data System (ADS)

Chong, Song-Ho; Ham, Sihyun

2011-07-01

We report the development of an atomic decomposition method of the protein solvation free energy in water, which ascribes global change in the solvation free energy to local changes in protein conformation as well as in hydration structure. So far, empirical decomposition analyses based on simple continuum solvation models have prevailed in the study of protein-protein interactions, protein-ligand interactions, as well as in developing scoring functions for computer-aided drug design. However, the use of continuum solvation model suffers serious drawbacks since it yields the protein free energy landscape which is quite different from that of the explicit solvent model and since it does not properly account for the non-polar hydrophobic effects which play a crucial role in biological processes in water. Herein, we develop an exact and general decomposition method of the solvation free energy that overcomes these hindrances. We then apply this method to elucidate the molecular origin for the solvation free energy change upon the conformational transitions of 42-residue amyloid-beta protein (Aβ42) in water, whose aggregation has been implicated as a primary cause of Alzheimer's disease. We address why Aβ42 protein exhibits a great propensity to aggregate when transferred from organic phase to aqueous phase.

Relationship between performance deterioration of a polyamide reverse osmosis membrane used in a seawater desalination plant and changes in its physicochemical properties.

PubMed

Suzuki, Tasuma; Tanaka, Ryohei; Tahara, Marina; Isamu, Yuya; Niinae, Masakazu; Lin, Lin; Wang, Jingbo; Luh, Jeanne; Coronell, Orlando

2016-09-01

While it is known that the performance of reverse osmosis membranes is dependent on their physicochemical properties, the existing literature studying membranes used in treatment facilities generally focuses on foulant layers or performance changes due to fouling, not on the performance and physicochemical changes that occur to the membranes themselves. In this study, the performance and physicochemical properties of a polyamide reverse osmosis membrane used for three years in a seawater desalination plant were compared to those of a corresponding unused membrane. The relationship between performance changes during long-term use and changes in physicochemical properties was evaluated. The results showed that membrane performance deterioration (i.e., reduced water flux, reduced contaminant rejection, and increased fouling propensity) occurred as a result of membrane use in the desalination facility, and that the main physicochemical changes responsible for performance deterioration were reduction in PVA coating coverage and bromine uptake by polyamide. The latter was likely promoted by oxidant residual in the membrane feed water. Our findings indicate that the optimization of membrane materials and processes towards maximizing the stability of the PVA coating and ensuring complete removal of oxidants in feed waters would minimize membrane performance deterioration in water purification facilities. Copyright © 2016 Elsevier Ltd. All rights reserved.

Parameterization of the proline analogue Aze (azetidine-2-carboxylic acid) for molecular dynamics simulations and evaluation of its effect on homo-pentapeptide conformations.

PubMed

Bessonov, Kyrylo; Vassall, Kenrick A; Harauz, George

2013-02-01

We have parameterized and evaluated the proline homologue Aze (azetidine-2-carboxylic acid) for the gromos56a3 force-field for use in molecular dynamics simulations using GROMACS. Using bi-phasic cyclohexane/water simulation systems and homo-pentapeptides, we measured the Aze solute interaction potential energies, ability to hydrogen bond with water, and overall compaction, for comparison to Pro, Gly, and Lys. Compared to Pro, Aze has a slightly higher H-bonding potential, and stronger electrostatic but weaker non-electrostatic interactions with water. The 20-ns simulations revealed the preferential positioning of Aze and Pro at the interface of the water and cyclohexane layers, with Aze spending more time in the aqueous layer. We also demonstrated through simulations of the homo-pentapeptides that Aze has a greater propensity than Pro to undergo trans→cis peptide bond isomerization, which results in a severe 180° bend in the polypeptide chain. The results provide evidence for the hypothesis that the misincorporation of Aze within proline-rich regions of proteins could disrupt the formation of poly-proline type II structures and compromise events such as recognition and binding by SH3-domains. Copyright © 2012 Elsevier Inc. All rights reserved.

FU Orionis outbursts, preferential recondensation of water ice, and the formation of giant planets

NASA Astrophysics Data System (ADS)

Hubbard, Alexander

2017-02-01

Ices, including water ice, prefer to recondense on to preexisting nuclei rather than spontaneously forming grains from a cloud of vapour. Interestingly, different potential recondensation nuclei have very different propensities to actually nucleate water ice at the temperatures associated with freeze-out in protoplanetary discs. Therefore, if a region in a disc is warmed and then recooled, water vapour should not be expected to refreeze evenly on to all available grains. Instead, it will preferentially recondense on to the most favorable grains. When the recooling is slow enough, only the most favorable grains will nucleate ice, allowing them to recondense thick ice mantles. We quantify the conditions for preferential recondensation to rapidly create pebble-sized grains in protoplanetary discs and show that FU Orionis type outbursts have the appropriate cooling rates to drive pebble creation in a band about 5 au wide outside of the quiescent frost line from approximately Jupiter's orbit to Saturn's (about -10 au). Those pebbles could be of the appropriate size to proceed to planetesimal formation via the Streaming Instability, or to contribute to the growth of planetesimals through pebble accretion. We suggest that this phenomenon contributed to the formation of the gas giants in our own Solar system.

Selectivity in the inelastic rotational scattering of D2 and HD molecules from graphite: Similarities and differences respect to the H2 case

NASA Astrophysics Data System (ADS)

Rutigliano, Maria; Pirani, Fernando

2018-03-01

The inelastic scattering of D2 and HD molecules impinging on a graphite surface in well-defined initial roto-vibrational states has been studied by using the computational setup recently developed to characterize important selectivities in the molecular dynamics occurring at the gas-surface interface. In order to make an immediate comparison of determined elastic and inelastic scattering probabilities, we considered for D2 and HD molecules the same initial states, as well as the same collision energy range, previously selected for the investigation of H2 behaviour. The analysis of the back-scattered molecules shows that, while low-lying initial vibrational states are preserved, the medium-high initial ones give rise to final states covering the complete ladder of vibrational levels, although with different probability for the various cases investigated. Moreover, propensities in the formation of the final rotational states are found to depend strongly on the initial ones, on the collision energy, and on the isotopologue species.

Measuring the impact of Hurricane Katrina on access to a personal healthcare provider: the use of the National Survey of Children's Health for an external comparison group.

PubMed

Stehling-Ariza, Tasha; Park, Yoon Soo; Sury, Jonathan J; Abramson, David

2012-04-01

This paper examined the effect of Hurricane Katrina on children's access to personal healthcare providers and evaluated the use of propensity score methods to compare a nationally representative sample of children, as a proxy for an unexposed group, with a smaller exposed sample. 2007 data from the Gulf Coast Child and Family Health (G-CAFH) Study, a longitudinal cohort of households displaced or greatly impacted by Hurricane Katrina, were matched with 2007 National Survey of Children's Health (NSCH) data using propensity score techniques. Propensity scores were created using poverty level, household educational attainment, and race/ethnicity, with and without the addition of child age and gender. The outcome was defined as having a personal healthcare provider. Additional confounders (household structure, neighborhood safety, health and insurance status) were also examined. All covariates except gender differed significantly between the exposed (G-CAFH) and unexposed (NSCH) samples. Fewer G-CAFH children had a personal healthcare provider (65 %) compared to those from NSCH (90 %). Adjusting for all covariates, the propensity score analysis showed exposed children were 20 % less likely to have a personal healthcare provider compared to unexposed children in the US (OR = 0.80, 95 % CI 0.76, 0.84), whereas the logistic regression analysis estimated a stronger effect (OR = 0.28, 95 % CI 0.21, 0.39). Two years after Hurricane Katrina, children exposed to the storm had significantly lower odds of having a personal health care provider compared to unexposed children. Propensity score matching techniques may be useful for combining separate data samples when no clear unexposed group exists.

Decision-making in rectal surgery.

PubMed

MacDermid, E; Young, C J; Young, J; Solomon, M

2014-03-01

The decision to create a stoma after anterior resection has significant consequences. Decisions under uncertainty are made with a variety of cognitive tools, or heuristics. Past experience has been shown to be a powerful heuristic in other domains. Our aim was to identify whether the misfortune of recent anastomotic leakage or surgeon propensity to take everyday risks would affect their decision to defunction a range of anastomoses. Questionnaires were sent to members of the Colorectal Surgical Society of Australia and New Zealand. Participants were asked for demographic information, questions regarding risk-taking propensity, when their last anastomotic leakage occurred and whether they would defunction a range of hypothetical rectal anastomoses grouped according to height, American Society of Anesthesiologists grade and use of preoperative radiotherapy. Scores were derived for hypothetical patient likelihood of having a stoma created and individual surgeon propensity for stoma formation. Hazard regression analysis was used to assess demographic predictors of stoma formation. In total, 110 (75.3%) of 146 surveyed surgeons replied; 72 (65.5%) reported anastomotic leakage within the last 12 months. Surgeons' propensity for risk-taking was comparable (24.6 vs 27.53, 95% confidence interval, Mann-Whitney-U) to previously studied participants in economic models. Surgeon age (< 50 years) and lower propensity for risk-taking were demonstrated to be independent predictors of stoma formation on regression analysis. Although the decision to create a stoma after anterior resection may be made in the belief that its foundation derives from rational thought, it appears that other unrecognized operator factors such as age and risk-taking exert an effect. Colorectal Disease © 2013 The Association of Coloproctology of Great Britain and Ireland.

Evaluation of the Effects of Light Intensity and Time Interval After the Start of Scotophase on the Female Flight Propensity of Asian Gypsy Moth (Lepidoptera: Erebidae).

PubMed

Chen, Fang; Shi, Juan; Keena, Melody

2016-04-01

Asian gypsy moth, Lymantria dispar L. (Lepidoptera: Erebidae), females are capable of flight, but little is known about what causes the variation in flight propensity that has been observed. The female flight propensity and capability of Asian gypsy moth from seven geographic populations (three from China, two from Russia, one from Japan, and one from Korea) were compared under all combinations of three light intensities (0.05, 0.10, and 0.40 lux) and during three time intervals after the start of scotophase. A total of 567 females were flight tested. Female flight propensity, time to initiate walking, fanning, and flying, and duration of fanning differed significantly among geographic populations. Females were less likely to voluntarily fly during the 0-1-h time interval after the start of scotophase than during the later time intervals (1-2 and 2-3 h), suggesting that the light intensity cue has to occur at the correct time after the expected start of scotophase for flight initiation. Light intensity did not significantly affect the proportion of females that voluntarily flew, but did impact the timing of the walking and fanning preflight behaviors. The interaction between light intensity and time interval after the start of scotophase had a significant effect on the proportion of females that fanned. The proportion of females with sustained flight capability varied among the populations evaluated. These results may aid in determining the risk of Asian gypsy moth dispersal, but further work is needed to assess other factors that play a role in flight propensity. Published by Oxford University Press on behalf of Entomological Society of America 2016. This work is written by US Government employees and is in the public domain in the US.

Differential patterns of replacement and reactive fibrosis in pressure and volume overload are related to the propensity for ischaemia and involve resistin

PubMed Central

Chemaly, Elie R; Kang, Soojeong; Zhang, Shihong; McCollum, LaTronya; Chen, Jiqiu; Bénard, Ludovic; Purushothaman, K-Raman; Hajjar, Roger J; Lebeche, Djamel

2013-01-01

Pathological left ventricle (LV) hypertrophy (LVH) results in reactive and replacement fibrosis. Volume overload LVH (VOH) is less profibrotic than pressure overload LVH (POH). Studies attribute subendocardial fibrosis in POH to ischaemia, and reduced fibrosis in VOH to collagen degradation favouring dilatation. However, the mechanical origin of the relative lack of fibrosis in VOH is incompletely understood. We hypothesized that reduced ischaemia propensity in VOH compared to POH accounted for the reduced replacement fibrosis, along with reduced reactive fibrosis. Rats with POH (ascending aortic banding) evolved into either compensated-concentric POH (POH-CLVH) or dilated cardiomyopathy (POH-DCM); they were compared to VOH (aorta–caval fistula). We quantified LV fibrosis, structural and haemodynamic factors of ischaemia propensity, and the activation of profibrotic pathways. Fibrosis in POH-DCM was severe, subendocardial and subepicardial, in contrast with subendocardial fibrosis in POH-CLVH and nearly no fibrosis in VOH. The propensity for ischaemia was more important in POH versus VOH, explaining different patterns of replacement fibrosis. LV collagen synthesis and maturation, and matrix metalloproteinase-2 expression, were more important in POH. The angiotensin II-transforming growth-factor β axis was enhanced in POH, and connective tissue growth factor (CTGF) was overexpressed in all types of LVH. LV resistin expression was markedly elevated in POH, mildly elevated in VOH and independently reflected chronic ischaemic injury after myocardial infarction. In vitro, resistin is induced by angiotensin II and induces CTGF in cardiomyocytes. Based on these findings, we conclude that a reduced ischaemia propensity and attenuated upstream reactive fibrotic pathways account for the attenuated fibrosis in VOH versus POH. PMID:24018949