PDZ binding to the BAR domain of PICK1 is elucidated by coarse-grained molecular dynamics.

PubMed

He, Yi; Liwo, Adam; Weinstein, Harel; Scheraga, Harold A

2011-01-07

A key regulator of α-amino-3-hydroxy-5-methylisoxazole-4-propionic acid (AMPA) receptor traffic, PICK1 is known to interact with over 40 other proteins, including receptors, transporters and ionic channels, and to be active mostly as a homodimer. The current lack of a complete PICK1 structure determined at atomic resolution hinders the elucidation of its functional mechanisms. Here, we identify interactions between the component PDZ and BAR domains of PICK1 by calculating possible binding sites for the PDZ domain of PICK1 (PICK1-PDZ) to the homology-modeled, crescent-shaped dimer of the PICK1-BAR domain using multiplexed replica-exchange molecular dynamics (MREMD) and canonical molecular dynamics simulations with the coarse-grained UNRES force field. The MREMD results show that the preferred binding site for the single PDZ domain is the concave cavity of the BAR dimer. A second possible binding site is near the N-terminus of the BAR domain that is linked directly to the PDZ domain. Subsequent short canonical molecular dynamics simulations used to determine how the PICK1-PDZ domain moves to the preferred binding site on the BAR domain of PICK1 revealed that initial hydrophobic interactions drive the progress of the simulated binding. Thus, the concave face of the BAR dimer accommodates the PDZ domain first by weak hydrophobic interactions and then the PDZ domain slides to the center of the concave face, where more favorable hydrophobic interactions take over. Copyright © 2010 Elsevier Ltd. All rights reserved.

Ant distribution in relation to ground water in north Florida pine flatwoods.

PubMed

Tschinkel, Walter R; Murdock, Tyler; King, Joshua R; Kwapich, Christina

2012-01-01

Longleaf pine savannas are one of the most threatened ecosystems in the world, yet are understudied. Ants are a functionally important and diverse group of insects in these ecosystems. It is largely unknown how local patterns of species diversity and composition are determined through the interaction of this dominant animal group with abiotic features of longleaf pine ecosystems. Here we describe how an important abiotic variable, depth to water table, relates to ant species distributions at local scales. Pitfall trapping studies across habitat gradients in the Florida coastal plains longleaf pine flatwoods showed that the ant community changed with mild differences in habitat. In this undulating landscape, elevation differences were less than 2 m, and the depth to the water table ranged from < 20 cm to 1.2 m. The plant species composing the ground cover were zoned in response to depth to water, and shading by canopy trees increased over deeper water tables. Of the 27 ant species that were analyzed, depending on the statistical test, seven or eight were significantly more abundant over a deep water table, eight to ten over a shallow one, and nine to eleven were not significantly patterned with respect to depth to water. Ant species preferring sites with shallow groundwater also preferred the shadier parts of the sites, while those preferring sites with deeper groundwater preferred the sunnier parts of the sites. This suggests that one group of species prefers hot-dry conditions, and the other cooler-moist. Factor analysis and abundance-weighted mean site characteristics generally confirmed these results. These results show that ant communities in this region respond to subtle differences in habitat, but whether these differences arise from founding preferences, survival, competition, or some combination of these is not known.

SITEHOUND-web: a server for ligand binding site identification in protein structures.

PubMed

Hernandez, Marylens; Ghersi, Dario; Sanchez, Roberto

2009-07-01

SITEHOUND-web (http://sitehound.sanchezlab.org) is a binding-site identification server powered by the SITEHOUND program. Given a protein structure in PDB format SITEHOUND-web will identify regions of the protein characterized by favorable interactions with a probe molecule. These regions correspond to putative ligand binding sites. Depending on the probe used in the calculation, sites with preference for different ligands will be identified. Currently, a carbon probe for identification of binding sites for drug-like molecules, and a phosphate probe for phosphorylated ligands (ATP, phoshopeptides, etc.) have been implemented. SITEHOUND-web will display the results in HTML pages including an interactive 3D representation of the protein structure and the putative sites using the Jmol java applet. Various downloadable data files are also provided for offline data analysis.

A molecular dynamics simulation study of the association of 1,1";-binaphthyl-2,2";-diyl hydrogenphosphate enantiomers with a chiral molecular micelle

NASA Astrophysics Data System (ADS)

Morris, Kevin F.; Billiot, Eugene J.; Billiot, Fereshteh H.; Gladis, Ashley A.; Lipkowitz, Kenny B.; Southerland, William M.; Fang, Yayin

2014-08-01

Molecular dynamics (MD) simulations were used to investigate the binding of 1,1";-binaphthyl-2,2";-diyl hydrogenphosphate (BNP) enantiomers to the molecular micelle poly-(sodium undecyl-(L,L)-leucine-valine) (poly(SULV)). Poly(SULV) is used as a chiral selector in capillary electrophoresis separations. Four poly(SULV) binding pockets were identified and either (R)-BNP or (S)-BNP were docked into each pocket. MD simulations were then used to identify the preferred BNP binding site. Within the preferred site, both enantiomers formed hydrogen bonds with poly(SULV) and penetrated into the poly(SULV) core. Comparisons of BNP enantiomer binding to the preferred poly(SULV) pocket showed that (S)-BNP formed stronger hydrogen bonds, moved deeper into the binding site, and had a lower poly(SULV) binding free energy than the (R) enantiomer. Finally, MD simulation results were in agreement with capillary electrophoresis and NMR experiments. Each technique showed (S)-BNP interacted more strongly with poly(SULV) than (R)-BNP and that the site of chiral recognition was near the poly(SULV) leucine chiral center.

Interactive map communication: pilot study of the visual perceptions and preferences of public health practitioners.

PubMed

Koenig, A; Samarasundera, E; Cheng, T

2011-08-01

To conduct a pilot study into the comprehension and visualisation preferences of geographic information by public health practitioners (PHPs), particularly in the context of interactive, Internet-based atlases. Structured human-computer interaction interviews. Seven academia-based PHPs were interviewed as information service users based on a structured questionnaire to assess their understanding of geographic representations of morbidity data, and identify their visualisation preferences in a geographic information systems environment. Awareness of area-based deprivation indices and the Index of Multiple Deprivation 2007 health and disability domain was near-universal. However, novice users of disease maps had difficulties in interpreting data classifications, in understanding supplementary information in the form of box plots and histograms, and in making use of links between interactive tabular and cartographic information. Choices for colour plans when viewing maps showed little agreement between users, although pre-viewing comments showed preferences for red-blue diverging schema. PHPs new to geographic information would benefit from enhanced interpretive support documentation to meet their needs when using Internet-based, interactive public health atlases, which are rarely provided at such sites. Technical, software-related support alone is insufficient. Increased interaction between PHPs and mapmakers would be beneficial to maximise the potential of the current growth in interactive, electronic atlases, and improve geographic information support for public health decision-making and informing the wider public. Copyright © 2011 The Royal Society for Public Health. Published by Elsevier Ltd. All rights reserved.

The Arabidopsis class I TCP transcription factor AtTCP11 is a developmental regulator with distinct DNA-binding properties due to the presence of a threonine residue at position 15 of the TCP domain.

PubMed

Viola, Ivana L; Uberti Manassero, Nora G; Ripoll, Rodrigo; Gonzalez, Daniel H

2011-04-01

The TCP domain is a DNA-binding domain present in plant transcription factors that modulate different processes. In the present study, we show that Arabidopsis class I TCP proteins are able to interact with a dyad-symmetric sequence composed of two GTGGG half-sites. TCP20 establishes symmetric interactions with the 5' half of each strand, whereas TCP11 interacts mainly with the 3' half. SELEX (systematic evolution of ligands by exponential enrichment) experiments with TCP15 and TCP20 indicated that these proteins have similar, although not identical, DNA-binding preferences and are able to interact with non-palindromic binding sites of the type GTGGGNCCNN. TCP11 shows a different DNA-binding specificity, with a preference for the sequence GTGGGCCNNN. The distinct DNA-binding properties of TCP11 are due to the presence of a threonine residue at position 15 of the TCP domain, a position that is occupied by an arginine residue in most TCP proteins. TCP11 also forms heterodimers with TCP15 that have increased DNA-binding efficiency. The expression in plants of a repressor form of TCP11 demonstrated that this protein is a developmental regulator that influences the growth of leaves, stems and petioles, and pollen development. The results suggest that changes in DNA-binding preferences may be one of the mechanisms through which class I TCP proteins achieve functional specificity.

Conserved tyrosine 182 residue in hyperthermophilic esterase EstE1 plays a critical role in stabilizing the active site.

PubMed

Truongvan, Ngoc; Chung, Hye-Shin; Jang, Sei-Heon; Lee, ChangWoo

2016-03-01

An aromatic amino acid, Tyr or Trp, located in the esterase active site wall, is highly conserved, with hyperthermophilic esterases showing preference for Tyr and lower temperature esterases showing preference for Trp. In this study, we investigated the role of Tyr(182) in the active site wall of hyperthermophilic esterase EstE1. Mutation of Tyr to Phe or Ala had a moderate effect on EstE1 thermal stability. However, a small-to-large mutation such as Tyr to His or Trp had a devastating effect on thermal stability. All mutant EstE1 enzymes showed reduced catalytic rates and enhanced substrate affinities as compared with wild-type EstE1. Hydrogen bond formation involving Tyr(182) was unimportant for maintaining EstE1 thermal stability, as the EstE1 structure is already adapted to high temperatures via increased intramolecular interactions. However, removal of hydrogen bond from Tyr(182) significantly decreased EstE1 catalytic activity, suggesting its role in stabilization of the active site. These results suggest that Tyr is preferred over a similarly sized Phe residue or bulky His or Trp residue in the active site walls of hyperthermophilic esterases for stabilizing the active site and regulating catalytic activity at high temperatures.

Climate change has indirect effects on resource use and overlap among coexisting bird species with negative consequences for their reproductive success

USGS Publications Warehouse

Martin, Thomas E.; Auer, Sonya K.

2013-01-01

Climate change can modify ecological interactions, but whether it can have cascading effects throughout ecological networks of multiple interacting species remains poorly studied. Climate-driven alterations in the intensity of plant–herbivore interactions may have particularly profound effects on the larger community because plants provide habitat for a wide diversity of organisms. Here we show that changes in vegetation over the last 21 years, due to climate effects on plant–herbivore interactions, have consequences for songbird nest site overlap and breeding success. Browsing-induced reductions in the availability of preferred nesting sites for two of three ground nesting songbirds led to increasing overlap in nest site characteristics among all three bird species with increasingly negative consequences for reproductive success over the long term. These results demonstrate that changes in the vegetation community from effects of climate change on plant–herbivore interactions can cause subtle shifts in ecological interactions that have critical demographic ramifications for other species in the larger community.

Experimental evidence for asymmetric mate preference and aggression: behavioral interactions in a woodrat (Neotoma) hybrid zone

PubMed Central

2013-01-01

Background Female mate preferences may be under strong selection in zones of contact between closely related species because of greater variation in available mates and the potential costs of hybridization. We studied female mate preferences experimentally in a zone of secondary contact between Desert and Bryant’s Woodrat (Neotoma lepida and N. bryanti) in the southern foothills of the Sierra Nevada of California. We tested female preference for conspecific versus heterospecific males in paired choice trials in which females could interact freely with males, but males could not interact directly with each other. We compared preferences of females from both allopatric and sympatric sites. Results We did not find evidence of the process of reinforcement as assortative preferences were not stronger in sympatry than in allopatry. Mate preferences, however, were asymmetric, with N. lepida females mating preferentially with conspecifics and N. bryanti females showing no preference by species. Sympatric females were less likely to mate than allopatric females, due in part to an increase in aggressive interactions. However, even in the absence of aggression, courtship led to mating less often in sympatric females, suggesting they were choosier or had lower sexual motivation than allopatric females. Conclusions Patterns of mate choice in this woodrat system appear to be strongly impacted by body size and aggressive behavior. In particular, females of the smaller-bodied species rarely interact with the relatively large heterospecific males. In contrast females of the larger-bodied species accept the relatively small heterospecific males. For sympatric animals, rates of aggression were markedly higher than for allopatric animals and reduced affiliative and reproductive behavior in our trials. Sympatric animals are larger and more aggressive, traits that are likely under strong ecological selection across the sharp resource gradient that characterizes the contact zone. However, our results suggest that these traits that are likely favored in competitive interactions between the species also impact reproductive interactions. Combined with our previous findings of post-zygotic isolation in this system, this study suggests that multiple isolating mechanisms contribute to the rate of genetic exchange between these species when they come into contact, and that these mechanisms are the result of selection on traits that are important in a range of ecological and reproductive interactions. PMID:24093823

Influence of prior residents on settlement preferences in the anemonefish, Premnas biaculeatus

NASA Astrophysics Data System (ADS)

Dixson, Danielle L.; Jones, Geoffrey P.

2018-06-01

Settlement preferences play a critical role in the successful transition from pelagic larvae to benthic juveniles for many coral reef organisms. Reef fish larvae are capable of recognizing and behaviorally responding to a variety of sensory cues when assessing settlement site locations. The presence of resident conspecifics for site attached coral reef fishes could indicate a quality location, but may result in negative interactions through aggression from already-established individuals. For anemonefishes, where space on a sea anemone is limited and breeding is restricted to one adult pair, settlement preferences may depend on the number and sex of the occupants. Here we undertook both aquarium-based olfactory trials and a field experiment to determine the role resident anemonefish individuals have on sea anemone site selection in the spine cheek anemonefish, Premnas biaculeatus. We show larvae are able to identify the occupant saturation state and sex of the resident occupants based on chemical cues alone, with larvae preferring the chemical cues produced by a single male to a single female, the single fish to an empty sea anemone, and an empty sea anemone to a sea anemone containing an adult pair. These behavioral preferences were reflected in the settlement preferences of larvae when assessed in the natural environment. We hypothesize that the ability of resident fish to evict incoming larvae combined with the selective pressure on larvae to locate an ideal habitat has resulted in the larval ability to accurately identify habitat where settlement and future breeding opportunities are most likely achieved.

Structural study of surfactant-dependent interaction with protein

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

Mehan, Sumit; Aswal, Vinod K., E-mail: vkaswal@barc.gov.in; Kohlbrecher, Joachim

2015-06-24

Small-angle neutron scattering (SANS) has been used to study the complex structure of anionic BSA protein with three different (cationic DTAB, anionic SDS and non-ionic C12E10) surfactants. These systems form very different surfactant-dependent complexes. We show that the structure of protein-surfactant complex is initiated by the site-specific electrostatic interaction between the components, followed by the hydrophobic interaction at high surfactant concentrations. It is also found that hydrophobic interaction is preferred over the electrostatic interaction in deciding the resultant structure of protein-surfactant complexes.

Structural study of surfactant-dependent interaction with protein

NASA Astrophysics Data System (ADS)

Mehan, Sumit; Aswal, Vinod K.; Kohlbrecher, Joachim

2015-06-01

Small-angle neutron scattering (SANS) has been used to study the complex structure of anionic BSA protein with three different (cationic DTAB, anionic SDS and non-ionic C12E10) surfactants. These systems form very different surfactant-dependent complexes. We show that the structure of protein-surfactant complex is initiated by the site-specific electrostatic interaction between the components, followed by the hydrophobic interaction at high surfactant concentrations. It is also found that hydrophobic interaction is preferred over the electrostatic interaction in deciding the resultant structure of protein-surfactant complexes.

Sequence Discrimination by Alternatively Spliced Isoforms of a DNA Binding Zinc Finger Domain

NASA Astrophysics Data System (ADS)

Gogos, Joseph A.; Hsu, Tien; Bolton, Jesse; Kafatos, Fotis C.

1992-09-01

Two major developmentally regulated isoforms of the Drosophila chorion transcription factor CF2 differ by an extra zinc finger within the DNA binding domain. The preferred DNA binding sites were determined and are distinguished by an internal duplication of TAT in the site recognized by the isoform with the extra finger. The results are consistent with modular interactions between zinc fingers and trinucleotides and also suggest rules for recognition of AT-rich DNA sites by zinc finger proteins. The results show how modular finger interactions with trinucleotides can be used, in conjunction with alternative splicing, to alter the binding specificity and increase the spectrum of sites recognized by a DNA binding domain. Thus, CF2 may potentially regulate distinct sets of target genes during development.

Molecular simulations of multimodal ligand-protein binding: elucidation of binding sites and correlation with experiments.

PubMed

Freed, Alexander S; Garde, Shekhar; Cramer, Steven M

2011-11-17

Multimodal chromatography, which employs more than one mode of interaction between ligands and proteins, has been shown to have unique selectivity and high efficacy for protein purification. To test the ability of free solution molecular dynamics (MD) simulations in explicit water to identify binding regions on the protein surface and to shed light on the "pseudo affinity" nature of multimodal interactions, we performed MD simulations of a model protein ubiquitin in aqueous solution of free ligands. Comparisons of MD with NMR spectroscopy of ubiquitin mutants in solutions of free ligands show a good agreement between the two with regard to the preferred binding region on the surface of the protein and several binding sites. MD simulations also identify additional binding sites that were not observed in the NMR experiments. "Bound" ligands were found to be sufficiently flexible and to access a number of favorable conformations, suggesting only a moderate loss of ligand entropy in the "pseudo affinity" binding of these multimodal ligands. Analysis of locations of chemical subunits of the ligand on the protein surface indicated that electrostatic interaction units were located on the periphery of the preferred binding region on the protein. The analysis of the electrostatic potential, the hydrophobicity maps, and the binding of both acetate and benzene probes were used to further study the localization of individual ligand moieties. These results suggest that water-mediated electrostatic interactions help the localization and orientation of the MM ligand to the binding region with additional stability provided by nonspecific hydrophobic interactions.

Probing the origins of catalytic discrimination between phosphate and sulfate monoester hydrolysis: comparative analysis of alkaline phosphatase and protein tyrosine phosphatases.

PubMed

Andrews, Logan D; Zalatan, Jesse G; Herschlag, Daniel

2014-11-04

Catalytic promiscuity, the ability of enzymes to catalyze multiple reactions, provides an opportunity to gain a deeper understanding of the origins of catalysis and substrate specificity. Alkaline phosphatase (AP) catalyzes both phosphate and sulfate monoester hydrolysis reactions with a ∼10(10)-fold preference for phosphate monoester hydrolysis, despite the similarity between these reactions. The preponderance of formal positive charge in the AP active site, particularly from three divalent metal ions, was proposed to be responsible for this preference by providing stronger electrostatic interactions with the more negatively charged phosphoryl group versus the sulfuryl group. To test whether positively charged metal ions are required to achieve a high preference for the phosphate monoester hydrolysis reaction, the catalytic preference of three protein tyrosine phosphatases (PTPs), which do not contain metal ions, were measured. Their preferences ranged from 5 × 10(6) to 7 × 10(7), lower than that for AP but still substantial, indicating that metal ions and a high preponderance of formal positive charge within the active site are not required to achieve a strong catalytic preference for phosphate monoester over sulfate monoester hydrolysis. The observed ionic strength dependences of kcat/KM values for phosphate and sulfate monoester hydrolysis are steeper for the more highly charged phosphate ester with both AP and the PTP Stp1, following the dependence expected based on the charge difference of these two substrates. However, the dependences for AP were not greater than those of Stp1 and were rather shallow for both enzymes. These results suggest that overall electrostatics from formal positive charge within the active site is not the major driving force in distinguishing between these reactions and that substantial discrimination can be attained without metal ions. Thus, local properties of the active site, presumably including multiple positioned dipolar hydrogen bond donors within the active site, dominate in defining this reaction specificity.

Cone arrestin binding to JNK3 and Mdm2: conformational preference and localization of interaction sites

PubMed Central

Song, Xiufeng; Gurevich, Eugenia V.; Gurevich, Vsevolod V.

2008-01-01

Arrestins are multi-functional regulators of G protein-coupled receptors. Receptor-bound arrestins interact with >30 remarkably diverse proteins and redirect the signaling to G protein-independent pathways. The functions of free arrestins are poorly understood, and the interaction sites of the non-receptor arrestin partners are largely unknown. In this study, we show that cone arrestin, the least studied member of the family, binds c-Jun N-terminal kinase (JNK3) and Mdm2 and regulates their subcellular distribution. Using arrestin mutants with increased or reduced structural flexibility, we demonstrate that arrestin in all conformations binds JNK3 comparably, whereas Mdm2 preferentially binds cone arrestin ‘frozen’ in the basal state. To localize the interaction sites, we expressed separate N- and C-domains of cone and rod arrestins and found that individual domains bind JNK3 and remove it from the nucleus as efficiently as full-length proteins. Thus, the arrestin binding site for JNK3 includes elements in both domains with the affinity of partial sites on individual domains sufficient for JNK3 relocalization. N-domain of rod arrestin binds Mdm2, which localizes its main interaction site to this region. Comparable binding of JNK3 and Mdm2 to four arrestin subtypes allowed us to identify conserved residues likely involved in these interactions. PMID:17680991

Differential Recognition Preferences of the Three Src Homology 3 (SH3) Domains from the Adaptor CD2-associated Protein (CD2AP) and Direct Association with Ras and Rab Interactor 3 (RIN3)*

PubMed Central

Rouka, Evgenia; Simister, Philip C.; Janning, Melanie; Kumbrink, Joerg; Konstantinou, Tassos; Muniz, João R. C.; Joshi, Dhira; O'Reilly, Nicola; Volkmer, Rudolf; Ritter, Brigitte; Knapp, Stefan; von Delft, Frank; Kirsch, Kathrin H.; Feller, Stephan M.

2015-01-01

CD2AP is an adaptor protein involved in membrane trafficking, with essential roles in maintaining podocyte function within the kidney glomerulus. CD2AP contains three Src homology 3 (SH3) domains that mediate multiple protein-protein interactions. However, a detailed comparison of the molecular binding preferences of each SH3 remained unexplored, as well as the discovery of novel interactors. Thus, we studied the binding properties of each SH3 domain to the known interactor Casitas B-lineage lymphoma protein (c-CBL), conducted a peptide array screen based on the recognition motif PxPxPR and identified 40 known or novel candidate binding proteins, such as RIN3, a RAB5-activating guanine nucleotide exchange factor. CD2AP SH3 domains 1 and 2 generally bound with similar characteristics and specificities, whereas the SH3-3 domain bound more weakly to most peptide ligands tested yet recognized an unusually extended sequence in ALG-2-interacting protein X (ALIX). RIN3 peptide scanning arrays revealed two CD2AP binding sites, recognized by all three SH3 domains, but SH3-3 appeared non-functional in precipitation experiments. RIN3 recruited CD2AP to RAB5a-positive early endosomes via these interaction sites. Permutation arrays and isothermal titration calorimetry data showed that the preferred binding motif is Px(P/A)xPR. Two high-resolution crystal structures (1.65 and 1.11 Å) of CD2AP SH3-1 and SH3-2 solved in complex with RIN3 epitopes 1 and 2, respectively, indicated that another extended motif is relevant in epitope 2. In conclusion, we have discovered novel interaction candidates for CD2AP and characterized subtle yet significant differences in the recognition preferences of its three SH3 domains for c-CBL, ALIX, and RIN3. PMID:26296892

Atomic site preferences and structural evolution in vanadium-doped ZrSiO4 from multinuclear solid-state NMR

NASA Astrophysics Data System (ADS)

Dajda, N.; Dixon, J. M.; Smith, M. E.; Carthey, N.; Bishop, P. T.

2003-01-01

Solid state NMR spectra of 29Si are reported from pure and vanadium-doped zircon (V-ZrSiO4) samples. The vanadium concentration is varied up to ˜1-mol % V4+ by using both conventional-firing and sol-gel routes, and 51V NMR data are also recorded. 17O NMR of 17O isotopically enriched samples shows that the initial gel is completely amorphous with the whole range of possible M-O-M' linkages detected, and that this structure evolves into a fully ordered ZrSiO4 structure with calcination. Static 91Zr NMR data is reported from a pure zircon sample. The NMR data are used to quantify the amount of vanadium entering the zircon structure, and to elucidate its site preference within the lattice. Two contact shifted peaks with very different T1 relaxation from the main zircon peak but attributable to the zircon lattice are observed in the 29Si NMR spectra for all samples. These spectra are consistent with vanadium substitution on both the tetrahedral and dodecahedral sites, with a slight preference for the silicon site. The data show that the relative occupation of these two sites is almost independent of the preparation method and vanadium concentration. At a higher vanadium concentration a third additional peak is observed which may indicate another substitution site. Variable temperature NMR and susceptibility measurements indicate the hyperfine nature of the interactions influencing silicon from V4+ ions in the different sites.

Finding the target sites of RNA-binding proteins

PubMed Central

Li, Xiao; Kazan, Hilal; Lipshitz, Howard D; Morris, Quaid D

2014-01-01

RNA–protein interactions differ from DNA–protein interactions because of the central role of RNA secondary structure. Some RNA-binding domains (RBDs) recognize their target sites mainly by their shape and geometry and others are sequence-specific but are sensitive to secondary structure context. A number of small- and large-scale experimental approaches have been developed to measure RNAs associated in vitro and in vivo with RNA-binding proteins (RBPs). Generalizing outside of the experimental conditions tested by these assays requires computational motif finding. Often RBP motif finding is done by adapting DNA motif finding methods; but modeling secondary structure context leads to better recovery of RBP-binding preferences. Genome-wide assessment of mRNA secondary structure has recently become possible, but these data must be combined with computational predictions of secondary structure before they add value in predicting in vivo binding. There are two main approaches to incorporating structural information into motif models: supplementing primary sequence motif models with preferred secondary structure contexts (e.g., MEMERIS and RNAcontext) and directly modeling secondary structure recognized by the RBP using stochastic context-free grammars (e.g., CMfinder and RNApromo). The former better reconstruct known binding preferences for sequence-specific RBPs but are not suitable for modeling RBPs that recognize shape and geometry of RNAs. Future work in RBP motif finding should incorporate interactions between multiple RBDs and multiple RBPs in binding to RNA. WIREs RNA 2014, 5:111–130. doi: 10.1002/wrna.1201 PMID:24217996

Climate change has indirect effects on resource use and overlap among coexisting bird species with negative consequences for their reproductive success.

PubMed

Auer, Sonya K; Martin, Thomas E

2013-02-01

Climate change can modify ecological interactions, but whether it can have cascading effects throughout ecological networks of multiple interacting species remains poorly studied. Climate-driven alterations in the intensity of plant-herbivore interactions may have particularly profound effects on the larger community because plants provide habitat for a wide diversity of organisms. Here we show that changes in vegetation over the last 21 years, due to climate effects on plant-herbivore interactions, have consequences for songbird nest site overlap and breeding success. Browsing-induced reductions in the availability of preferred nesting sites for two of three ground nesting songbirds led to increasing overlap in nest site characteristics among all three bird species with increasingly negative consequences for reproductive success over the long term. These results demonstrate that changes in the vegetation community from effects of climate change on plant-herbivore interactions can cause subtle shifts in ecological interactions that have critical demographic ramifications for other species in the larger community. © 2012 Blackwell Publishing Ltd.

Broadband Microwave Spectroscopy as a Tool to Study Intermolecular Interactions in the Diphenyl Ether - Water System

NASA Astrophysics Data System (ADS)

Fatima, Mariyam; Perez, Cristobal; Schnell, Melanie

2017-06-01

Many biological processes, such as chemical recognition and protein folding, are mainly controlled by the interplay of hydrogen bonds and dispersive forces. This interplay also occurs between organic molecules and solvent water molecules. Broadband rotational spectroscopy studies of weakly bound complexes are able to accurately reveal the structures and internal dynamics of molecular clusters isolated in the gas phase. Amongst them, water clusters with organic molecules are of particular interest. In this work, we investigate the interplay between different types of weak intermolecular interactions and how it controls the preferred interaction sites of aromatic ethers, where dispersive interactions may play a significant role. We present our results on diphenyl ether (C_{12}H_{10}O, 1,1'-Oxydibenzene) complexed with up to three molecules of water. Diphenyl ether is a flexible molecule, and it offers two competing binding sites for water: the ether oxygen and the aromatic π system. In order to determine the structure of the diphenyl ether-water complexes, we targeted transitions in the 2-8 GHz range using broadband rotational spectroscopy. We identify two isomers with one water, one with two water, and one with three water molecules. Further analysis from isotopic substitution measurements provided accurate structural information. The preferred interactions, as well as the observed structural changes induced upon complexation, will be presented and discussed.

Parallel tempering Monte Carlo simulations of lysozyme orientation on charged surfaces

NASA Astrophysics Data System (ADS)

Xie, Yun; Zhou, Jian; Jiang, Shaoyi

2010-02-01

In this work, the parallel tempering Monte Carlo (PTMC) algorithm is applied to accurately and efficiently identify the global-minimum-energy orientation of a protein adsorbed on a surface in a single simulation. When applying the PTMC method to simulate lysozyme orientation on charged surfaces, it is found that lysozyme could easily be adsorbed on negatively charged surfaces with "side-on" and "back-on" orientations. When driven by dominant electrostatic interactions, lysozyme tends to be adsorbed on negatively charged surfaces with the side-on orientation for which the active site of lysozyme faces sideways. The side-on orientation agrees well with the experimental results where the adsorbed orientation of lysozyme is determined by electrostatic interactions. As the contribution from van der Waals interactions gradually dominates, the back-on orientation becomes the preferred one. For this orientation, the active site of lysozyme faces outward, which conforms to the experimental results where the orientation of adsorbed lysozyme is co-determined by electrostatic interactions and van der Waals interactions. It is also found that despite of its net positive charge, lysozyme could be adsorbed on positively charged surfaces with both "end-on" and back-on orientations owing to the nonuniform charge distribution over lysozyme surface and the screening effect from ions in solution. The PTMC simulation method provides a way to determine the preferred orientation of proteins on surfaces for biosensor and biomaterial applications.

Optically generated ultrasound for enhanced drug delivery

DOEpatents

Visuri, Steven R.; Campbell, Heather L.; Da Silva, Luiz

2002-01-01

High frequency acoustic waves, analogous to ultrasound, can enhance the delivery of therapeutic compounds into cells. The compounds delivered may be chemotherapeutic drugs, antibiotics, photodynamic drugs or gene therapies. The therapeutic compounds are administered systemically, or preferably locally to the targeted site. Local delivery can be accomplished through a needle, cannula, or through a variety of vascular catheters, depending on the location of routes of access. To enhance the systemic or local delivery of the therapeutic compounds, high frequency acoustic waves are generated locally near the target site, and preferably near the site of compound administration. The acoustic waves are produced via laser radiation interaction with an absorbing media and can be produced via thermoelastic expansion, thermodynamic vaporization, material ablation, or plasma formation. Acoustic waves have the effect of temporarily permeabilizing the membranes of local cells, increasing the diffusion of the therapeutic compound into the cells, allowing for decreased total body dosages, decreased side effects, and enabling new therapies.

Theoretical study of the regioselectivity of the interaction of 3-methyl-4-pyrimidone and 1-methyl-2-pyrimidone with Lewis acids.

PubMed

Kasende, Okuma Emile; Muya, Jules Tshishimbi; Broeckaert, Lies; Maes, Guido; Geerlings, Paul

2012-08-23

A density functional theory (DFT) study is performed to determine the stability of the complexes formed between either the N or O site of 3-methyl-4-pyrimidone and 1-methyl-2-pyrimidone molecules and different ligands. The studied ligands are boron and alkali Lewis acids, namely, B(CH(3))(3), HB(CH(3))(2), H(2)B(CH(3)), BH(3), H(2)BF, HBF(2), BF(3), Li(+), Na(+), and K(+). The acids are divided into two groups according to their hardness. The reactivity predictions, according to the molecular electrostatic potential (MEP) map and the natural bond orbital (NBO) analysis, are in agreement with the calculated relative stabilities. Our findings reveal a strong regioselectivity with borane and its derivatives preferring the nitrogen site in both pyrimidone isomers, while a preference for oxygen is observed for the alkali acids in the 3-methyl-4-pyrimidone molecule. The complexation of 1-methyl-2-pyrimidone with these hard alkali acids does not show any discrimination between the two sites due to the presence of a continuous delocalized density region between the nitrogen and the oxygen atoms. The preference of boron Lewis acids toward the N site is due to the stronger B-N bond as compared to the B-O bond. The influence of fluorine or methyl substitution on the boron atom is discussed through natural orbital analysis (NBO) concentrating on the overlap of the boron empty p-orbital with the F lone pairs and methyl hyperconjugation, respectively. The electrophilicity of the boron acids gives a good overall picture of the interaction capabilities with the Lewis base.

Surface salt bridges modulate DNA wrapping by the type II DNA-binding protein TF1.

PubMed

Grove, Anne

2003-07-29

The histone-like protein HU is involved in compaction of the bacterial genome. Up to 37 bp of DNA may be wrapped about some HU homologues in a process that has been proposed to depend on a linked disruption of surface salt bridges that liberates cationic side chains for interaction with the DNA. Despite significant sequence conservation between HU homologues, binding sites from 9 to 37 bp have been reported. TF1, an HU homologue that is encoded by Bacillus subtilis bacteriophage SPO1, has nM affinity for 37 bp preferred sites in DNA with 5-hydroxymethyluracil (hmU) in place of thymine. On the basis of electrophoretic mobility shift assays, we show that TF1-DNA complex formation is associated with a net release of only approximately 0.5 cations. The structure of TF1 suggests that Asp13 can form a dehydrated surface salt bridge with Lys23; substitution of Asp13 with Ala increases the net release of cations to approximately 1. These data are consistent with complex formation linked to disruption of surface salt bridges. Substitution of Glu90 with Ala, which would expose Lys87 predicted to contact DNA immediately distal to a proline-mediated DNA kink, causes an increase in affinity and an abrogation of the preference for hmU-containing DNA. We propose that hmU preference is due to finely tuned interactions at the sites of kinking that expose a differential flexibility of hmU- and T-containing DNA. Our data further suggest that the difference in binding site size for HU homologues is based on a differential ability to stabilize the DNA kinks.

Infrared spectra of proton transfer complexes of the cycleanine alkaloid in solid state

NASA Astrophysics Data System (ADS)

Kasende, Okuma E.; de Waal, D.

2003-01-01

Proton transfer complexes obtained between the cycleanine alkaloid and hydrogen chloride, hydrogen bromide and nitric acids have been investigated by infrared spectroscopic technique between 4000 and 400 cm -1 in KBr. The vibrational perturbations brought about by proton transfer complex formation, discussed in terms of preferred site of interaction, show that the proton of the inorganic acids is transferred to cycleanine through one of its N sites.

Synthesis and DNA interaction of a mixed proflavine-phenanthroline Tröger base.

PubMed

Baldeyrou, Brigitte; Tardy, Christelle; Bailly, Christian; Colson, Pierre; Houssier, Claude; Charmantray, Franck; Demeunynck, Martine

2002-04-01

We report the synthesis of an asymmetric Tröger base containing the two well characterised DNA binding chromophores, proflavine and phenanthroline. The mode of interaction of the hybrid molecule was investigated by circular and linear dichroism experiments and a biochemical assay using DNA topoisomerase I. The data are compatible with a model in which the proflavine moiety intercalates between DNA base pairs and the phenanthroline ring occupies the DNA groove. DNase I cleavage experiments were carried out to investigate the sequence preference of the hybrid ligand and a well resolved footprint was detected at a site encompassing two adjacent 5'-GTC.5-GAC triplets. The sequence preference of the asymmetric molecule is compared to that of the symmetric analogues.

Molecular mechanisms of retroviral integration site selection

PubMed Central

Kvaratskhelia, Mamuka; Sharma, Amit; Larue, Ross C.; Serrao, Erik; Engelman, Alan

2014-01-01

Retroviral replication proceeds through an obligate integrated DNA provirus, making retroviral vectors attractive vehicles for human gene-therapy. Though most of the host cell genome is available for integration, the process of integration site selection is not random. Retroviruses differ in their choice of chromatin-associated features and also prefer particular nucleotide sequences at the point of insertion. Lentiviruses including HIV-1 preferentially integrate within the bodies of active genes, whereas the prototypical gammaretrovirus Moloney murine leukemia virus (MoMLV) favors strong enhancers and active gene promoter regions. Integration is catalyzed by the viral integrase protein, and recent research has demonstrated that HIV-1 and MoMLV targeting preferences are in large part guided by integrase-interacting host factors (LEDGF/p75 for HIV-1 and BET proteins for MoMLV) that tether viral intasomes to chromatin. In each case, the selectivity of epigenetic marks on histones recognized by the protein tether helps to determine the integration distribution. In contrast, nucleotide preferences at integration sites seem to be governed by the ability for the integrase protein to locally bend the DNA duplex for pairwise insertion of the viral DNA ends. We discuss approaches to alter integration site selection that could potentially improve the safety of retroviral vectors in the clinic. PMID:25147212

A Preliminary Examination of the Relationship Between Social Networking Interactions, Internet Use, and Thwarted Belongingness.

PubMed

Moberg, Fallon B; Anestis, Michael D

2015-01-01

Joiner's (2005) interpersonal-psychological theory of suicide hypothesizes that suicidal desire develops in response to the joint presence of thwarted belongingness and perceived burdensomeness. To consider the potential influence of online interactions and behaviors on these outcomes. To address this, we administered an online protocol assessing suicidal desire and online interactions in a sample of 305 undergraduates (83.6% female). We hypothesized negative interactions on social networking sites and a preference for online social interactions would be associated with thwarted belongingness. We also conducted an exploratory analysis examining the associations between Internet usage and perceived burdensomeness. Higher levels of negative interactions on social networking sites, but no other variables, significantly predicted thwarted belongingness. Our exploratory analysis showed that none of our predictors were associated with perceived burdensomeness after accounting for demographics, depression, and thwarted belongingness. Our findings indicate that a general tendency to have negative interactions on social networking sites could possibly impact suicidal desire and that these effects are significant above and beyond depression symptoms. Furthermore, no other aspect of problematic Internet use significantly predicted our outcomes in multivariate analyses, indicating that social networking in particular may have a robust effect on thwarted belongingness.

Health science students and their learning environment: a comparison of perceptions of on-site, remote-site, and traditional classroom students.

PubMed

Elison-Bowers, P; Snelson, Chareen; Casa de Calvo, Mario; Thompson, Heather

2008-02-05

This study compared the responses of on-site, remote-site, and traditional classroom students on measures of student/teacher interaction, course structure, physical learning environment, and overall course enjoyment/satisfaction. The sample population consisted of students taking undergraduate courses in medical terminology at two western colleges. The survey instrument was derived from Thomerson's questionnaire, which included closed- and open-ended questions assessing perceptions of students toward their courses. Controlling for grade expectations, results revealed no significant differences among the on-site, remote-site, and traditional classroom students in any of the four cluster domains. However, a nonsignificant (and continuing) trend suggested that students preferred the traditional classroom environment. When results were controlled for age, significant differences emerged between traditional and nontraditional students on measures of student/teacher interaction, physical learning environment, and overall enjoyment/satisfaction, as nontraditional students exhibited higher scores. Students' responses to open-ended questions indicated they enjoyed the convenience of online instruction, but reported finding frustration with technology itself.

Salt bridges: geometrically specific, designable interactions.

PubMed

Donald, Jason E; Kulp, Daniel W; DeGrado, William F

2011-03-01

Salt bridges occur frequently in proteins, providing conformational specificity and contributing to molecular recognition and catalysis. We present a comprehensive analysis of these interactions in protein structures by surveying a large database of protein structures. Salt bridges between Asp or Glu and His, Arg, or Lys display extremely well-defined geometric preferences. Several previously observed preferences are confirmed, and others that were previously unrecognized are discovered. Salt bridges are explored for their preferences for different separations in sequence and in space, geometric preferences within proteins and at protein-protein interfaces, co-operativity in networked salt bridges, inclusion within metal-binding sites, preference for acidic electrons, apparent conformational side chain entropy reduction on formation, and degree of burial. Salt bridges occur far more frequently between residues at close than distant sequence separations, but, at close distances, there remain strong preferences for salt bridges at specific separations. Specific types of complex salt bridges, involving three or more members, are also discovered. As we observe a strong relationship between the propensity to form a salt bridge and the placement of salt-bridging residues in protein sequences, we discuss the role that salt bridges might play in kinetically influencing protein folding and thermodynamically stabilizing the native conformation. We also develop a quantitative method to select appropriate crystal structure resolution and B-factor cutoffs. Detailed knowledge of these geometric and sequence dependences should aid de novo design and prediction algorithms. Copyright © 2010 Wiley-Liss, Inc.

On-Site to On-Line: Barriers to the Use of Computers for Continuing Education.

ERIC Educational Resources Information Center

Mamary, Edward M.; Charles, Patricia

2000-01-01

A survey of 1,120 physicians, nurse practitioners, and physician assistants identified their top preferences for continuing education delivery methods: in-person conferences, print-based self-study, and CD-ROM. Least favored were interactive audioconferences. Although most had computer access, traditional methods were more frequently used; lack of…

Uses and Gratifications of the World Wide Web: From Couch Potato to Web Potato.

ERIC Educational Resources Information Center

Kaye, Barbara K.

1998-01-01

Investigates uses and gratifications of the World Wide Web and its impact on traditional mass media, especially television. Identifies six Web use motivations: entertainment, social interaction, passing of time, escape, information, and Web site preference. Examines relationships between each use motivation and Web affinity, perceived realism, and…

Temporary inactivation of NCM, an auditory region, increases social interaction and decreases song perception in female zebra finches.

PubMed

Tomaszycki, Michelle L; Blaine, Sara K

2014-10-01

The caudomedial nidopallium (NCM) is an important site for the storage of auditory memories, particularly song, in passerines. In zebra finches, males sing and females do not, but females use song to choose mates. The extent to which the NCM is necessary for female mate choice is not well understood. To investigate the role of NCM in partner preferences, adult female zebra finches were bilaterally implanted with chronic cannulae directed at the NCM. Lidocaine, a sodium channel blocker, or saline (control) was infused into the NCM of females using a repeated measures design. Females were then tested in 3 separate paradigms: song preference, sexual partner preference, and pairing behavior/partner preference. We hypothesized that lidocaine would increase interactions with males by decreasing song discrimination and that this would be further evident in the song discrimination task. Indeed, females, when treated with lidocaine, had no preference for males singing unaltered song over males singing distorted song. These same females, when treated with saline, demonstrated a significant preference for males singing normal song. Furthermore, females affiliated with males more after receiving lidocaine than after receiving saline in the pairing paradigm, although neither treatment led to the formation of a partner preference. Our results support the hypothesis that NCM plays an important role not only in song discrimination, but also affiliation with a male. Copyright © 2014 Elsevier B.V. All rights reserved.

Local and global anatomy of antibody-protein antigen recognition.

PubMed

Wang, Meryl; Zhu, David; Zhu, Jianwei; Nussinov, Ruth; Ma, Buyong

2018-05-01

Deciphering antibody-protein antigen recognition is of fundamental and practical significance. We constructed an antibody structural dataset, partitioned it into human and murine subgroups, and compared it with nonantibody protein-protein complexes. We investigated the physicochemical properties of regions on and away from the antibody-antigen interfaces, including net charge, overall antibody charge distributions, and their potential role in antigen interaction. We observed that amino acid preference in antibody-protein antigen recognition is entropy driven, with residues having low side-chain entropy appearing to compensate for the high backbone entropy in interaction with protein antigens. Antibodies prefer charged and polar antigen residues and bridging water molecules. They also prefer positive net charge, presumably to promote interaction with negatively charged protein antigens, which are common in proteomes. Antibody-antigen interfaces have large percentages of Tyr, Ser, and Asp, but little Lys. Electrostatic and hydrophobic interactions in the Ag binding sites might be coupled with Fab domains through organized charge and residue distributions away from the binding interfaces. Here we describe some features of antibody-antigen interfaces and of Fab domains as compared with nonantibody protein-protein interactions. The distributions of interface residues in human and murine antibodies do not differ significantly. Overall, our results provide not only a local but also a global anatomy of antibody structures. Copyright © 2017 John Wiley & Sons, Ltd.

Biochemistry of the tale transcription factors PREP, MEIS, and PBX in vertebrates.

PubMed

Longobardi, E; Penkov, D; Mateos, D; De Florian, G; Torres, M; Blasi, Francesco

2014-01-01

TALE (three amino acids loop extension) homeodomain transcription factors are required in various steps of embryo development, in many adult physiological functions, and are involved in important pathologies. This review focuses on the PREP, MEIS, and PBX sub-families of TALE factors and aims at giving information on their biochemical properties, i.e., structure, interactors, and interaction surfaces. Members of the three sets of protein form dimers in which the common partner is PBX but they can also directly interact with other proteins forming higher-order complexes, in particular HOX. Finally, recent advances in determining the genome-wide DNA-binding sites of PREP1, MEIS1, and PBX1, and their partial correspondence with the binding sites of some HOX proteins, are reviewed. These studies have generated a few general rules that can be applied to all members of the three gene families. PREP and MEIS recognize slightly different consensus sequences: PREP prefers to bind to promoters and to have PBX as a DNA-binding partner; MEIS prefers HOX as partner, and both PREP and MEIS drive PBX to their own binding sites. This outlines the clear individuality of the PREP and MEIS proteins, the former mostly devoted to basic cellular functions, the latter more to developmental functions. Copyright © 2013 Wiley Periodicals, Inc.

Probing electrostatic interactions and ligand binding in aspartyl-tRNA synthetase through site-directed mutagenesis and computer simulations.

PubMed

Thompson, Damien; Lazennec, Christine; Plateau, Pierre; Simonson, Thomas

2008-05-15

Faithful genetic code translation requires that each aminoacyl-tRNA synthetase recognise its cognate amino acid ligand specifically. Aspartyl-tRNA synthetase (AspRS) distinguishes between its negatively-charged Asp substrate and two competitors, neutral Asn and di-negative succinate, using a complex network of electrostatic interactions. Here, we used molecular dynamics simulations and site-directed mutagenesis experiments to probe these interactions further. We attempt to decrease the Asp/Asn binding free energy difference via single, double and triple mutations that reduce the net positive charge in the active site of Escherichia coli AspRS. Earlier, Glutamine 199 was changed to a negatively-charged glutamate, giving a computed reduction in Asp affinity in good agreement with experiment. Here, Lysine 198 was changed to a neutral leucine; then, Lys198 and Gln199 were mutated simultaneously. Both mutants are predicted to have reduced Asp binding and improved Asn binding, but the changes are insufficient to overcome the initial, high specificity of the native enzyme, which retains a preference for Asp. Probing the aminoacyl-adenylation reaction through pyrophosphate exchange experiments, we found no detectable activity for the mutant enzymes, indicating weaker Asp binding and/or poorer transition state stabilization. The simulations show that the mutations' effect is partly offset by proton uptake by a nearby histidine. Therefore, we performed additional simulations where the nearby Histidines 448 and 449 were mutated to neutral or negative residues: (Lys198Leu, His448Gln, His449Gln), and (Lys198Leu, His448Glu, His449Gln). This led to unexpected conformational changes and loss of active site preorganization, suggesting that the AspRS active site has a limited structural tolerance for electrostatic modifications. The data give insights into the complex electrostatic network in the AspRS active site and illustrate the difficulty in engineering charged-to-neutral changes of the preferred ligand. 2007 Wiley-Liss, Inc.

Interactions and user-perceived helpfulness in diet information social questions & answers.

PubMed

Zhang, Yin; Wang, Peilin

2016-12-01

Online health information seeking using social questions and answers (Social Q&A) sites has been increasingly popular in recent years. It calls for better understanding of health information seeking behaviour and interactions between information seekers and information providers. The study investigates how diet information seekers interact with information providers on WebMD Answers, which is a Social Q&A site devoted to health-related topics, and examines the factors that constitute a 'helpful' answer from an information seeker's perspective. Bales' interaction process analysis was applied as the framework to analyse 568 diet-related Q&As from WebMD Answers to identify interaction patterns. Most diet information seekers post questions anonymously and without any detailed description. Individual experts or health organisations provide most answers. Overall, answers are positively received and had a high satisfaction rating. It was also found that information seeker-perceived helpfulness does not depend on who answered the question but to how an information seeker posted the question. This study indicates that answers at WebMD Answers are helpful for diet information seekers. It sheds new light on the interactions during the Q&A process, preferred site functions and important factors that contribute to perceived helpful answers. © 2016 Health Libraries Group.

Common structural features of cholesterol binding sites in crystallized soluble proteins

PubMed Central

Bukiya, Anna N.; Dopico, Alejandro M.

2017-01-01

Cholesterol-protein interactions are essential for the architectural organization of cell membranes and for lipid metabolism. While cholesterol-sensing motifs in transmembrane proteins have been identified, little is known about cholesterol recognition by soluble proteins. We reviewed the structural characteristics of binding sites for cholesterol and cholesterol sulfate from crystallographic structures available in the Protein Data Bank. This analysis unveiled key features of cholesterol-binding sites that are present in either all or the majority of sites: i) the cholesterol molecule is generally positioned between protein domains that have an organized secondary structure; ii) the cholesterol hydroxyl/sulfo group is often partnered by Asn, Gln, and/or Tyr, while the hydrophobic part of cholesterol interacts with Leu, Ile, Val, and/or Phe; iii) cholesterol hydrogen-bonding partners are often found on α-helices, while amino acids that interact with cholesterol’s hydrophobic core have a slight preference for β-strands and secondary structure-lacking protein areas; iv) the steroid’s C21 and C26 constitute the “hot spots” most often seen for steroid-protein hydrophobic interactions; v) common “cold spots” are C8–C10, C13, and C17, at which contacts with the proteins were not detected. Several common features we identified for soluble protein-steroid interaction appear evolutionarily conserved. PMID:28420706

Willingness to date across race: differences among gay and heterosexual men and women.

PubMed

McIntosh, William D; Scott, Alison J; Dawson, Bryan L; Locker, Lawrence

2011-06-01

Willingness to date members of other races was examined among 200 men with same-sex dating preference (n = 100) and opposite-sex dating preference (n = 100), and 200 women with same-sex dating preference (n = 100) and opposite-sex dating preference (n = 100) who were randomly selected from an Internet dating web site. Overall, results indicated a greater willingness among gay participants than heterosexual participants to date people of other races. A 2 (Sex) x 2 (Sexual Orientation) analysis of variance showed an interaction, with lesbian women more willing to date other races than gay men, while among heterosexual participants men were more willing than women to date other races. The role of mate selection theory, and the importance of the status afforded various races in U.S. society, were applied to interpret people's willingness to date other races.

Binding preference of carbon nanotube over proline-rich motif ligand on SH3-domain: a comparison with different force fields.

PubMed

Shi, Biyun; Zuo, Guanghong; Xiu, Peng; Zhou, Ruhong

2013-04-04

With the widespread applications of nanomaterials such as carbon nanotubes, there is a growing concern on the biosafety of these engineered nanoparticles, in particular their interactions with proteins. In molecular simulations of nanoparticle-protein interactions, the choice of empirical parameters (force fields) plays a decisive role, and thus is of great importance and should be examined carefully before wider applications. Here we compare three commonly used force fields, CHARMM, OPLSAA, and AMBER in study of the competitive binding of a single wall carbon nanotube (SWCNT) with a native proline-rich motif (PRM) ligand on its target protein SH3 domain, a ubiquitous protein-protein interaction mediator involved in signaling and regulatory pathways. We find that the SWCNT displays a general preference over the PRM in binding with SH3 domain in all the three force fields examined, although the degree of preference can be somewhat different, with the AMBER force field showing the highest preference. The SWCNT prevents the ligand from reaching its native binding pocket by (i) occupying the binding pocket directly, and (ii) binding with the ligand itself and then being trapped together onto some off-sites. The π-π stacking interactions between the SWCNT and aromatic residues are found to play a significant role in its binding to the SH3 domain in all the three force fields. Further analyses show that even the SWCNT-ligand binding can also be relatively more stable than the native ligand-protein binding, indicating a serious potential disruption to the protein SH3 function.

Lead(II) Binding in Natural and Artificial Proteins

PubMed Central

Cangelosi, Virginia; Ruckthong, Leela; Pecoraro, Vincent L.

2017-01-01

This article describes recent attempts to understand the biological chemistry of lead using a synthetic biology approach. Lead binds to a variety of different biomolecules ranging from enzymes and regulatory and signaling proteins to bone matrix. We have focused on the interactions of this element in thiolate-rich sites that are found in metalloregulatory proteins such as Pbr, Znt, and CadC and in enzymes such as δ-aminolevulinic acid dehydratase (ALAD). In these proteins, Pb(II) is often found as a homoleptic and hemidirectic Pb(II)(SR)3− complex. Using first principles of biophysics, we have developed relatively short peptides that can associate into three-stranded coiled coils (3SCCs), in which a cysteine group is incorporated into the hydrophobic core to generate a (cysteine)3 binding site. We describe how lead may be sequestered into these sites, the characteristic spectral features may be observed for such systems and we provide crystallographic insight on metal binding. The Pb(II)(SR)3− that is revealed within these α-helical assemblies forms a trigonal pyramidal structure (having an endo orientation) with distinct conformations than are also found in natural proteins (having an exo conformation). This structural insight, combined with 207Pb NMR spectroscopy, suggests that while Pb(II) prefers hemidirected Pb(II)(SR)3− scaffolds regardless of the protein fold, the way this is achieved within α-helical systems is different than in β-sheet or loop regions of proteins. These interactions between metal coordination preference and protein structural preference undoubtedly are exploited in natural systems to allow for protein conformation changes that define function. Thus, using a design approach that separates the numerous factors that lead to stable natural proteins allows us to extract fundamental concepts on how metals behave in biological systems. PMID:28731303

Conformational Switching of a Foldamer in a Multicomponent System by pH-Filtered Selection between Competing Noncovalent Interactions

PubMed Central

2015-01-01

Biomolecular systems are able to respond to their chemical environment through reversible, selective, noncovalent intermolecular interactions. Typically, these interactions induce conformational changes that initiate a signaling cascade, allowing the regulation of biochemical pathways. In this work, we describe an artificial molecular system that mimics this ability to translate selective noncovalent interactions into reversible conformational changes. An achiral but helical foldamer carrying a basic binding site interacts selectively with the most acidic member of a suite of chiral ligands. As a consequence of this noncovalent interaction, a global absolute screw sense preference, detectable by 13C NMR, is induced in the foldamer. Addition of base, or acid, to the mixture of ligands competitively modulates their interaction with the binding site, and reversibly switches the foldamer chain between its left and right-handed conformations. As a result, the foldamer–ligand mixture behaves as a biomimetic chemical system with emergent properties, functioning as a “proton-counting” molecular device capable of providing a tunable, pH-dependent conformational response to its environment. PMID:25915163

Prediction of Protein-Protein Interaction Sites Using Electrostatic Desolvation Profiles

PubMed Central

Fiorucci, Sébastien; Zacharias, Martin

2010-01-01

Abstract Protein-protein complex formation involves removal of water from the interface region. Surface regions with a small free energy penalty for water removal or desolvation may correspond to preferred interaction sites. A method to calculate the electrostatic free energy of placing a neutral low-dielectric probe at various protein surface positions has been designed and applied to characterize putative interaction sites. Based on solutions of the finite-difference Poisson equation, this method also includes long-range electrostatic contributions and the protein solvent boundary shape in contrast to accessible-surface-area-based solvation energies. Calculations on a large set of proteins indicate that in many cases (>90%), the known binding site overlaps with one of the six regions of lowest electrostatic desolvation penalty (overlap with the lowest desolvation region for 48% of proteins). Since the onset of electrostatic desolvation occurs even before direct protein-protein contact formation, it may help guide proteins toward the binding region in the final stage of complex formation. It is interesting that the probe desolvation properties associated with residue types were found to depend to some degree on whether the residue was outside of or part of a binding site. The probe desolvation penalty was on average smaller if the residue was part of a binding site compared to other surface locations. Applications to several antigen-antibody complexes demonstrated that the approach might be useful not only to predict protein interaction sites in general but to map potential antigenic epitopes on protein surfaces. PMID:20441756

Health Science Students and Their Learning Environment: A Comparison of Perceptions of On-Site, Remote-Site, and Traditional Classroom Students

PubMed Central

Elison-Bowers, P.; Snelson, Chareen; Casa de Calvo, Mario; Thompson, Heather

2008-01-01

This study compared the responses of on-site, remote-site, and traditional classroom students on measures of student/teacher interaction, course structure, physical learning environment, and overall course enjoyment/satisfaction. The sample population consisted of students taking undergraduate courses in medical terminology at two western colleges. The survey instrument was derived from Thomerson's questionnaire, which included closed- and open-ended questions assessing perceptions of students toward their courses. Controlling for grade expectations, results revealed no significant differences among the on-site, remote-site, and traditional classroom students in any of the four cluster domains. However, a nonsignificant (and continuing) trend suggested that students preferred the traditional classroom environment. When results were controlled for age, significant differences emerged between traditional and nontraditional students on measures of student/teacher interaction, physical learning environment, and overall enjoyment/satisfaction, as nontraditional students exhibited higher scores. Students' responses to open-ended questions indicated they enjoyed the convenience of online instruction, but reported finding frustration with technology itself. PMID:18311326

Protein protein interactions: organization, cooperativity and mapping in a bottom-up Systems Biology approach

NASA Astrophysics Data System (ADS)

Keskin, Ozlem; Ma, Buyong; Rogale, Kristina; Gunasekaran, K.; Nussinov, Ruth

2005-06-01

Understanding and ultimately predicting protein associations is immensely important for functional genomics and drug design. Here, we propose that binding sites have preferred organizations. First, the hot spots cluster within densely packed 'hot regions'. Within these regions, they form networks of interactions. Thus, hot spots located within a hot region contribute cooperatively to the stability of the complex. However, the contributions of separate, independent hot regions are additive. Moreover, hot spots are often already pre-organized in the unbound (free) protein states. Describing a binding site through independent local hot regions has implications for binding site definition, design and parametrization for prediction. The compactness and cooperativity emphasize the similarity between binding and folding. This proposition is grounded in computation and experiment. It explains why summation of the interactions may over-estimate the stability of the complex. Furthermore, statistically, charge-charge coupling of the hot spots is disfavored. However, since within the highly packed regions the solvent is screened, the electrostatic contributions are strengthened. Thus, we propose a new description of protein binding sites: a site consists of (one or a few) self-contained cooperative regions. Since the residue hot spots are those conserved by evolution, proteins binding multiple partners at the same sites are expected to use all or some combination of these regions.

Radiology resident recruitment: A study of the impact of web-based information and interview day activities.

PubMed

Deloney, Linda A; Perrot, L J; Lensing, Shelly Y; Jambhekar, Kedar

2014-07-01

Residency recruitment is a critical and expensive process. A program's Web site may improve recruitment, but little is known about how applicants use program sites or what constitutes optimal content. The importance of an interview day and interactions with a program's residents has been described, but candidate preferences for various activities and schedules have not been widely reported. We investigated contemporary use and perceived utility of information provided on radiology program Web sites, as well as preferences for the interview day experience. Using an anonymous cross-sectional survey, we studied 111 candidates who were interviewed between November 1, 2012 and January 19, 2013 for a diagnostic radiology residency position at our institution. Participation in this institutional review board-approved study was entirely voluntary, and no identifying information was collected. Responses were sealed and not analyzed until after the match. A total of 70 candidates returned a completed survey (63% response rate). Optimal content considered necessary for a "complete" Web site was identified. The most important factor in deciding where to apply was geographical connection to a program. "AuntMinnie" was the most popular source of program information on social media. Candidates overwhelmingly preferred one-on-one faculty interviews but had no preference between a Saturday and weekday schedule. The ideal interview experience should include a "meet and greet" with residents off campus and a personal interview with the program director. The overall "feel" or "personality" of the program was critical to a candidate's rank order decision. Our findings offer insight into what factors make programs appealing to radiology applicants. This information will be useful to medical educators engaged in career counseling and recruitment. Copyright © 2014 AUR. Published by Elsevier Inc. All rights reserved.

The solvation structures of cellulose microfibrils in ionic liquids.

PubMed

Mostofian, Barmak; Smith, Jeremy C; Cheng, Xiaolin

2011-12-01

The use of ionic liquids for non-derivatized cellulose dissolution promises an alternative method for the thermochemical pretreatment of biomass that may be more efficient and environmentally acceptable than more conventional techniques in aqueous solution. Here, we performed equilibrium MD simulations of a cellulose microfibril in the ionic liquid 1-butyl-3-methylimidazolium chloride (BmimCl) and compared the solute structure and the solute-solvent interactions at the interface with those from corresponding simulations in water. The results indicate a higher occurrence of solvent-exposed orientations of cellulose surface hydroxymethyl groups in BmimCl than in water. Moreover, spatial and radial distribution functions indicate that hydrophilic surfaces are a preferred site of interaction between cellulose and the ionic liquid. In particular, hydroxymethyl groups on the hydrophilic fiber surface adopt a different conformation from their counterparts oriented towards the fiber's core. Furthermore, the glucose units with these solvent-oriented hydroxymethyls are surrounded by the heterocyclic organic cation in a preferred parallel orientation, suggesting a direct and distinct interaction scheme between cellulose and BmimCl.

Where's water? The many binding sites of hydantoin.

PubMed

Gruet, Sébastien; Pérez, Cristóbal; Steber, Amanda L; Schnell, Melanie

2018-02-21

Prebiotic hydantoin and its complexes with one and two water molecules are investigated using high-resolution broadband rotational spectroscopy in the 2-8 GHz frequency range. The hyperfine structure due to the nuclear quadrupole coupling of the two 14 N atoms is analysed for the monomer and the complexes. This characteristic hyperfine structure will support a definitive assignment from low frequency radioastronomy data. Experiments with H 2 18 O provide accurate experimental information on the preferred binding sites of water, which are compared with quantum-chemically calculated coordinates. In the 2-water complexes, the water molecules bind to hydantoin as a dimer instead of individually, indicating the strong water-water interactions. This information provides first insight on how hydantoin interacts with water on the molecular level.

Investigation of a Brownfield Conflict Considering the Strength of Preferences

PubMed Central

Yu, Jing; Pei, Ling-Ling

2018-01-01

By employing the Graph Model for Conflict Resolution methodology, this paper models and analyzes a brownfield conflict that occurred at the Changzhou Foreign Language School in Jiangsu, China, in 2016. This conflict made national headlines when news reports revealed that a large number of students and staff suffered from health issues after the school moved to a new site that is built on recently restored land adjacent to the original “Chang Long Chemical” block. Since stakeholders in the conflict hold different strengths of preference, a new option prioritization technique is employed to elicit both crisp preferences and the strength of preferences for the decision-makers (DMs) in the conflict. The conflict analysis result is consistent with the actual trajectory of the conflict and provides strategic insights into the conflict. More specifically, equilibrium results suggest that the firm should have been required to thoroughly clean the site, the local government should not have relocated the school, and the environmental agency and other stakeholders should have closely monitored the firm’s activities. In short, strategic insights garnered from this case study indicate that positive interactions should be fostered among the local government, the enterprise, and the public to ensure sustainable brownfield land redevelopment in the future. PMID:29495314

Interactions of small platinum clusters with the TiC(001) surface

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

Mao, Jianjun; Li, Shasha; Chu, Xingli

2015-11-14

Density functional theory calculations are used to elucidate the interactions of small platinum clusters (Pt{sub n}, n = 1–5) with the TiC(001) surface. The results are analyzed in terms of geometric, energetic, and electronic properties. It is found that a single Pt atom prefers to be adsorbed at the C-top site, while a Pt{sub 2} cluster prefers dimerization and a Pt{sub 3} cluster forms a linear structure on the TiC(001). As for the Pt{sub 4} cluster, the three-dimensional distorted tetrahedral structure and the two-dimensional square structure almost have equal stability. In contrast with the two-dimensional isolated Pt{sub 5} cluster, the adsorbed Pt{submore » 5} cluster prefers a three-dimensional structure on TiC(001). Substantial charge transfer takes place from TiC(001) surface to the adsorbed Pt{sub n} clusters, resulting in the negatively charged Pt{sub n} clusters. At last, the d-band centers of the absorbed Pt atoms and their implications in the catalytic activity are discussed.« less

Most of the tight positional conservation of transcription factor binding sites near the transcription start site reflects their co-localization within regulatory modules.

PubMed

Acevedo-Luna, Natalia; Mariño-Ramírez, Leonardo; Halbert, Armand; Hansen, Ulla; Landsman, David; Spouge, John L

2016-11-21

Transcription factors (TFs) form complexes that bind regulatory modules (RMs) within DNA, to control specific sets of genes. Some transcription factor binding sites (TFBSs) near the transcription start site (TSS) display tight positional preferences relative to the TSS. Furthermore, near the TSS, RMs can co-localize TFBSs with each other and the TSS. The proportion of TFBS positional preferences due to TFBS co-localization within RMs is unknown, however. ChIP experiments confirm co-localization of some TFBSs genome-wide, including near the TSS, but they typically examine only a few TFs at a time, using non-physiological conditions that can vary from lab to lab. In contrast, sequence analysis can examine many TFs uniformly and methodically, broadly surveying the co-localization of TFBSs with tight positional preferences relative to the TSS. Our statistics found 43 significant sets of human motifs in the JASPAR TF Database with positional preferences relative to the TSS, with 38 preferences tight (±5 bp). Each set of motifs corresponded to a gene group of 135 to 3304 genes, with 42/43 (98%) gene groups independently validated by DAVID, a gene ontology database, with FDR < 0.05. Motifs corresponding to two TFBSs in a RM should co-occur more than by chance alone, enriching the intersection of the gene groups corresponding to the two TFs. Thus, a gene-group intersection systematically enriched beyond chance alone provides evidence that the two TFs participate in an RM. Of the 903 = 43*42/2 intersections of the 43 significant gene groups, we found 768/903 (85%) pairs of gene groups with significantly enriched intersections, with 564/768 (73%) intersections independently validated by DAVID with FDR < 0.05. A user-friendly web site at http://go.usa.gov/3kjsH permits biologists to explore the interaction network of our TFBSs to identify candidate subunit RMs. Gene duplication and convergent evolution within a genome provide obvious biological mechanisms for replicating an RM near the TSS that binds a particular TF subunit. Of all intersections of our 43 significant gene groups, 85% were significantly enriched, with 73% of the significant enrichments independently validated by gene ontology. The co-localization of TFBSs within RMs therefore likely explains much of the tight TFBS positional preferences near the TSS.

Combinatorial interactions of two amino acids with a single base pair define target site specificity in plant dimeric homeodomain proteins

PubMed Central

Tron, Adriana E.; Bertoncini, Carlos W.; Palena, Claudia M.; Chan, Raquel L.; Gonzalez, Daniel H.

2001-01-01

Four groups of plant homeodomain proteins contain a dimerization motif closely linked to the homeodomain. We here show that two sunflower homeodomain proteins, Hahb-4 and HAHR1, which belong to the Hd-Zip I and GL2/Hd-Zip IV groups, respectively, show different binding preferences at a defined position of a pseudopalindromic DNA-binding site used as a target. HAHR1 shows a preference for the sequence 5′-CATT(A/T)AATG-3′, rather than 5′-CAAT(A/T)ATTG-3′, recognized by Hahb-4. To analyze the molecular basis of this behavior, we have constructed a set of mutants with exchanged residues (Phe→Ile and Ile→Phe) at position 47 of the homeodomain, together with chimeric proteins between HAHR1 and Hahb-4. The results obtained indicate that Phe47, but not Ile47, allows binding to 5′-CATT(A/T)AATG-3′. However, the preference for this sequence is determined, in addition, by amino acids located C-terminal to residue 53 of the HAHR1 homeodomain. A double mutant of Hahb-4 (Ile47→Phe/Ala54→Thr) shows the same binding behavior as HAHR1, suggesting that combinatorial interactions of amino acid residues at positions 47 and 54 of the homeodomain are involved in establishing the affinity and selectivity of plant dimeric homeodomain proteins with different DNA target sequences. PMID:11726696

Interphyletic relationships in the use of nesting cavities: mutualism, competition and amensalism among hymenopterans and vertebrates

NASA Astrophysics Data System (ADS)

Veiga, José P.; Wamiti, Wanyoike; Polo, Vicente; Muchai, Muchane

2013-09-01

Although competition is usually assumed to be the most common interaction between closely related organisms that share limiting resources, the relationships linking distant taxa that use the same nesting sites are poorly understood. In the present study, we examine the interactions among social hymenopterans (honeybees and wasps) and vertebrates in tropical ecosystems of East Africa. By analysing the preferences of these three groups for nest boxes that were empty or previously occupied by a different taxon, we try to establish whether the relationships among them are commensal, mutualistic, competitive or amensal. Vertebrates and honeybees selected nest boxes that had previously been occupied by the other, which suggests that each obtains some benefit from the other. This relationship can be considered mutualistic, although a mutual preference for each others' nests does not exclude a competitive interaction. Vertebrates and wasps preferred nest boxes not previously occupied by the other, which suggests that they compete for tree cavities. Finally, wasps seemed to completely refuse cavities previously used by honeybees, while the bees occupied cavities regardless of whether they had been previously used by wasps, an apparently amensal relationship. These results indicate that the interdependence between distantly related taxa is stronger and more complex than previously described, which may have important implications for population dynamics and community structure.

Cation-exchanged SAPO-34 for adsorption-based hydrocarbon separations: predictions from dispersion-corrected DFT calculations.

PubMed

Fischer, Michael; Bell, Robert G

2014-10-21

The influence of the nature of the cation on the interaction of the silicoaluminophosphate SAPO-34 with small hydrocarbons (ethane, ethylene, acetylene, propane, propylene) is investigated using periodic density-functional theory calculations including a semi-empirical dispersion correction (DFT-D). Initial calculations are used to evaluate which of the guest-accessible cation sites in the chabazite-type structure is energetically preferred for a set of ten cations, which comprises four alkali metals (Li(+), Na(+), K(+), Rb(+)), three alkaline earth metals (Mg(2+), Ca(2+), Sr(2+)), and three transition metals (Cu(+), Ag(+), Fe(2+)). All eight cations that are likely to be found at the SII site (centre of a six-ring) are then included in the following investigation, which studies the interaction with the hydrocarbon guest molecules. In addition to the interaction energies, some trends and peculiarities regarding the adsorption geometries are analysed, and electron density difference plots obtained from the calculations are used to gain insights into the dominant interaction types. In addition to dispersion interactions, electrostatic and polarisation effects dominate for the main group cations, whereas significant orbital interactions are observed for unsaturated hydrocarbons interacting with transition metal (TM) cations. The differences between the interaction energies obtained for pairs of hydrocarbons of interest (such as ethylene-ethane and propylene-propane) deliver some qualitative insights: if this energy difference is large, it can be expected that the material will exhibit a high selectivity in the adsorption-based separation of alkene-alkane mixtures, which constitutes a problem of considerable industrial relevance. While the calculations show that TM-exchanged SAPO-34 materials are likely to exhibit a very high preference for alkenes over alkanes, the strong interaction may render an application in industrial processes impractical due to the large amount of energy required for regeneration. In this respect, SAPOs exchanged with alkaline earth cations could provide a better balance between selectivity and energy cost of regeneration.

Reaction of hydrogen with Ag(111): binding states, minimum energy paths, and kinetics.

PubMed

Montoya, Alejandro; Schlunke, Anna; Haynes, Brian S

2006-08-31

The interaction of atomic and molecular hydrogen with the Ag(111) surface is studied using periodic density functional total-energy calculations. This paper focuses on the site preference for adsorption, ordered structures, and energy barriers for H diffusion and H recombination. Chemisorbed H atoms are unstable with respect to the H(2) molecule in all adsorption sites below monolayer coverage. The three-hollow sites are energetically the most favorable for H chemisorption. The binding energy of H to the surface decreases slightly up to one monolayer, suggesting a small repulsive H-H interaction on nonadjacent sites. Subsurface and vacancy sites are energetically less favorable for H adsorption than on-top sites. Recombination of chemisorbed H atoms leads to the formation of gas-phase H(2) with no molecular chemisorbed state. Recombination is an exothermic process and occurs on the bridge site with a pronounced energy barrier. This energy barrier is significantly higher than that inferred from experimental temperature-programmed desorption (TPD) studies. However, there is significant permeability of H atoms through the recombination energy barrier at low temperatures, thus increasing the rate constant for H(2) desorption due to quantum tunneling effects, and improving the agreement between experiment and theory.

Investigating the Surface Structure of γ-Al 2 O 3 Supported WO X Catalysts by High Field 27 Al MAS NMR and Electronic Structure Calculations

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

Wan, Chuan; Hu, Mary Y.; Jaegers, Nicholas R.

The metal-support interaction in γ-Al2O3 supported WOX catalysts is investigated by a combination of high field quantitative single pulse (SP) 27Al MAS NMR spectroscopy, 2D MQMAS, 1H-27Al CP/MAS, and electronic structure calculations. NMR allows the observation of at least seven different Al sites, including a pentahedral Al site, three different tetrahedral Al sites, and three octahedral Al sites. It is found that the penta-coordinated Al (AlP) site density decreases monotonically with an increased WOX loading while the octahedral Al (AlO) site density increases concurrently. This suggests that the Alp sites are the preferred surface anchoring positions for the WOX species.more » Importantly, the AlP site isotropic chemical shift observed for the unsupported γ-Al2O3 at about 38 ppm migrates into the octahedral region with a new isotropic chemical shift value appearing near 7 ppm when the Alp site is anchored by WOX species. Density functional theory (DFT) computational modeling of the NMR parameters on proposed cluster models is carried out to accurately interpret the dramatic chemical shift changes from which the detailed anchoring mechanisms are obtained. It is found that tungsten dimers and monomers are the preferred supported surface species on γ-Al2O3, wherein one monomeric and several dimeric structures are identified as the most likely surface anchoring structures.« less

Simultaneous Detection of c-Fos Activation from Mesolimbic and Mesocortical Dopamine Reward Sites Following Naive Sugar and Fat Ingestion in Rats.

PubMed

Dela Cruz, Julie A D; Coke, Tricia; Bodnar, Richard J

2016-08-24

This study uses cellular c-fos activation to assess effects of novel ingestion of fat and sugar on brain dopamine (DA) pathways in rats. Intakes of sugars and fats are mediated by their innate attractions as well as learned preferences. Brain dopamine, especially meso-limbic and meso-cortical projections from the ventral tegmental area (VTA), has been implicated in both of these unlearned and learned responses. The concept of distributed brain networks, wherein several sites and transmitter/peptide systems interact, has been proposed to mediate palatable food intake, but there is limited evidence empirically demonstrating such actions. Thus, sugar intake elicits DA release and increases c-fos-like immunoreactivity (FLI) from individual VTA DA projection zones including the nucleus accumbens (NAC), amygdala (AMY) and medial prefrontal cortex (mPFC) as well as the dorsal striatum. Further, central administration of selective DA receptor antagonists into these sites differentially reduce acquisition and expression of conditioned flavor preferences elicited by sugars or fats. One approach by which to determine whether these sites interacted as a distributed brain network in response to sugar or fat intake would be to simultaneous evaluate whether the VTA and its major mesotelencephalic DA projection zones (prelimbic and infralimbic mPFC, core and shell of the NAc, basolateral and central-cortico-medial AMY) as well as the dorsal striatum would display coordinated and simultaneous FLI activation after oral, unconditioned intake of corn oil (3.5%), glucose (8%), fructose (8%) and saccharin (0.2%) solutions. This approach is a successful first step in identifying the feasibility of using cellular c-fos activation simultaneously across relevant brain sites to study reward-related learning in ingestion of palatable food in rodents.

Modeling of Substitutional Site Preference in Ordered Intermetallic Alloys

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Noebe, Ronald D.; Honecy, Frank

1998-01-01

We investigate the site substitution scheme of specific alloying elements in ordered compounds and the dependence of site occupancy on compound stoichiometry, alloy concentration. This basic knowledge, and the interactions with other alloying additions are necessary in order to predict and understand the effect of various alloying schemes on the physical properties of a material, its response to various temperature treatments, and the resulting mechanical properties. Many theoretical methods can provide useful but limited insight in this area, since most techniques suffer from constraints in the type of elements and the crystallographic structures that can be modeled. With this in mind, the Bozzolo-Ferrante-Smith (BFS) method for alloys was designed to overcome these limitations, with the intent of providing an useful tool for the theoretical prediction of fundamental properties and structure of complex systems. After a brief description of the BFS method, its use for the determination of site substitution schemes for individual as well as collective alloying additions to intermetallic systems is described, including results for the concentration dependence of the lattice parameter. Focusing on B2 NiAl, FeAl and CoAl alloys, the energetics of Si, Ti, V, Cr, Fe, Co, Ni, Cu, Zr, Nb, Mo, Ru, Hf, Ta and W alloying additions are surveyed. The effect of single additions as well as the result of two simultaneous additions, discussing the interaction between additions and their influence on site preference schemes is considered. Finally, the BFS analysis is extended to ternary L1(sub 2) (Heusler phase) alloys. A comparison between experimental and theoretical results for the limited number of cases for which experimental data is available is also included.

First principles study of hydrogen behaviors in hexagonal tungsten carbide

NASA Astrophysics Data System (ADS)

Kong, Xiang-Shan; You, Yu-Wei; Liu, C. S.; Fang, Q. F.; Chen, Jun-Ling; Luo, G.-N.

2011-11-01

Understanding the behaviors of hydrogen in hexagonal tungsten carbide (WC) is of particular interest for fusion reactor design due to the presence of WC in the divertor of fusion reactors. Here, we have used first principles calculations to study the hydrogen behavior in WC. It is found that the most stable interstitial site for the hydrogen atom is the projection of the octahedral interstitial site on tungsten basal plane, followed by the site near the projection of the octahedral interstitial site on carbon basal plane. The binding energy between two interstitial hydrogen atoms is negative, suggesting that hydrogen itself is not capable of trapping another hydrogen atoms to form hydrogen molecule. The calculated results on the interaction between hydrogen and vacancy indicate that hydrogen atom is preferably trapped by vacancy defects and hydrogen molecule can not be formed in mono-vacancy. In addition, the hydrogen atom bound to carbon is only found in tungsten vacancy. We also study the migrations of hydrogen in WC and find that the interstitial hydrogen atom prefers to diffuse along the c-axis. Our studies provide some explanations for the results of the thermal desorption process of energetic hydrogen ion implanted into WC.

Prediction of protein-protein interaction sites using electrostatic desolvation profiles.

PubMed

Fiorucci, Sébastien; Zacharias, Martin

2010-05-19

Protein-protein complex formation involves removal of water from the interface region. Surface regions with a small free energy penalty for water removal or desolvation may correspond to preferred interaction sites. A method to calculate the electrostatic free energy of placing a neutral low-dielectric probe at various protein surface positions has been designed and applied to characterize putative interaction sites. Based on solutions of the finite-difference Poisson equation, this method also includes long-range electrostatic contributions and the protein solvent boundary shape in contrast to accessible-surface-area-based solvation energies. Calculations on a large set of proteins indicate that in many cases (>90%), the known binding site overlaps with one of the six regions of lowest electrostatic desolvation penalty (overlap with the lowest desolvation region for 48% of proteins). Since the onset of electrostatic desolvation occurs even before direct protein-protein contact formation, it may help guide proteins toward the binding region in the final stage of complex formation. It is interesting that the probe desolvation properties associated with residue types were found to depend to some degree on whether the residue was outside of or part of a binding site. The probe desolvation penalty was on average smaller if the residue was part of a binding site compared to other surface locations. Applications to several antigen-antibody complexes demonstrated that the approach might be useful not only to predict protein interaction sites in general but to map potential antigenic epitopes on protein surfaces. Copyright (c) 2010 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Carbohydrate–Aromatic Interactions in Proteins

PubMed Central

2015-01-01

Protein–carbohydrate interactions play pivotal roles in health and disease. However, defining and manipulating these interactions has been hindered by an incomplete understanding of the underlying fundamental forces. To elucidate common and discriminating features in carbohydrate recognition, we have analyzed quantitatively X-ray crystal structures of proteins with noncovalently bound carbohydrates. Within the carbohydrate-binding pockets, aliphatic hydrophobic residues are disfavored, whereas aromatic side chains are enriched. The greatest preference is for tryptophan with an increased prevalence of 9-fold. Variations in the spatial orientation of amino acids around different monosaccharides indicate specific carbohydrate C–H bonds interact preferentially with aromatic residues. These preferences are consistent with the electronic properties of both the carbohydrate C–H bonds and the aromatic residues. Those carbohydrates that present patches of electropositive saccharide C–H bonds engage more often in CH−π interactions involving electron-rich aromatic partners. These electronic effects are also manifested when carbohydrate–aromatic interactions are monitored in solution: NMR analysis indicates that indole favorably binds to electron-poor C–H bonds of model carbohydrates, and a clear linear free energy relationships with substituted indoles supports the importance of complementary electronic effects in driving protein–carbohydrate interactions. Together, our data indicate that electrostatic and electronic complementarity between carbohydrates and aromatic residues play key roles in driving protein–carbohydrate complexation. Moreover, these weak noncovalent interactions influence which saccharide residues bind to proteins, and how they are positioned within carbohydrate-binding sites. PMID:26561965

Carbohydrate-Aromatic Interactions in Proteins.

PubMed

Hudson, Kieran L; Bartlett, Gail J; Diehl, Roger C; Agirre, Jon; Gallagher, Timothy; Kiessling, Laura L; Woolfson, Derek N

2015-12-09

Protein-carbohydrate interactions play pivotal roles in health and disease. However, defining and manipulating these interactions has been hindered by an incomplete understanding of the underlying fundamental forces. To elucidate common and discriminating features in carbohydrate recognition, we have analyzed quantitatively X-ray crystal structures of proteins with noncovalently bound carbohydrates. Within the carbohydrate-binding pockets, aliphatic hydrophobic residues are disfavored, whereas aromatic side chains are enriched. The greatest preference is for tryptophan with an increased prevalence of 9-fold. Variations in the spatial orientation of amino acids around different monosaccharides indicate specific carbohydrate C-H bonds interact preferentially with aromatic residues. These preferences are consistent with the electronic properties of both the carbohydrate C-H bonds and the aromatic residues. Those carbohydrates that present patches of electropositive saccharide C-H bonds engage more often in CH-π interactions involving electron-rich aromatic partners. These electronic effects are also manifested when carbohydrate-aromatic interactions are monitored in solution: NMR analysis indicates that indole favorably binds to electron-poor C-H bonds of model carbohydrates, and a clear linear free energy relationships with substituted indoles supports the importance of complementary electronic effects in driving protein-carbohydrate interactions. Together, our data indicate that electrostatic and electronic complementarity between carbohydrates and aromatic residues play key roles in driving protein-carbohydrate complexation. Moreover, these weak noncovalent interactions influence which saccharide residues bind to proteins, and how they are positioned within carbohydrate-binding sites.

Weibo or WeChat? Assessing Preference for Social Networking Sites and Role of Personality Traits and Psychological Factors.

PubMed

Hou, Juan; Ndasauka, Yamikani; Pan, Xuefei; Chen, Shuangyi; Xu, Fei; Zhang, Xiaochu

2018-01-01

Research trying to understand individual difference in the use of different social networking sites (SNSs) is minimal. In the present study, we collected data from 714 college students in China (273 males) to assess how personality traits and psychological factors relate to excessive use of WeChat and Weibo. We found that excessive use of Weibo and WeChat correlated positively with neuroticism, loneliness, and external locus of control and negatively with agreeableness, social support, and social interaction. Furthermore, people that scored high on loneliness, lack of social support, and poor social interaction skills excessively used Weibo more than WeChat. These results entail that by fulfilling different needs, WeChat and Weibo attract different kinds of people; significant lesson for future development of SNSs.

Teens in the Twenty-First Century Still Prefer People over Machines: Importance of Intervention Delivery Style in Adolescent HIV/STD Prevention

ERIC Educational Resources Information Center

Pendleton, Sara M.; Stanton, Bonita; Cottrell, Lesley A.; Marshall, Sharon; Pack, Robert; Burns, James; Gibson, Catherine; Wu, Ying; Li, Xiaoming; Cole, Matthew

2007-01-01

Purpose: To assess and compare youth satisfaction with two delivery approaches to a HIV/STD risk reduction intervention targeting adolescents: an on-site, face-to-face (FTF) approach versus a long distance interactive televised (DIT) approach. Methods: A convenience sample of 571 rural adolescents ages 12-16 years who participated in an HIV/STD…

Habitat preference of freshwater snails in relation to environmental factors and the presence of the competitor snail Melanoides tuberculatus (Müller, 1774).

PubMed

Giovanelli, Alexandre; da Silva, Cesar Luiz Pinto Ayres Coelho; Leal, Geórgia Borges Eccard; Baptista, Darcílio Fernandes

2005-04-01

Our objective is to evaluate the habitat preference of freshwater snails in relation to environmental factors and the presence of the competitor snail Melanoides tuberculatus. In the first phase, snails was collected at 12 sites. This sampling sites presented a degree of organic input. In the second phase 33 sampling sites were chosen, covering a variety of lotic and lentic environments. The snail species found at Guapimirim, state of Rio de Janeiro, displayed a marked habitat preference, specially in relation to the physical characteristics of each environment. Other limiting factors for snail distribution at the studied lotic environments were the water current velocity and the amount of organic matter, mainly to Physa marmorata, M. tuberculatus, and Biomphalaria tenagophila. The absence of interactions between M. tuberculatus and another snails could be associated to the distinct spatial distribution of those species and the instability of habitats. This later factor may favor the coexistence of M. tuberculatus with B. glabrata by reduction of population density. In areas of schistosomiasis transmission some habitat modification may add to the instability of the environment, which would make room for the coexistence of M. tuberculatus and Biomphalaria spp. In this way, some of the usual measures for the control of snail hosts would prevent the extinction of populations of Biomphalaria spp. by M. tuberculatus in particular habitats.

Avian fruit preferences across a Puerto Rican forested landscape: pattern consistency and implications for seed removal.

PubMed

Carlo, Tomás A; Collazo, Jaime A; Groom, Martha J

2003-01-01

Avian fruit consumption may ensure plant reproductive success when frugivores show consistent preference patterns and effectively remove and disperse seeds. In this study we examined avian fruit preferences and their seed-removal services at five study sites in north-central Puerto Rico. At each site, we documented the diet of seven common fruit-eating avian species from February to September 1998. Using foraging observations and area-based estimates of fruit abundance, we examined preference patterns of birds. We found that 7 out of 68 fleshy-fruited plant species were responsible for most of the fruit diet of birds. Seventeen plant species were preferred and four of them were repeatedly preferred across several study sites and times by at least one avian species. Preferred plant species comprised a small percentage of fleshy fruits at each site (<15% in four out of five study sites), but showed extended phenology patterns. The quantity of seeds removed by frugivore species was not strictly related to preferences. Some frugivores showing no preference could effectively remove more seeds from plants at some locations than species exhibiting constancy in their patterns of preference. Only two frugivores, Euphonia musica and Vireo altiloquous, removed most of the seeds of plants for which they exhibited repeated preference across the landscape. Preference patterns, particularly those exhibiting consistency in space and time for plant species having prolonged fruiting periods, may have important mechanistic consequences for the persistence, succession, and regeneration of tropical plant communities.

Avian fruit preferences across a Puerto Rican forested landscape: Pattern consistency and implications for seed removal

USGS Publications Warehouse

Carlo, T.A.; Collazo, J.A.; Groom, Martha J.

2003-01-01

Avian fruit consumption may ensure plant reproductive success when frugivores show consistent preference patterns and effectively remove and disperse seeds. In this study we examined avian fruit preferences and their seed-removal services at five study sites in north-central Puerto Rico. At each site, we documented the diet of seven common fruit-eating avian species from February to September 1998. Using foraging observations and area-based estimates of fruit abundance, we examined preference patterns of birds. We found that 7 out of 68 fleshy-fruited plant species were responsible for most of the fruit diet of birds. Seventeen plant species were preferred and four of them were repeatedly preferred across several study sites and times by at least one avian species. Preferred plant species comprised a small percentage of fleshy fruits at each site (<15% in four out of five study sites), but showed extended phenology patterns. The quantity of seeds removed by frugivore species was not strictly related to preferences. Some frugivores showing no preference could effectively remove more seeds from plants at some locations than species exhibiting constancy in their patterns of preference. Only two frugivores, Euphonia musica and Vireo altiloquous, removed most of the seeds of plants for which they exhibited repeated preference across the landscape. Preference patterns, particularly those exhibiting consistency in space and time for plant species having prolonged fruiting periods, may have important mechanistic consequences for the persistence, succession, and regeneration of tropical plant communities.

Site preference of alloying elements in DO22-Ni3V phase: Phase-field and first-principles study

NASA Astrophysics Data System (ADS)

Zhang, Ding-Ni; Shangguan, Qian-Qian; Liu, Fu; Zhang, Ming-Yi

2015-07-01

Site preference of alloying elements in DO22-Ni3V phase was investigated using phase-field and first-principles method. The concentrations of alloying elements on sublattices of DO22-Ni3V phase were quantitatively studied using phase-field model based on microscopic diffusion equations. The phase-field computation results demonstrate that the concentration differences of alloying elements on the NiI and NiII site are attributed to the coordination environment difference. Host atoms Ni and substitutional ternary additions Al prefer to occupy NiI site. Antisite atoms V show site preference on the NiII site. Further reason of site preference of alloying elements on the two different Ni sites were studied using first-principles method to calculate the electronic structure of DO22-Ni3V phase. Calculation of density of states, orbitals population and charge population of the optimized Ni3V structure found that the electronic structures of NiI and NiII sites are different. Electronic structure difference, which is caused by coordination environment difference, is the essential reason for site selectivity behaviors of alloying elements on NiI and NiII sites.

On the connection between inherent DNA flexure and preferred binding of hydroxymethyluracil-containing DNA by the type II DNA-binding protein TF1.

PubMed

Grove, A; Galeone, A; Mayol, L; Geiduschek, E P

1996-07-12

TF1 is a member of the family of type II DNA-binding proteins, which also includes the bacterial HU proteins and the Escherichia coli integration host factor (IHF). Distinctive to TF1, which is encoded by the Bacillus subtilis bacteriophage SPO1, is its preferential binding to DNA in which thymine is replaced by 5-hydroxymethyluracil (hmU), as it is in the phage genome. TF1 binds to preferred sites within the phage genome and generates pronounced DNA bending. The extent to which DNA flexibility contributes to the sequence-specific binding of TF1, and the connection between hmU preference and DNA flexibility has been examined. Model flexible sites, consisting of consecutive mismatches, increase the affinity of thymine-containing DNA for TF1. In particular, tandem mismatches separated by nine base-pairs generate an increase, by orders of magnitude, in the affinity of TF1 for T-containing DNA with the sequence of a preferred TF1 binding site, and fully match the affinity of TF1 for this cognate site in hmU-containing DNA (Kd approximately 3 nM). Other placements of loops generate suboptimal binding. This is consistent with a significant contribution of site-specific DNA flexibility to complex formation. Analysis of complexes with hmU-DNA of decreasing length shows that a major part of the binding affinity is generated within a central 19 bp segment (delta G0 = 41.7 kJ mol-1) with more-distal DNA contributing modestly to the affinity (delta delta G = -0.42 kJ mol-1 bp-1 on increasing duplex length to 37 bp). However, a previously characterised thermostable and more tightly binding mutant TF1, TF1(E15G/T32I), derives most of its extra affinity from interaction with flanking DNA. We propose that inherent but sequence-dependent deformability of hmU-containing DNA underlies the preferential binding of TF1 and that TF1-induced DNA bendings is a result of distortions at two distinct sites separated by 9 bp of duplex DNA.

How Native and Alien Metal Cations Bind ATP: Implications for Lithium as a Therapeutic Agent

NASA Astrophysics Data System (ADS)

Dudev, Todor; Grauffel, Cédric; Lim, Carmay

2017-02-01

Adenosine triphosphate (ATP), the major energy currency of the cell, exists in solution mostly as ATP-Mg. Recent experiments suggest that Mg2+ interacts with the highly charged ATP triphosphate group and Li+ can co-bind with the native Mg2+ to form ATP-Mg-Li and modulate the neuronal purine receptor response. However, it is unclear how the negatively charged ATP triphosphate group binds Mg2+ and Li+ (i.e. which phosphate group(s) bind Mg2+/Li+) and how the ATP solution conformation depends on the type of metal cation and the metal-binding mode. Here, we reveal the preferred ATP-binding mode of Mg2+/Li+ alone and combined: Mg2+ prefers to bind ATP tridentately to each of the three phosphate groups, but Li+ prefers to bind bidentately to the terminal two phosphates. We show that the solution ATP conformation depends on the cation and its binding site/mode, but it does not change significantly when Li+ binds to Mg2+-loaded ATP. Hence, ATP-Mg-Li, like Mg2+-ATP, can fit in the ATP-binding site of the host enzyme/receptor, activating specific signaling pathways.

Theoretical investigation of structures and energetics of sodium adatom and its dimer on graphene: DFT study

NASA Astrophysics Data System (ADS)

Kaur, Gagandeep; Gupta, Shuchi; Rani, Pooja; Dharamvir, Keya

2015-11-01

Extensive ab initio calculations have been performed to study the energetics of a sodium (Na) atom and its dimer adsorbed on graphene using the SIESTA package Soler et al. (2002) [1] which works within a DFT(density functional theory)-GGA (generalized gradient approximation) pseudopotential framework. The adsorption energy, geometry, charge transfer, ionization potential and density of states (DOS), partial density states (PDOS) of adatom/dimer-graphene system have been calculated. After considering various sites for adsorption of Na on graphene, the center of a hexagonal ring of carbon atoms is found to be the preferred site of adsorption while the Na2 dimer prefers to rest parallel to the graphene sheet. We find insignificant energy differences among adsorption configurations involving different possible sites in parallel orientation, which implies high mobility of the dimer on the graphene sheet. We also notice only a slight distortion of the graphene sheet perpendicular to its plane upon adatom adsorption. However, some lateral displacements seen are more perceptible. Summary The adsorption energy, geometry, charge transfer, ionization potential and density of states (DOS) and PDOS of adatom/dimer-graphene system have been calculated using SIESTA package Soler et al. (2002) [1] which works within a DFT(density functional theory)-GGA (generalized gradient approximation) pseudopotential framework. Preferred site for adsorption of a sodium atom on graphene is the hollow site. For the Na dimer adsorption, we found that horizontal orientation is favored over the vertical one. From DOS plots, it is clear that graphene's states are nearly unaffected by the adsorption of Na adatom and Interaction between sodium and graphene is predominantly ionic

Zwitterionic versus canonical amino acids over the various defects in zeolites: A two-layer ONIOM calculation

PubMed Central

Yang, Gang; Zhou, Lijun

2014-01-01

Defects are often considered as the active sites for chemical reactions. Here a variety of defects in zeolites are used to stabilize zwitterionic glycine that is not self-stable in gas phase; in addition, effects of acidic strengths and zeolite channels on zwitterionic stabilization are demonstrated. Glycine zwitterions can be stabilized by all these defects and energetically prefer to canonical structures over Al and Ga Lewis acidic sites rather than Ti Lewis acidic site, silanol and titanol hydroxyls. For titanol (Ti-OH), glycine interacts with framework Ti and hydroxyl sites competitively, and the former with Lewis acidity predominates. The transformations from canonical to zwitterionic glycine are obviously more facile over Al and Ga Lewis acidic sites than over Ti Lewis acidic site, titanol and silanol hydroxyls. Charge transfers that generally increase with adsorption energies are found to largely decide the zwitterionic stabilization effects. Zeolite channels play a significant role during the stabilization process. In absence of zeolite channels, canonical structures predominate for all defects; glycine zwitterions remain stable over Al and Ga Lewis acidic sites and only with synergy of H-bonding interactions can exist over Ti Lewis acidic site, while automatically transform to canonical structures over silanol and titanol hydroxyls. PMID:25307449

Non-additive benefit or cost? Disentangling the indirect effects that occur when plants bearing extrafloral nectaries and honeydew-producing insects share exotic ant mutualists.

PubMed

Savage, Amy M; Rudgers, Jennifer A

2013-06-01

In complex communities, organisms often form mutualisms with multiple different partners simultaneously. Non-additive effects may emerge among species linked by these positive interactions. Ants commonly participate in mutualisms with both honeydew-producing insects (HPI) and their extrafloral nectary (EFN)-bearing host plants. Consequently, HPI and EFN-bearing plants may experience non-additive benefits or costs when these groups co-occur. The outcomes of these interactions are likely to be influenced by variation in preferences among ants for honeydew vs. nectar. In this study, a test was made for non-additive effects on HPI and EFN-bearing plants resulting from sharing exotic ant guards. Preferences of the dominant exotic ant species for nectar vs. honeydew resources were also examined. Ant access, HPI and nectar availability were manipulated on the EFN-bearing shrub, Morinda citrifolia, and ant and HPI abundances, herbivory and plant growth were assessed. Ant-tending behaviours toward HPI across an experimental gradient of nectar availability were also tracked in order to investigate mechanisms underlying ant responses. The dominant ant species, Anoplolepis gracilipes, differed from less invasive ants in response to multiple mutualists, with reductions in plot-wide abundances when nectar was reduced, but no response to HPI reduction. Conversely, at sites where A. gracilipes was absent or rare, abundances of less invasive ants increased when nectar was reduced, but declined when HPI were reduced. Non-additive benefits were found at sites dominated by A. gracilipes, but only for M. citrifolia plants. Responses of HPI at these sites supported predictions of the non-additive cost model. Interestingly, the opposite non-additive patterns emerged at sites dominated by other ants. It was demonstrated that strong non-additive benefits and costs can both occur when a plant and herbivore share mutualist partners. These findings suggest that broadening the community context of mutualism studies can reveal important non-additive effects and increase understanding of the dynamics of species interactions.

Monitoring Ras Interactions with the Nucleotide Exchange Factor Son of Sevenless (Sos) Using Site-specific NMR Reporter Signals and Intrinsic Fluorescence*

PubMed Central

Vo, Uybach; Vajpai, Navratna; Flavell, Liz; Bobby, Romel; Breeze, Alexander L.; Embrey, Kevin J.; Golovanov, Alexander P.

2016-01-01

The activity of Ras is controlled by the interconversion between GTP- and GDP-bound forms partly regulated by the binding of the guanine nucleotide exchange factor Son of Sevenless (Sos). The details of Sos binding, leading to nucleotide exchange and subsequent dissociation of the complex, are not completely understood. Here, we used uniformly 15N-labeled Ras as well as [13C]methyl-Met,Ile-labeled Sos for observing site-specific details of Ras-Sos interactions in solution. Binding of various forms of Ras (loaded with GDP and mimics of GTP or nucleotide-free) at the allosteric and catalytic sites of Sos was comprehensively characterized by monitoring signal perturbations in the NMR spectra. The overall affinity of binding between these protein variants as well as their selected functional mutants was also investigated using intrinsic fluorescence. The data support a positive feedback activation of Sos by Ras·GTP with Ras·GTP binding as a substrate for the catalytic site of activated Sos more weakly than Ras·GDP, suggesting that Sos should actively promote unidirectional GDP → GTP exchange on Ras in preference of passive homonucleotide exchange. Ras·GDP weakly binds to the catalytic but not to the allosteric site of Sos. This confirms that Ras·GDP cannot properly activate Sos at the allosteric site. The novel site-specific assay described may be useful for design of drugs aimed at perturbing Ras-Sos interactions. PMID:26565026

First Principle and Experimental Study for Site Preferences of Formability Improved Alloying Elements in Mg Crystal

NASA Astrophysics Data System (ADS)

Zeng, Ying; Jiang, Bin; Shi, Ouling; Quan, Gaofen; Al-Ezzi, Salih; Pan, FuSheng

2018-07-01

Some alloying elements (Al, Er, Gd, Li, Mn, Sn, Y, Zn) were proved recently by calculations or experiments to improve the formability of Mg alloys, but ignoring their site preference in Mg crystals during the calculated process. A crystallographic model was built via first principle calculations to predict the site preferences of these elements. Regularities between doping elements and site preferences were summarized. Meanwhile, in the basis of the crystallographic model, a series of formulas were deduced combining the diffraction law. It predicted that a crystal plane with abnormal XRD peak intensity of the Mg-based solid solutions, compared to that of the pure Mg, prefers to possess solute atoms. Thus, three single-phase solid solution alloys were then prepared through an original In-situ Solution Treatment, and their XRD patterns were compared. Finally, the experiment further described the site preferences of these solute atoms in Mg crystal, verifying the calculation results.

First Principle and Experimental Study for Site Preferences of Formability Improved Alloying Elements in Mg Crystal

NASA Astrophysics Data System (ADS)

Zeng, Ying; Jiang, Bin; Shi, Ouling; Quan, Gaofen; Al-Ezzi, Salih; Pan, FuSheng

2018-03-01

Some alloying elements (Al, Er, Gd, Li, Mn, Sn, Y, Zn) were proved recently by calculations or experiments to improve the formability of Mg alloys, but ignoring their site preference in Mg crystals during the calculated process. A crystallographic model was built via first principle calculations to predict the site preferences of these elements. Regularities between doping elements and site preferences were summarized. Meanwhile, in the basis of the crystallographic model, a series of formulas were deduced combining the diffraction law. It predicted that a crystal plane with abnormal XRD peak intensity of the Mg-based solid solutions, compared to that of the pure Mg, prefers to possess solute atoms. Thus, three single-phase solid solution alloys were then prepared through an original In-situ Solution Treatment, and their XRD patterns were compared. Finally, the experiment further described the site preferences of these solute atoms in Mg crystal, verifying the calculation results.

Exploring the Counteracting Mechanism of Trehalose on Urea Conferred Protein Denaturation: A Molecular Dynamics Simulation Study.

PubMed

Paul, Subrata; Paul, Sandip

2015-07-30

To provide the underlying mechanism of the inhibiting effect of trehalose on the urea denatured protein, we perform classical molecular dynamics simulations of N-methylacetamide (NMA) in aqueous urea and/or trehalose solution. The site-site radial distribution functions and hydrogen bond properties indicate in binary urea solution the replacement of NMA-water hydrogen bonds by NMA-urea hydrogen bonds. On the other hand, in ternary urea and trehalose solution, trehalose does not replace the NMA-urea hydrogen bonds significantly; rather, it forms hydrogen bonds with the NMA molecule. The calculation of a preferential interaction parameter shows that, at the NMA surface, trehalose molecules are preferred and the preference for urea decreases slightly in ternary solution with respect to the binary solution. The exclusion of urea molecules in the ternary urea-NMA-trehalose system causes alleviation in van der Waals interaction energy between urea and NMA molecules. Our findings also reveal the following: (a) trehalose and urea induced second shell collapse of water structure, (b) a reduction in the mean trehalose cluster size in ternary solution, and (c) slowing down of translational motion of solution species in the presence of osmolytes. Implications of these results for the molecular explanations of the counteracting mechanism of trehalose on urea induced protein denaturation are discussed.

[Features of binding of proflavine to DNA at different DNA-ligand concentration ratios].

PubMed

Berezniak, E G; gladkovskaia, N A; Khrebtova, A S; Dukhopel'nikov, E V; Zinchenko, A V

2009-01-01

The binding of proflavine to calf thymus DNA has been studied using the methods of differential scanning calorimetry and spectrophotometry. It was shown that proflavine can interact with DNA by at least 3 binding modes. At high DNA-ligand concentration ratios (P/D), proflavine intercalates into both GC- and AT-sites, with a preference to GC-rich sequences. At low P/D ratios proflavine interacts with DNA by the external binding mode. From spectrophotometric concentration dependences, the parameters of complexing of proflavine with DNA were calculated. Thermodynamic parameters of DNA melting were calculated from differential scanning calorimetry data.

Radioligand Recognition of Insecticide Targets.

PubMed

Casida, John E

2018-04-04

Insecticide radioligands allow the direct recognition and analysis of the targets and mechanisms of toxic action critical to effective and safe pest control. These radioligands are either the insecticides themselves or analogs that bind at the same or coupled sites. Preferred radioligands and their targets, often in both insects and mammals, are trioxabicyclooctanes for the γ-aminobutyric acid (GABA) receptor, avermectin for the glutamate receptor, imidacloprid for the nicotinic receptor, ryanodine and chlorantraniliprole for the ryanodine receptor, and rotenone or pyridaben for NADH + ubiquinone oxidoreductase. Pyrethroids and other Na + channel modulator insecticides are generally poor radioligands due to lipophilicity and high nonspecific binding. For target site validation, the structure-activity relationships competing with the radioligand in the binding assays should be the same as that for insecticidal activity or toxicity except for rapidly detoxified or proinsecticide analogs. Once the radioligand assay is validated for relevance, it will often help define target site modifications on selection of resistant pest strains, selectivity between insects and mammals, and interaction with antidotes and other chemicals at modulator sites. Binding assays also serve for receptor isolation and photoaffinity labeling to characterize the interactions involved.

Weibo or WeChat? Assessing Preference for Social Networking Sites and Role of Personality Traits and Psychological Factors

PubMed Central

Hou, Juan; Ndasauka, Yamikani; Pan, Xuefei; Chen, Shuangyi; Xu, Fei; Zhang, Xiaochu

2018-01-01

Research trying to understand individual difference in the use of different social networking sites (SNSs) is minimal. In the present study, we collected data from 714 college students in China (273 males) to assess how personality traits and psychological factors relate to excessive use of WeChat and Weibo. We found that excessive use of Weibo and WeChat correlated positively with neuroticism, loneliness, and external locus of control and negatively with agreeableness, social support, and social interaction. Furthermore, people that scored high on loneliness, lack of social support, and poor social interaction skills excessively used Weibo more than WeChat. These results entail that by fulfilling different needs, WeChat and Weibo attract different kinds of people; significant lesson for future development of SNSs. PMID:29755384

Theoretical study of adsorption of organic phosphines on transition metal surfaces

NASA Astrophysics Data System (ADS)

Lou, Shujie; Jiang, Hong

2018-04-01

The adsorption properties of organic phosphines on transition metal (TM) surfaces (Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au) have been studied to explore the possibility of building novel heterogeneous chiral catalytic systems based on organic phosphines. Preferred adsorption sites, adsorption energies and surface electronic structures of a selected set of typical organic phosphines adsorbed on TM surfaces are calculated with density-functional theory to obtain a systematic understanding on the nature of adsorption interactions. All organic phosphines considered are found to chemically adsorb on these TM surfaces with the atop site as the most preferred one, and the TM-P bond is formed via the lone-pair electrons of the P atom and the directly contacted TM atom. These findings imply that it is indeed possible to build heterogeneous chiral catalytic systems based on organic phosphines adsorbed on TM surfaces, which, however, requires a careful design of molecular structure of organic phosphines.

Using Pure Cultures to Define the Site Preference of Nitrous Oxide Produced by Microbial Nitrification and Denitrification

NASA Astrophysics Data System (ADS)

Sutka, R. L.; Breznak, J. A.; Ostrom, N. E.; Ostrom, P. H.; Gandhi, H.

2004-12-01

Defining the site preference of nitrous oxide (N2O) produced in pure culture studies is crucial to interpreting field data. We have previously demonstrated that the intramolecular distribution of nitrogen isotopes (isotopomers) can be used to differentiate N2O produced by nitrifier denitrification and nitrification in cultures of Nitrosomonas europaea. Here, we have expanded on our initial results and evaluated the isotopomeric composition of N2O produced during nitrification and nitrifier denitrification with cultures of Nitrosospira multiformis. In addition, we have analyzed N2O produced during methanotrophic nitrification, denitrification, and fungal denitrification. To evaluate N2O production during nitrification and nitrifier denitrification, we compared the site preference of N2O formed as a result of nitrite reduction and hydroxylamine oxidation with Nitrosomonas europaea and Nitrosospira multiformis. The average site preference of N2O produced by hydroxylamine oxidation was similar for Nitrosomonas europaea (33.0 ± 3.5 ‰ ) and Nitrosospira multiformis (33.1 ± 4.2 ‰ ). Nitrous oxide produced by nitrifier-denitrification by Nitrosomonas europaea and Nitrosospira multiformis had a similar site preference of - 1.4 ± 4.4 ‰ and - 1.1 ± 2.6 ‰ respectively. The results indicate that it is possible to differentiate between N2O produced by nitrite reduction and hydroxylamine oxidation by ammonia oxidizing bacteria. Methanotrophic nitrification was evaluated by analyzing the N2O produced during hydroxylamine oxidation in concentrated cell suspensions of two methane oxidizing bacteria. The site preference of N2O produced by the two methane oxidizers, Methylococcus capsulatus Bath and Methylosinus trichosporium was 31.8 ± 4.7 ‰ and 33.0 ± 4.5 ‰ respectively. The results indicate that a site preference of 33 ‰ is applicable for nitrification regardless of whether a methane oxidizer or ammonia oxidizer is involved in the reaction. To determine the site preference of N2O produced during denitrification we used concentrated cell suspensions of two organisms (Pseudomonas chlororaphis and Pseudomonas aureofaciens) that lack N2O reductase. The site preference of N2O produced during nitrite reduction was similar for P. chlororaphis (0.3 ± 2.7 ‰ ) and P. aureofaciens (- 0.3 ± 1.7 ‰ ). The results indicate that the site preference of N2O produced during nitrite reduction is 0 ‰ regardless of whether the organism is a denitrifier or nitrifier. Fungal denitrification was investigated using pure cultures of Fusarium oxysporum and Cylindrocarpon tonkinense. The site preference of N2O produced during nitrite reduction was similar for the cultures with an average site preference of 34.7 ± 2.2 ‰ for Fusarium oxysporum and 29.7 ± 1.7 ‰ for Cylindrocarpon tonkinense. The data indicate that fungal denitrification and bacterial denitrification can be distinguished based on site preference. The results from all of the pure culture studies indicate that isotopomers can be used to apportion bacterial nitrification and denitrification and in field studies.

Client Proteins and Small Molecule Inhibitors Display Distinct Binding Preferences for Constitutive and Stress-Induced HSP90 Isoforms and Their Conformationally Restricted Mutants

PubMed Central

Lee, Sunmin; Tsutsumi, Shinji; Yim, Kendrick; Rivas, Candy; Alarcon, Sylvia; Schwartz, Harvey; Khamit-Kush, Kofi; Scroggins, Bradley T.; Beebe, Kristin; Trepel, Jane B.; Neckers, Len

2015-01-01

The two cytosolic/nuclear isoforms of the molecular chaperone HSP90, stress-inducible HSP90α and constitutively expressed HSP90β, fold, assemble and maintain the three-dimensional structure of numerous client proteins. Because many HSP90 clients are important in cancer, several HSP90 inhibitors have been evaluated in the clinic. However, little is known concerning possible unique isoform or conformational preferences of either individual HSP90 clients or inhibitors. In this report, we compare the relative interaction strength of both HSP90α and HSP90β with the transcription factors HSF1 and HIF1α, the kinases ERBB2 and MET, the E3-ubiquitin ligases KEAP1 and RHOBTB2, and the HSP90 inhibitors geldanamycin and ganetespib. We observed unexpected differences in relative client and drug preferences for the two HSP90 isoforms, with HSP90α binding each client protein with greater apparent affinity compared to HSP90β, while HSP90β bound each inhibitor with greater relative interaction strength compared to HSP90α. Stable HSP90 interaction was associated with reduced client activity. Using a defined set of HSP90 conformational mutants, we found that some clients interact strongly with a single, ATP-stabilized HSP90 conformation, only transiently populated during the dynamic HSP90 chaperone cycle, while other clients interact equally with multiple HSP90 conformations. These data suggest different functional requirements among HSP90 clientele that, for some clients, are likely to be ATP-independent. Lastly, the two inhibitors examined, although sharing the same binding site, were differentially able to access distinct HSP90 conformational states. PMID:26517842

Measuring familiarity for natural environments through visual images

Treesearch

William E. Hammitt

1979-01-01

An on-site visual preference methodology involving a pre-and-post rating of bog landscape photographs is discussed. Photographs were rated for familiarity as well as preference. Preference was shown to be closely related to familiarity, assuming visitors had the opportunity to view the scenes during the on-site hiking engagement. Scenes rated high on preference were...

Equilibrium defects and solute site preferences in intermetallics: I. thermodynamics

NASA Astrophysics Data System (ADS)

Collins, Gary S.; Zacate, Matthew O.

2001-03-01

A model was developed to describe equilibrium defects and site preferences of dilute solute atoms in compounds having the CsCl and Ni_2Al3 structures. Equilibrium defects considered were combinations of elementary point defects that preserve the composition. Equilibria among possible defect combinations were combined with appropriate equations of constraint to obtain defect concentrations as a function of temperature and possible deviation from the stoichiometric composition. As an application, site-energies of defects and solutes in AB and A_2B_3) systems were estimated using Miedema's empirical model, with A=(Ni, Pd, Pt) and B= (Al, Ga, In). Dominant equilibrium defects in the respective systems were found to be the "triple defect" (2V_A+ A_B) and "octal defect" (5V_A+ 3A_B). Site preferences were found to depend on concentrations of intrinsic defects as well as on site-energy differences, and results reveal how preferences generally depend on temperature and composition. Consider solute S which, based on site energies, prefers to replace atom B. It is found that S always occupies B-sites in B-deficient alloys. In B-rich alloys, however, S may or may not occupy B-sites, depending on site-energy differences and the formation energies of equilibrium defects. For a solute that prefers to replace atom A, analogous results are obtained but with A replacing B in the three preceding sentences. This work was supported in part by the NSF under grant DMR 96-12306.

Monitoring Ras Interactions with the Nucleotide Exchange Factor Son of Sevenless (Sos) Using Site-specific NMR Reporter Signals and Intrinsic Fluorescence.

PubMed

Vo, Uybach; Vajpai, Navratna; Flavell, Liz; Bobby, Romel; Breeze, Alexander L; Embrey, Kevin J; Golovanov, Alexander P

2016-01-22

The activity of Ras is controlled by the interconversion between GTP- and GDP-bound forms partly regulated by the binding of the guanine nucleotide exchange factor Son of Sevenless (Sos). The details of Sos binding, leading to nucleotide exchange and subsequent dissociation of the complex, are not completely understood. Here, we used uniformly (15)N-labeled Ras as well as [(13)C]methyl-Met,Ile-labeled Sos for observing site-specific details of Ras-Sos interactions in solution. Binding of various forms of Ras (loaded with GDP and mimics of GTP or nucleotide-free) at the allosteric and catalytic sites of Sos was comprehensively characterized by monitoring signal perturbations in the NMR spectra. The overall affinity of binding between these protein variants as well as their selected functional mutants was also investigated using intrinsic fluorescence. The data support a positive feedback activation of Sos by Ras·GTP with Ras·GTP binding as a substrate for the catalytic site of activated Sos more weakly than Ras·GDP, suggesting that Sos should actively promote unidirectional GDP → GTP exchange on Ras in preference of passive homonucleotide exchange. Ras·GDP weakly binds to the catalytic but not to the allosteric site of Sos. This confirms that Ras·GDP cannot properly activate Sos at the allosteric site. The novel site-specific assay described may be useful for design of drugs aimed at perturbing Ras-Sos interactions. © 2016 by The American Society for Biochemistry and Molecular Biology, Inc.

Assessing Preference for Social Interactions

ERIC Educational Resources Information Center

Clay, Casey J.; Samaha, Andrew L.; Bloom, Sarah E.; Bogoev, Bistra K.; Boyle, Megan A.

2013-01-01

We examined a procedure to assess preference for social interactions in individuals with intellectual and developmental disabilities. Preferences were identified in five individuals using a paired-choice procedure in which participants approached therapists who provided different forms of social interactions. A subsequent tracking test showed that…

Correspondence between Preference Assessment Outcomes and Stimulus Reinforcer Value for Social Interactions

ERIC Educational Resources Information Center

Davis, Tonya N.; Hodges, Abby; Weston, Regan; Hogan, Emily; Padilla-Mainor, Kristen

2017-01-01

Preferred forms of social interaction were identified using a paired-stimulus format in which two 3-5 s videos of the experimenter providing the social interaction to the participant were presented. Reinforcer efficacy of the high-, medium-, and low-preferred interactions was evaluated using a progressive-ratio schedule to determine the amount of…

Ontogenetic and sex-based differences in habitat preferences and site fidelity of White's seahorse Hippocampus whitei.

PubMed

Harasti, D; Martin-Smith, K; Gladstone, W

2014-11-01

The aim of this study was to determine and compare habitat preferences for male and female adult and juvenile White's seahorse Hippocampus whitei and assess their movements and site fidelity over 4 years. Data were collected from three sites along 1.5 km of estuarine shoreline in Port Stephens, New South Wales, Australia, from 2006 to 2009 using H. whitei that had been tagged with visible implant fluorescent elastomer. Relative availability of 12 habitats and habitat preferences of H. whitei was determined, based on the habitat that H. whitei used as a holdfast. Hippocampus whitei occurred in nine different habitats; adults preferred sponge and soft coral Dendronephthya australis habitats with no difference between male and female habitat preferences whilst juveniles preferred gorgonian Euplexaura sp. habitat. There was a significant preference by adults for D. australis colonies with height >40 cm and avoidance of colonies <20 cm. Neither adults nor juveniles used sand or the seagrasses Zostera muelleri subsp. capricorni and Halophila ovalis. Hippocampus whitei showed cryptic behaviour with c. 50% of adult sightings cryptic and c. 75% for juveniles with crypsis occurring predominantly in Sargassum sp. for adults and Euplexaura sp. habitat for juveniles. Within sites, females moved significantly longer distances (maximum of 70 m) than males (maximum of 38 m) over 20 months. Strong site fidelity was displayed by H. whitei with males persisting at the same site for up to 56 months and females for 49 months and no H. whitei moved between sites. The longest period that an H. whitei was recorded on the same holdfast was 17 months for a male and 10 months for a female. As this species displays strong site fidelity, specific habitat preferences and has a limited distribution, future management needs to minimize the risk of habitat disturbance as loss of key habitats could have a negative effect on species abundance and distribution. © 2014 The Fisheries Society of the British Isles.

Rodent-Mediated Interactions Among Seed Species of Differing Quality in a Shrubsteppe Ecosystem

USGS Publications Warehouse

Beard, Karen H.; Faulhaber, Craig A.; Howe, Frank P.; Edwards, Thomas C.

2013-01-01

Interactions among seeds, mediated by granivorous rodents, are likely to play a strong role in shrubsteppe ecosystem restoration. Past studies typically consider only pairwise interactions between preferred and less preferred seed species, whereas rangeland seedings are likely to contain more than 2 seed species, potentially leading to complex interactions. We examined how the relative proportion of seeds in a 3-species polyculture changes rodent seed selectivity (i.e., removal) and indirect interactions among seeds. We presented 2 rodent species, Peromyscus maniculatus (deer mice) and Perognathus parvus (pocket mice), in arenas with 3-species seed mixtures that varied in the proportion of a highly preferred, moderately preferred, and least preferred seed species, based on preferences determined in this study. We then conducted a field experiment in a pocket mouse—dominated ecosystem with the same 3-species seed mixtures in both “treated” (reduced shrub and increased forb cover) and “untreated” shrubsteppe. In the arena experiment, we found that rodents removed more of the highly preferred seed when the proportions of all 3 seeds were equal. Moderately preferred seeds experienced increased removal when the least preferred seed was in highest proportion. Removal of the least preferred seed increased when the highly preferred seed was in highest proportion. In the field experiment, results were similar to those from the arena experiment and did not differ between treated and untreated shrubsteppe areas. Though our results suggest that 3-species mixtures induce complex interactions among seeds, managers applying these results to restoration efforts should carefully consider the rodent community present and the potential fate of removed seeds.

Simultaneously learning DNA motif along with its position and sequence rank preferences through expectation maximization algorithm.

PubMed

Zhang, ZhiZhuo; Chang, Cheng Wei; Hugo, Willy; Cheung, Edwin; Sung, Wing-Kin

2013-03-01

Although de novo motifs can be discovered through mining over-represented sequence patterns, this approach misses some real motifs and generates many false positives. To improve accuracy, one solution is to consider some additional binding features (i.e., position preference and sequence rank preference). This information is usually required from the user. This article presents a de novo motif discovery algorithm called SEME (sampling with expectation maximization for motif elicitation), which uses pure probabilistic mixture model to model the motif's binding features and uses expectation maximization (EM) algorithms to simultaneously learn the sequence motif, position, and sequence rank preferences without asking for any prior knowledge from the user. SEME is both efficient and accurate thanks to two important techniques: the variable motif length extension and importance sampling. Using 75 large-scale synthetic datasets, 32 metazoan compendium benchmark datasets, and 164 chromatin immunoprecipitation sequencing (ChIP-Seq) libraries, we demonstrated the superior performance of SEME over existing programs in finding transcription factor (TF) binding sites. SEME is further applied to a more difficult problem of finding the co-regulated TF (coTF) motifs in 15 ChIP-Seq libraries. It identified significantly more correct coTF motifs and, at the same time, predicted coTF motifs with better matching to the known motifs. Finally, we show that the learned position and sequence rank preferences of each coTF reveals potential interaction mechanisms between the primary TF and the coTF within these sites. Some of these findings were further validated by the ChIP-Seq experiments of the coTFs. The application is available online.

Selection Rule of Preferred Doping Site for n-Type Oxides

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

Li, C.; Li, J.; Li, S. S.

2012-06-25

Using first-principles calculations and analysis, we show that to create shallow n-type dopants in oxides, anion site doping is preferred for more covalent oxides such as SnO{sub 2} and cation site doping is preferred for more ionic oxides such as ZnO. This is because for more ionic oxides, the conduction band minimum (CBM) state actually contains a considerable amount of O 3s orbitals, thus anion site doping can cause large perturbation on the CBM and consequently produces deeper donor levels. We also show that whether it is cation site doping or anion site doping, the oxygen-poor condition should always bemore » used.« less

Applying geographic profiling used in the field of criminology for predicting the nest locations of bumble bees.

PubMed

Suzuki-Ohno, Yukari; Inoue, Maki N; Ohno, Kazunori

2010-07-21

We tested whether geographic profiling (GP) can predict multiple nest locations of bumble bees. GP was originally developed in the field of criminology for predicting the area where an offender most likely resides on the basis of the actual crime sites and the predefined probability of crime interaction. The predefined probability of crime interaction in the GP model depends on the distance of a site from an offender's residence. We applied GP for predicting nest locations, assuming that foraging and nest sites were the crime sites and the offenders' residences, respectively. We identified the foraging and nest sites of the invasive species Bombus terrestris in 2004, 2005, and 2006. We fitted GP model coefficients to the field data of the foraging and nest sites, and used GP with the fitting coefficients. GP succeeded in predicting about 10-30% of actual nests. Sensitivity analysis showed that the predictability of the GP model mainly depended on the coefficient value of buffer zone, the distance at the mode of the foraging probability. GP will be able to predict the nest locations of bumble bees in other area by using the fitting coefficient values measured in this study. It will be possible to further improve the predictability of the GP model by considering food site preference and nest density. (c) 2010 Elsevier Ltd. All rights reserved.

Phase Structure and Site Preference Behavior of Ternary Alloying Additions to PdTi and PtTi Shape-Memory Alloys

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Mosca, Hugo O.; Noebe, Ronald D.

2006-01-01

The phasc structure and concentration dependence of the lattice parameter and energy of formation of ternary Pd-'I-X and Pt-Ti-X alloys for a large number of ternary alloying additions X (X = Na, Mg, Al, Si, Sc. V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Y, Zr, Nb, Mo, Tc, Ru, Rh, Ag, Cd, Hf, Ta, W, Re, Os, Ir) are investigated with an atomistic modeling approach. In addition, a detailed description of the site preference behavior of such additions showing that the elements can be grouped according to their absolute preference for a specific site, regardless of concentration, or preference for available sites in the deficient sublattice is provided.

WatAA: Atlas of Protein Hydration. Exploring synergies between data mining and ab initio calculations.

PubMed

Černý, Jiří; Schneider, Bohdan; Biedermannová, Lada

2017-07-14

Water molecules represent an integral part of proteins and a key determinant of protein structure, dynamics and function. WatAA is a newly developed, web-based atlas of amino-acid hydration in proteins. The atlas provides information about the ordered first hydration shell of the most populated amino-acid conformers in proteins. The data presented in the atlas are drawn from two sources: experimental data and ab initio quantum-mechanics calculations. The experimental part is based on a data-mining study of a large set of high-resolution protein crystal structures. The crystal-derived data include 3D maps of water distribution around amino-acids and probability of occurrence of each of the identified hydration sites. The quantum mechanics calculations validate and extend this primary description by optimizing the water position for each hydration site, by providing hydrogen atom positions and by quantifying the interaction energy that stabilizes the water molecule at the particular hydration site position. The calculations show that the majority of experimentally derived hydration sites are positioned near local energy minima for water, and the calculated interaction energies help to assess the preference of water for the individual hydration sites. We propose that the atlas can be used to validate water placement in electron density maps in crystallographic refinement, to locate water molecules mediating protein-ligand interactions in drug design, and to prepare and evaluate molecular dynamics simulations. WatAA: Atlas of Protein Hydration is freely available without login at .

Effects of intraguild predators on nest-site selection by prey.

PubMed

Huang, Wen-San; Pike, David A

2012-01-01

Nest-site selection involves tradeoffs between the risk of predation (on females and/or nests) and nest-site quality (microenvironment), and consequently suitable nesting sites are often in limited supply. Interactions with "classical" predators (e.g., those not competing for shared resources) can strongly influence nest-site selection, but whether intraguild predation also influences this behavior is unknown. We tested whether risk of predation from an intraguild predator [the diurnal scincid lizard Eutropis (Mabuya) longicaudata] influences nest-site selection by its prey (the nocturnal gecko Gekko hokouensis) on Orchid Island, Taiwan. These two species putatively compete for shared resources, including invertebrate prey and nesting microhabitat, but the larger E. longicaudata also predates G. hokouensis (but not its hard-shelled eggs). Both species nested within a concrete wall containing a series of drainage holes that have either one ("closed-in") or two openings ("open"). In allopatry, E. longicaudata preferred to nest within holes that were plugged by debris (thereby protecting eggs from water intrusion), whereas G. hokouensis selected holes that were open at both ends (facilitating escape from predators). When we experimentally excluded E. longicaudata from its preferred nesting area, G. hokouensis not only nested in higher abundances, but also modified its nest-site selection, such that communal nesting was more prevalent and both open and closed-in holes were used equally. Egg viability was unaffected by the choice of hole type, but was reduced slightly (by 7%) in the predator exclusion area (presumably due to higher local incubation temperatures). Our field experiment demonstrates that intraguild predators can directly influence the nest density of prey by altering maternal nest-site selection behavior, even when the predator and prey are active at different times of day and the eggs are not at risk of predation.

Atomistic Modeling of Pd Site Preference in NiTi

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Noebe, Ronald D.; Mosca, Hugo O.

2004-01-01

An analysis of the site subsitution behavior of Pd in NiTi was performed using the BFS method for alloys. Through a combination of Monte Carlo simulations and detailed atom-by-atom energetic analyses of various computational cells, representing compositions of NiTi with up to 10 at% Pd, a detailed understanding of site occupancy of Pd in NiTi was revealed. Pd subsituted at the expense of Ni in a NiTi alloy will prefer the Ni-sites. Pd subsituted at the expense of Ti shows a very weak preference for Ti-sites that diminishes as the amount of Pd in the alloy increases and as the temperature increases.

End-Stopping Predicts Curvature Tuning along the Ventral Stream

PubMed Central

Hartmann, Till S.; Livingstone, Margaret S.

2017-01-01

Neurons in primate inferotemporal cortex (IT) are clustered into patches of shared image preferences. Functional imaging has shown that these patches are activated by natural categories (e.g., faces, body parts, and places), artificial categories (numerals, words) and geometric features (curvature and real-world size). These domains develop in the same cortical locations across monkeys and humans, which raises the possibility of common innate mechanisms. Although these commonalities could be high-level template-based categories, it is alternatively possible that the domain locations are constrained by low-level properties such as end-stopping, eccentricity, and the shape of the preferred images. To explore this, we looked for correlations among curvature preference, receptive field (RF) end-stopping, and RF eccentricity in the ventral stream. We recorded from sites in V1, V4, and posterior IT (PIT) from six monkeys using microelectrode arrays. Across all visual areas, we found a tendency for end-stopped sites to prefer curved over straight contours. Further, we found a progression in population curvature preferences along the visual hierarchy, where, on average, V1 sites preferred straight Gabors, V4 sites preferred curved stimuli, and many PIT sites showed a preference for curvature that was concave relative to fixation. Our results provide evidence that high-level functional domains may be mapped according to early rudimentary properties of the visual system. SIGNIFICANCE STATEMENT The macaque occipitotemporal cortex contains clusters of neurons with preferences for categories such as faces, body parts, and places. One common question is how these clusters (or “domains”) acquire their cortical position along the ventral stream. We and other investigators previously established an fMRI-level correlation among these category domains, retinotopy, and curvature preferences: for example, in inferotemporal cortex, face- and curvature-preferring domains show a central visual field bias whereas place- and rectilinear-preferring domains show a more peripheral visual field bias. Here, we have found an electrophysiological-level explanation for the correlation among domain preference, curvature, and retinotopy based on neuronal preference for short over long contours, also called end-stopping. PMID:28100746

End-Stopping Predicts Curvature Tuning along the Ventral Stream.

PubMed

Ponce, Carlos R; Hartmann, Till S; Livingstone, Margaret S

2017-01-18

Neurons in primate inferotemporal cortex (IT) are clustered into patches of shared image preferences. Functional imaging has shown that these patches are activated by natural categories (e.g., faces, body parts, and places), artificial categories (numerals, words) and geometric features (curvature and real-world size). These domains develop in the same cortical locations across monkeys and humans, which raises the possibility of common innate mechanisms. Although these commonalities could be high-level template-based categories, it is alternatively possible that the domain locations are constrained by low-level properties such as end-stopping, eccentricity, and the shape of the preferred images. To explore this, we looked for correlations among curvature preference, receptive field (RF) end-stopping, and RF eccentricity in the ventral stream. We recorded from sites in V1, V4, and posterior IT (PIT) from six monkeys using microelectrode arrays. Across all visual areas, we found a tendency for end-stopped sites to prefer curved over straight contours. Further, we found a progression in population curvature preferences along the visual hierarchy, where, on average, V1 sites preferred straight Gabors, V4 sites preferred curved stimuli, and many PIT sites showed a preference for curvature that was concave relative to fixation. Our results provide evidence that high-level functional domains may be mapped according to early rudimentary properties of the visual system. The macaque occipitotemporal cortex contains clusters of neurons with preferences for categories such as faces, body parts, and places. One common question is how these clusters (or "domains") acquire their cortical position along the ventral stream. We and other investigators previously established an fMRI-level correlation among these category domains, retinotopy, and curvature preferences: for example, in inferotemporal cortex, face- and curvature-preferring domains show a central visual field bias whereas place- and rectilinear-preferring domains show a more peripheral visual field bias. Here, we have found an electrophysiological-level explanation for the correlation among domain preference, curvature, and retinotopy based on neuronal preference for short over long contours, also called end-stopping. Copyright © 2017 the authors 0270-6474/17/370648-12$15.00/0.

Risk perception, future land use and stewardship: comparison of attitudes about Hanford Site and Idaho National Engineering and Environmental Laboratory.

PubMed

Burger, J; Sanchez, J; Roush, D; Gochfeld, M

2001-04-01

With the ending of the Cold War, the Department of Energy (DOE) is evaluating mission, future land use and stewardship of departmental facilities. This paper compares the environmental concerns and future use preferences of 351 people interviewed at Lewiston, Idaho, about the Hanford Site and Idaho National Engineering and Environmental Laboratory (INEEL), two of DOE's largest sites. Although most subjects lived closer to Hanford than INEEL, most resided in the same state as INEEL. Therefore their economic interests might be more closely allied with INEEL, while their health concerns might be more related to Hanford. Few lived close enough to either site to be directly affected economically. We test the null hypotheses that there are no differences in environmental concerns and future land-use preferences as a function of DOE site, sex, age and education. When asked to list their major concerns about the sites, more people listed human health and safety, and environmental concerns about Hanford compared to INEEL. When asked to list their preferred future land uses, 49% of subjects did not have any for INEEL, whereas only 35% did not know for Hanford. The highest preferred land uses for both sites were as a National Environmental Research Park (NERP), and for camping, hunting, hiking, and fishing. Except for returning the land to the tribes and increased nuclear storage, subjects rated all future uses as more preferred at INEEL than Hanford. Taken together, these data suggest that the people interviewed know more about Hanford, are more concerned about Hanford, rate recreational uses and NERP as their highest preferred land use, and feel that INEEL is more suited for most land uses than Handford. Overall rankings for future land uses were remarkably similar between the sites, indicating that for these stakeholders, DOE lands should be preserved for research and recreation. These preferences should be taken into account when planning for long-term stewardship at these two DOE sites.

The influence of lip form on incisal display with lips in repose on the esthetic preferences of dentists and lay people.

PubMed

Kim, Jee; Topolski, Richard; Dickinson, Douglas; Ramos, Van

2017-09-01

Information is lacking for viewer preferences for incisal display with lips in repose. The purpose of this online survey was to establish measurement parameters to classify and define a lip form and to evaluate the influence of lip form on dentists' and laypersons' preferences for the amount of incisal display with lips in repose. Computer-generated male and female models were created using 3 different lip forms each, straight, moderate, and high. Three images of these models (frontal full face, zoomed-in frontal around the mouth, and oblique zoomed-in image of the mouth) were arranged in an interactive survey that was disseminated on the Websites Facebook, Instagram, DentalTown and by word-of-mouth. Respondents manipulated the incisal display of all 3 images in unison, using a slide bar, and the resulting incisal display was measured in millimeters and served as the primary dependent measure. Survey demographic data were obtained from an online survey site. Data were assessed for skewness, kurtosis, and outliers and analyzed with 5-way ANOVA: 2 sex levels for model, 2 levels for sex of respondent, 3 levels for lip height, 3 levels for occupation, and 5 levels of ethnicity, with multiple comparisons corrected with Bonferroni adjustments and post hoc comparisons performed using the Scheffé test (α=.05 for all comparisons). A total of 1039 individuals consented to the study. A final sample size of 687 respondents was obtained after excluding 352 who failed to complete the survey. The results indicated that lip form affected the esthetic perception of incisal display significantly (P<.001), with a preference for a greater amount of incisal display corresponding with increasing lip forms. Sex of the model was also significant, with greater incisal display being preferred for female faces. A significant difference was found for respondents' ethnicity, with African Americans generally preferring smaller incisal displays than other ethnic groups. No other main effects were found to be statistically significant. Only 2 interactions were shown to be statistically significant. Post hoc tests examining the interaction between lip form and sex of model showed a preference for greater incisal displays for female faces with high lip forms. A 3-way interaction was observed between lip form, sex of respondent, and occupation. Significant differences were identified for the 3 different lip forms for both sexes of models. As the lip form changed from straight to moderate to high, there was a preference for increased incisal display. Incisal display preferences for male and female models were the same for all respondents, except for the high lip form, for which a greater amount of incisal display was preferred for the female model. Sex and occupation of respondent failed to produce main effects. Respondents' ethnicity was shown to be statistically significant, with African Americans generally preferring shorter incisal displays. Copyright © 2016 Editorial Council for the Journal of Prosthetic Dentistry. Published by Elsevier Inc. All rights reserved.

Non-additive benefit or cost? Disentangling the indirect effects that occur when plants bearing extrafloral nectaries and honeydew-producing insects share exotic ant mutualists

PubMed Central

Savage, Amy M.; Rudgers, Jennifer A.

2013-01-01

Background and Aims In complex communities, organisms often form mutualisms with multiple different partners simultaneously. Non-additive effects may emerge among species linked by these positive interactions. Ants commonly participate in mutualisms with both honeydew-producing insects (HPI) and their extrafloral nectary (EFN)-bearing host plants. Consequently, HPI and EFN-bearing plants may experience non-additive benefits or costs when these groups co-occur. The outcomes of these interactions are likely to be influenced by variation in preferences among ants for honeydew vs. nectar. In this study, a test was made for non-additive effects on HPI and EFN-bearing plants resulting from sharing exotic ant guards. Preferences of the dominant exotic ant species for nectar vs. honeydew resources were also examined. Methods Ant access, HPI and nectar availability were manipulated on the EFN-bearing shrub, Morinda citrifolia, and ant and HPI abundances, herbivory and plant growth were assessed. Ant-tending behaviours toward HPI across an experimental gradient of nectar availability were also tracked in order to investigate mechanisms underlying ant responses. Key Results The dominant ant species, Anoplolepis gracilipes, differed from less invasive ants in response to multiple mutualists, with reductions in plot-wide abundances when nectar was reduced, but no response to HPI reduction. Conversely, at sites where A. gracilipes was absent or rare, abundances of less invasive ants increased when nectar was reduced, but declined when HPI were reduced. Non-additive benefits were found at sites dominated by A. gracilipes, but only for M. citrifolia plants. Responses of HPI at these sites supported predictions of the non-additive cost model. Interestingly, the opposite non-additive patterns emerged at sites dominated by other ants. Conclusions It was demonstrated that strong non-additive benefits and costs can both occur when a plant and herbivore share mutualist partners. These findings suggest that broadening the community context of mutualism studies can reveal important non-additive effects and increase understanding of the dynamics of species interactions. PMID:23609021

Distinguishing nitrous oxide production from nitrification and denitrification on the basis of isotopomer abundances.

PubMed

Sutka, R L; Ostrom, N E; Ostrom, P H; Breznak, J A; Gandhi, H; Pitt, A J; Li, F

2006-01-01

The intramolecular distribution of nitrogen isotopes in N2O is an emerging tool for defining the relative importance of microbial sources of this greenhouse gas. The application of intramolecular isotopic distributions to evaluate the origins of N2O, however, requires a foundation in laboratory experiments in which individual production pathways can be isolated. Here we evaluate the site preferences of N2O produced during hydroxylamine oxidation by ammonia oxidizers and by a methanotroph, ammonia oxidation by a nitrifier, nitrite reduction during nitrifier denitrification, and nitrate and nitrite reduction by denitrifiers. The site preferences produced during hydroxylamine oxidation were 33.5 +/- 1.2 per thousand, 32.5 +/- 0.6 per thousand, and 35.6 +/- 1.4 per thousand for Nitrosomonas europaea, Nitrosospira multiformis, and Methylosinus trichosporium, respectively, indicating similar site preferences for methane and ammonia oxidizers. The site preference of N2O from ammonia oxidation by N. europaea (31.4 +/- 4.2 per thousand) was similar to that produced during hydroxylamine oxidation (33.5 +/- 1.2 per thousand) and distinct from that produced during nitrifier denitrification by N. multiformis (0.1 +/- 1.7 per thousand), indicating that isotopomers differentiate between nitrification and nitrifier denitrification. The site preferences of N2O produced during nitrite reduction by the denitrifiers Pseudomonas chlororaphis and Pseudomonas aureofaciens (-0.6 +/- 1.9 per thousand and -0.5 +/- 1.9 per thousand, respectively) were similar to those during nitrate reduction (-0.5 +/- 1.9 per thousand and -0.5 +/- 0.6 per thousand, respectively), indicating no influence of either substrate on site preference. Site preferences of approximately 33 per thousand and approximately 0 per thousand are characteristic of nitrification and denitrification, respectively, and provide a basis to quantitatively apportion N2O.

Site Preference of Ternary Alloying Additions to AuTi

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Mosca, Hugo O.; Noebe, Ronald D.

2006-01-01

Atomistic modeling of the site substitution behavior of several alloying additions, namely. Na, Mg, Al, Si. Sc, V, Cr, Mn. Fe, Co, Ni, Cu, Zn, Y, Zr. Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, Hf, Ta, W, Re, Os, Ir, and Pt in B2 TiAu is reported. The 30 elements can be grouped according to their absolute preference for a specific site, regardless of concentration, or preference for available sites in the deficient sublattice. Results of large scale simulations are also presented, distinguishing between additions that remain in solution from those that precipitate a second phase.

Influence of substrate modification and C-terminal truncation on the active site structure of substrate-bound heme oxygenase from Neisseriae meningitidis; A 1H NMR study†

PubMed Central

Peng, Dungeng; Satterlee, James D.; Ma, Li-Hua; Dallas, Jerry L.; Smith, Kevin M.; Zhang, Xuhong; Sato, Michihiko; La Mar, Gerd N.

2011-01-01

Heme oxygenase, HO, from the pathogenic bacterium N. meningitidis, NmHO, which secures host iron, shares many properties with mammalian HOs, but also exhibits some key differences. The crystal structure appears more compact and the crystal-undetected C-terminus interacts with substrate in solution. The unique nature of substrate-protein, specifically pyrrole-I/II-helix-2, peripheral interactions in NmHO are probed by 2D 1H NMR to reveal unique structural features controlling substrate orientation. The thermodynamics of substrate orientational isomerism are mapped for substrates with individual vinyl → methyl → hydrogen substitutions and with enzyme C-terminal deletions. NmHO exhibits significantly stronger orientational preference, reflecting much stronger and selective pyrrole-I/II interactions with the protein matrix, than in mammalian HOs. Thus, replacing bulky vinyls with hydrogens results in a 180° rotation of substrate about the α,γ-meso axis in the active site. A "collapse" of the substrate pocket as substrate size decreases is reflected in movement of helix-2 toward the substrate as indicated by significant and selective increased NOESY cross peak intensity, increase in steric Fe-CN tilt reflected in the orientation of the major magnetic axis, and decrease in steric constraints controlling the rate of aromatic ring reorientation. The active site of NmHO appears "stressed" for native protohemin and its "collapse" upon replacing vinyls by hydrogen leads to a factor ~102 increase in substrate affinity. Interaction of the C-terminus with the active site destabilizes the crystallographic protohemin orientation by ~0.7 kcal/mol, which is consistent with optimizing the His207-Asp27 H-bond. Implications of the active site "stress" for product release are discussed. PMID:21870860

Structural basis of DNA bending and oriented heterodimer binding by the basic leucine zipper domains of Fos and Jun.

PubMed

Leonard, D A; Rajaram, N; Kerppola, T K

1997-05-13

Interactions among transcription factors that bind to separate sequence elements require bending of the intervening DNA and juxtaposition of interacting molecular surfaces in an appropriate orientation. Here, we examine the effects of single amino acid substitutions adjacent to the basic regions of Fos and Jun as well as changes in sequences flanking the AP-1 site on DNA bending. Substitution of charged amino acid residues at positions adjacent to the basic DNA-binding domains of Fos and Jun altered DNA bending. The change in DNA bending was directly proportional to the change in net charge for all heterodimeric combinations between these proteins. Fos and Jun induced distinct DNA bends at different binding sites. Exchange of a single base pair outside of the region contacted in the x-ray crystal structure altered DNA bending. Substitution of base pairs flanking the AP-1 site had converse effects on the opposite directions of DNA bending induced by homodimers and heterodimers. These results suggest that Fos and Jun induce DNA bending in part through electrostatic interactions between amino acid residues adjacent to the basic region and base pairs flanking the AP-1 site. DNA bending by Fos and Jun at inverted binding sites indicated that heterodimers bind to the AP-1 site in a preferred orientation. Mutation of a conserved arginine within the basic regions of Fos and transversion of the central C:G base pair in the AP-1 site to G:C had complementary effects on the orientation of heterodimer binding and DNA bending. The conformational variability of the Fos-Jun-AP-1 complex may contribute to its functional versatility at different promoters.

Technology support in nursing education: clickers in the classroom.

PubMed

Berry, Janice

2009-01-01

Research has shown that the present generation of students has a preference for digital literacy, experiential learning, interactivity, and immediacy; therefore, greater use of technology is being brought into university courses to aid in student involvement. Student Response Systems, called clickers, were incorporated as a teaching methodology to enhance student interaction and learning in a didactic pediatric nursing course. This course was taught over Interactive Television (ITV) with students at a distant site as well as face to face, creating the challenge of whole-class engagement. Clickers were used to actively engage students at both sites simultaneously and give immediate feedback to students regarding understanding of lecture material. Clickers also allowed small-group problem solving of questions. Exam grades and level of participation in case studies were monitored and exam scores and final scores were compared to those of a previous class. Student t-tests demonstrated that one of three course exams and final course grades were significantly higher for the students who used clickers in the classroom. Satisfaction feedback also supported the use of clickers as a tool to engage students and enhance learning outcomes.

Structure-affinity relationships for the binding of actinomycin D to DNA

NASA Astrophysics Data System (ADS)

Gallego, José; Ortiz, Angel R.; de Pascual-Teresa, Beatriz; Gago, Federico

1997-03-01

Molecular models of the complexes between actinomycin D and 14 different DNA hexamers were built based on the X-ray crystal structure of the actinomycin-d(GAAGCTTC)2 complex. The DNA sequences included the canonical GpC binding step flanked by different base pairs, nonclassical binding sites such as GpG and GpT, and sites containing 2,6-diamino- purine. A good correlation was found between the intermolecular interaction energies calculated for the refined complexes and the relative preferences of actinomycin binding to standard and modified DNA. A detailed energy decomposition into van der Waals and electrostatic components for the interactions between the DNA base pairs and either the chromophore or the peptidic part of the antibiotic was performed for each complex. The resulting energy matrix was then subjected to principal component analysis, which showed that actinomycin D discriminates among different DNA sequences by an interplay of hydrogen bonding and stacking interactions. The structure-affinity relationships for this important antitumor drug are thus rationalized and may be used to advantage in the design of novel sequence-specific DNA-binding agents.

Interactive Marine Spatial Planning: Siting Tidal Energy Arrays around the Mull of Kintyre

PubMed Central

Alexander, Karen A.; Janssen, Ron; Arciniegas, Gustavo; O'Higgins, Timothy G.; Eikelboom, Tessa; Wilding, Thomas A.

2012-01-01

The rapid development of the offshore renewable energy sector has led to an increased requirement for Marine Spatial Planning (MSP) and, increasingly, this is carried out in the context of the ‘ecosystem approach’ (EA) to management. We demonstrate a novel method to facilitate implementation of the EA. Using a real-time interactive mapping device (touch-table) and stakeholder workshops we gathered data and facilitated negotiation of spatial trade-offs at a potential site for tidal renewable energy off the Mull of Kintyre (Scotland). Conflicts between the interests of tidal energy developers and commercial and recreational users of the area were identified, and use preferences and concerns of stakeholders were highlighted. Social, cultural and spatial issues associated with conversion of common pool to private resource were also revealed. The method identified important gaps in existing spatial data and helped to fill these through interactive user inputs. The workshops developed a degree of consensus between conflicting users on the best areas for potential development suggesting that this approach should be adopted during MSP. PMID:22253865

SELMAP - SELEX affinity landscape MAPping of transcription factor binding sites using integrated microfluidics

PubMed Central

Chen, Dana; Orenstein, Yaron; Golodnitsky, Rada; Pellach, Michal; Avrahami, Dorit; Wachtel, Chaim; Ovadia-Shochat, Avital; Shir-Shapira, Hila; Kedmi, Adi; Juven-Gershon, Tamar; Shamir, Ron; Gerber, Doron

2016-01-01

Transcription factors (TFs) alter gene expression in response to changes in the environment through sequence-specific interactions with the DNA. These interactions are best portrayed as a landscape of TF binding affinities. Current methods to study sequence-specific binding preferences suffer from limited dynamic range, sequence bias, lack of specificity and limited throughput. We have developed a microfluidic-based device for SELEX Affinity Landscape MAPping (SELMAP) of TF binding, which allows high-throughput measurement of 16 proteins in parallel. We used it to measure the relative affinities of Pho4, AtERF2 and Btd full-length proteins to millions of different DNA binding sites, and detected both high and low-affinity interactions in equilibrium conditions, generating a comprehensive landscape of the relative TF affinities to all possible DNA 6-mers, and even DNA10-mers with increased sequencing depth. Low quantities of both the TFs and DNA oligomers were sufficient for obtaining high-quality results, significantly reducing experimental costs. SELMAP allows in-depth screening of hundreds of TFs, and provides a means for better understanding of the regulatory processes that govern gene expression. PMID:27628341

DNA probes for monitoring dynamic and transient molecular encounters on live cell membranes

NASA Astrophysics Data System (ADS)

You, Mingxu; Lyu, Yifan; Han, Da; Qiu, Liping; Liu, Qiaoling; Chen, Tao; Sam Wu, Cuichen; Peng, Lu; Zhang, Liqin; Bao, Gang; Tan, Weihong

2017-05-01

Cells interact with the extracellular environment through molecules expressed on the membrane. Disruption of these membrane-bound interactions (or encounters) can result in disease progression. Advances in super-resolution microscopy have allowed membrane encounters to be examined, however, these methods cannot image entire membranes and cannot provide information on the dynamic interactions between membrane-bound molecules. Here, we show a novel DNA probe that can transduce transient membrane encounter events into readable cumulative fluorescence signals. The probe, which translocates from one anchor site to another, mimicking motor proteins, is realized through a toehold-mediated DNA strand displacement reaction. Using this probe, we successfully monitored rapid encounter events of membrane lipid domains using flow cytometry and fluorescence microscopy. Our results show a preference for encounters within the same lipid domains.

DFT calculations for Au adsorption onto a reduced TiO2 (110) surface with the coexistence of Cl

NASA Astrophysics Data System (ADS)

Tada, Kohei; Sakata, Kohei; Yamada, Satoru; Okazaki, Kazuyuki; Kitagawa, Yasutaka; Kawakami, Takashi; Yamanaka, Shusuke; Okumura, Mitsutaka

2014-02-01

Residual chlorines, which originate from HAuCl4, enhance the aggregation of gold (Au) nanoparticles and clusters, preventing the generation of highly active supported Au catalysts. However, the detailed mechanism of residual-chlorine-promoted aggregation of Au is unknown. Herein to investigate this mechanism, density functional theory (DFT) calculations of Au and Cl adsorption onto a reduced rutile TiO2 (110) surface were performed using a generalised gradient approximation Perdew, Burke, and Ernzerhof formula (GGA-PBE) functional and plane-wave basis. Although both Au and Cl atoms prefer to mono-absorb onto oxygen defect sites, Cl atoms have a stronger absorption onto a reduced TiO2 (110) surface, abbreviated as rTiO2 (110) in the following, than Au atoms. Additionally, co-adsorption of a Cl atom and a Au atom or Au nanorod onto a rTiO2 surface was investigated; Cl adsorption onto an oxygen defect site weakens the interaction between a Au atom or Au nanorod and rTiO2 (110) surface. The calculation results suggest that the depletion of interaction between Au and rTiO2 surface is due to strong interaction between Cl atoms at oxygen defect sites and neighbouring bridging oxygen (OB) atoms.

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

Cada, Glenn F; Bevelhimer, Mark S

The development of hydrokinetic (HK) energy projects is under consideration at over 150 sites in large rivers in the United States, including the Mississippi, Ohio, Tennessee, and Atchafalaya Rivers. These waterbodies support numerous fish species that might interact with the HK projects in a variety of ways, e.g., by attraction to or avoidance of project structures. Although many fish species inhabit these rivers (about 172 species in the Mississippi River alone), not all of them will encounter the HK projects. Some species prefer low-velocity, backwater habitats rather than the high-velocity, main channel areas that would be the best sites formore » HK. Other, riverbank-oriented species are weak swimmers or too small to inhabit the main channel for significant periods of time. Some larger, main channel fish species are not known to be attracted to structures. Based on a consideration of habitat preferences, size/swim speed, and behavior, fish species that are most likely to be attracted to HK structures in the main channel include carps, suckers, catfish, white bass, striped bass, smallmouth bass, spotted bass, and sauger. Proper siting of the project in order to avoid sensitive fish populations, backwater and fish nursery habitat areas, and fish migration corridors will likely minimize concerns about fish attraction to or avoidance of HK structures.« less

Computational Optimization and Characterization of Molecularly Imprinted Polymers

NASA Astrophysics Data System (ADS)

Terracina, Jacob J.

Molecularly imprinted polymers (MIPs) are a class of materials containing sites capable of selectively binding to the imprinted target molecule. Computational chemistry techniques were used to study the effect of different fabrication parameters (the monomer-to-target ratios, pre-polymerization solvent, temperature, and pH) on the formation of the MIP binding sites. Imprinted binding sites were built in silico for the purposes of better characterizing the receptor - ligand interactions. Chiefly, the sites were characterized with respect to their selectivities and the heterogeneity between sites. First, a series of two-step molecular mechanics (MM) and quantum mechanics (QM) computational optimizations of monomer -- target systems was used to determine optimal monomer-to-target ratios for the MIPs. Imidazole- and xanthine-derived target molecules were studied. The investigation included both small-scale models (one-target) and larger scale models (five-targets). The optimal ratios differed between the small and larger scales. For the larger models containing multiple targets, binding-site surface area analysis was used to evaluate the heterogeneity of the sites. The more fully surrounded sites had greater binding energies. Molecular docking was then used to measure the selectivities of the QM-optimized binding sites by comparing the binding energies of the imprinted target to that of a structural analogue. Selectivity was also shown to improve as binding sites become more fully encased by the monomers. For internal sites, docking consistently showed selectivity favoring the molecules that had been imprinted via QM geometry optimizations. The computationally imprinted sites were shown to exhibit size-, shape-, and polarity-based selectivity. This represented a novel approach to investigate the selectivity and heterogeneity of imprinted polymer binding sites, by applying the rapid orientation screening of MM docking to the highly accurate QM-optimized geometries. Next, we sought to computationally construct and investigate binding sites for their enantioselectivity. Again, a two-step MM [special characters removed] QM optimization scheme was used to "computationally imprint" chiral molecules. Using docking techniques, the imprinted binding sites were shown to exhibit an enantioselective preference for the imprinted molecule over its enantiomer. Docking of structurally similar chiral molecules showed that the sites computationally imprinted with R- or S-tBOC-tyrosine were able to differentiate between R- and S-forms of other tyrosine derivatives. The cross-enantioselectivity did not hold for chiral molecules that did not share the tyrosine H-bonding functional group orientations. Further analysis of the individual monomer - target interactions within the binding site led us to conclude that H-bonding functional groups that are located immediately next to the target's chiral center, and therefore spatially fixed relative to the chiral center, will have a stronger contribution to the enantioselectivity of the site than those groups separated from the chiral center by two or more rotatable bonds. These models were the first computationally imprinted binding sites to exhibit this enantioselective preference for the imprinted target molecules. Finally, molecular dynamics (MD) was used to quantify H-bonding interactions between target molecules, monomers, and solvents representative of the pre-polymerization matrix. It was found that both target dimerization and solvent interference decrease the number of monomer - target H-bonds present. Systems were optimized via simulated annealing to create binding sites that were then subjected to molecular docking analysis. Docking showed that the presence of solvent had a detrimental effect on the sensitivity and selectivity of the sites, and that solvents with more H-bonding capabilities were more disruptive to the binding properties of the site. Dynamic simulations also showed that increasing the temperature of the solution can significantly decrease the number of H-bonds formed between the targets and monomers. It is believed that the monomer - target complexes formed within the pre-polymerization matrix are translated into the selective binding cavities formed during polymerization. Elucidating the nature of these interactions in silico improves our understanding of MIPs, ultimately allowing for more optimized sensing materials.

Correspondence between Video CD-ROM and Community-Based Job Preferences for Individuals with Developmental Disabilities

ERIC Educational Resources Information Center

Ellerd, David A.; Morgan, Robert L.; Salzberg, Charles L.

2006-01-01

This study examined correspondence in selections of job preference across a video CD-ROM assessment program, community jobs observed during employment site visits, and photographs of employment sites. For 20 participants ages 18 - 22 with developmental disabilities, the video CD-ROM program was initially administered to identify preferred jobs,…

Teacher Preferences for Alternative School Site Administrative Models

ERIC Educational Resources Information Center

Hewitt, Paul M.; Denny, George S.; Pijanowski, John C.

2012-01-01

Public school teachers with high leadership potential who stated that they had no interest in being school principals were surveyed on their attitudes about six alternative school site administrative organizational models. Of the 391 teachers surveyed, 53% identified the Co-Principal model as the preferred school site administrative structure. In…

Specific interactions between mycobacterial FtsZ protein and curcumin derivatives: Molecular docking and ab initio molecular simulations

NASA Astrophysics Data System (ADS)

Fujimori, Mitsuki; Sogawa, Haruki; Ota, Shintaro; Karpov, Pavel; Shulga, Sergey; Blume, Yaroslav; Kurita, Noriyuki

2018-01-01

Filamentous temperature-sensitive Z (FtsZ) protein plays essential role in bacteria cell division, and its inhibition prevents Mycobacteria reproduction. Here we adopted curcumin derivatives as candidates of novel inhibitors and investigated their specific interactions with FtsZ, using ab initio molecular simulations based on protein-ligand docking, classical molecular mechanics and ab initio fragment molecular orbital (FMO) calculations. Based on FMO calculations, we specified the most preferable site of curcumin binding to FtsZ and highlighted the key amino acid residues for curcumin binding at an electronic level. The result will be useful for proposing novel inhibitors against FtsZ based on curcumin derivatives.

When avoidance leads to approach: how ear preference interacts with neuroticism to predict disinhibited approach.

PubMed

Jackson, Chris J

2008-07-01

A series of eight studies focuses on how the avoidance system represented by neuroticism can lead to disinhibited approach tendencies. Based on research which argues that hemispheric preferences predispose the left hemisphere to fast action goal formation, and contralateral pathways between ear and brain, it is proposed that (a) people with a right ear preference will engage in fast action goal formation and (b) disinhibited approach results from neurotic people who reduce anxiety by means of fast action goal formation. Study 1 provides evidence from telesales operators of a link between self-rated ear preference and objective ear preference and provides evidence that disinhibited approach is predicted by a neuroticismxear preference interaction. Studies 2, 3, and 4 provide evidence that ear preference is related to other measures of objective aural preference and action goal formation. Studies 5, 6, 7, and 8 provide evidence that the neuroticismxear preference interaction predicts a variety of different disinhibited approach tendencies.

Concurrent choice for social interaction and amphetamine using conditioned place preference in rats: effects of age and housing condition.

PubMed

Yates, Justin R; Beckmann, Joshua S; Meyer, Andrew C; Bardo, Michael T

2013-05-01

Social interaction can serve as a natural reward that attenuates drug reward in rats; however, it is unknown if age or housing conditions alter the choice between social interaction and drug. Individually- and pair-housed adolescent and adult male rats were tested using conditioned place preference (CPP) in separate experiments in which: (1) social interaction was conditioned against no social interaction; (2) amphetamine (AMPH; 1mg/kg, s.c.) was conditioned against saline; or (3) social interaction was conditioned against AMPH. Social interaction CPP was obtained only in individually-housed adolescents, whereas AMPH CPP was obtained in both individually-housed adolescents and adults; however, the effect of AMPH was not statistically significant in pair-housed adults. When allowed to choose concurrently between compartments paired with either social interaction or AMPH, individually-housed adolescents preferred the compartment paired with social interaction, whereas pair-housed adolescents preferred the compartment paired with AMPH. Regardless of housing condition, adults showed a similar preference for the compartments paired with either social interaction or AMPH. Although some caution is needed in interpreting cross-experiment comparisons, the overall results suggest that individually-housed adolescents were most sensitive to the rewarding effect of social interaction, and this hypersensitivity to social reward effectively competed with AMPH reward. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

Structure-wise discrimination of adenine and guanine by proteins on the basis of their nonbonded interactions.

PubMed

Usha, S; Selvaraj, S

2015-01-01

We have analyzed the nonbonded interactions of the structurally similar moieties, adenine and guanine forming complexes with proteins. The results comprise (a) the amino acid-ligand atom preferences, (b) solvent accessibility of ligand atoms before and after complex formation with proteins, and (c) preferred amino acid residue atoms involved in the interactions. We have observed that the amino acid preferences involved in the hydrogen bonding interactions vary for adenine and guanine. The structural variation between the purine atoms is clearly reflected by their burial tendency in the solvent environment. Correlation of the mean amino acid preference values show the variation that exists between adenine and guanine preferences of all the amino acid residues. All our observations provide evidence for the discriminating nature of the proteins in recognizing adenine and guanine.

Effects of Positive and Negative Adult-Child Interactions on Children's Social Preference

ERIC Educational Resources Information Center

Redd, William H.; And Others

1975-01-01

Studied the effects of positive and negative interaction on the performance of preschool and elementary school children and their preferences for the adults associated with each type of interaction. (Author/SDH)

Neutron diffraction studies of some rare earth-transition metal deuterides

NASA Astrophysics Data System (ADS)

James, W. J.

1984-04-01

Neutron diffraction studies of the ternary alloy system Y6(Fel-xMnx)23 reveal that the unusual magnetic behavior upon substitution of Mn or Fe into the end members, is a consequence of atomic ordering wherein there is strong site preference of Mn for the f sub 2 sites and of Fe for the f sub 1 sites. In the Mn-rich compositions, Fe is found to have no spontaneous moments. Therefore, the long range magnetic ordering arises solely from Mn-Mn interactions. Upon substitution of Mn into the Fe-rich ternaries, the Fe moments are considerably reduced. Neutron diffraction studies of Y6Mn23D23 show that a transition occurs below 180K from a fcc structure to a primitive tetragonal structure, space group P4/mmm with the onset of antiferromagnetic ordering. The Mn moments are directed along the c-axis. The transition probably results from atomic ordering of the D atoms at low temperature which induces c axis magnetic ordering. The question of the appropriate space group of LaNi4.5Al0.5D4.5, P6/mmm or P3/m has been resolved by a careful refinement and analysis of neutron diffraction data. The preferred space group is P6/mmm. Neutron powder diffraction and thermal magnetization measurements on small single crystals of ErNi3, ErCo3, and ErFe3 (space group R3m) show that the magnetocrystalline properties are a consequence of competing local site anisotropies between the two non-equivalent crystallographic sites of Er and two of the three non-equivalent sites of the 3d-transition metal.

Modeling the Binding of Neurotransmitter Transporter Inhibitors with Molecular Dynamics and Free Energy Calculations

NASA Astrophysics Data System (ADS)

Jean, Bernandie

The monoamine transporter (MAT) proteins responsible for the reuptake of the neurotransmitter substrates, dopamine, serotonin, and norepinephrine, are drug targets for the treatment of psychiatric disorders including depression, anxiety, and attention deficit hyperactivity disorder. Small molecules that inhibit these proteins can serve as useful therapeutic agents. However, some dopamine transporter (DAT) inhibitors, such as cocaine and methamphetamine, are highly addictive and abusable. Efforts have been made to develop small molecules that will inhibit the transporters and elucidate specific binding site interactions. This work provides knowledge of molecular interactions associated with MAT inhibitors by offering an atomistic perspective that can guide designs of new pharmacotherapeutics with enhanced activity. The work described herein evaluates intermolecular interactions using computational methods to reveal the mechanistic detail of inhibitors binding in the DAT. Because cocaine recognizes the extracellular-facing or outward-facing (OF) DAT conformation and benztropine recognizes the intracellular-facing or inward-facing (IF) conformation, it was postulated that behaviorally "typical" (abusable, locomotor psychostimulant) inhibitors stabilize the OF DAT and "atypical" (little or no abuse potential) inhibitors favor IF DAT. Indeed, behaviorally-atypical cocaine analogs have now been shown to prefer the OF DAT conformation. Specifically, the binding interactions of two cocaine analogs, LX10 and LX11, were studied in the OF DAT using molecular dynamics simulations. LX11 was able to interact with residues of transmembrane helix 8 and bind in a fashion that allowed for hydration of the primary binding site (S1) from the intracellular space, thus impacting the intracellular interaction network capable of regulating conformational transitions in DAT. Additionally, a novel serotonin transporter (SERT) inhibitor previously discovered through virtual screening at the SERT secondary binding site (S2) was studied. Intermolecular interactions between SM11 and SERT have been assessed using binding free energy calculations to predict the ligand-binding site and optimize ligand-binding interactions. Results indicate the addition of atoms to the 4-chlorobenzyl moiety were most energetically favorable. The simulations carried out in DAT and SERT were supported by experimental results. Furthermore, the co-crystal structures of DAT and SERT share similar ligand-binding interactions with the homology models used in this study.

Decision-making in honeybee swarms based on quality and distance information of candidate nest sites.

PubMed

Laomettachit, Teeraphan; Termsaithong, Teerasit; Sae-Tang, Anuwat; Duangphakdee, Orawan

2015-01-07

In the nest-site selection process of honeybee swarms, an individual bee performs a waggle dance to communicate information about direction, quality, and distance of a discovered site to other bees at the swarm. Initially, different groups of bees dance to represent different potential sites, but eventually the swarm usually reaches an agreement for only one site. Here, we model the nest-site selection process in honeybee swarms of Apis mellifera and show how the swarms make adaptive decisions based on a trade-off between the quality and distance to candidate nest sites. We use bifurcation analysis and stochastic simulations to reveal that the swarm's site distance preference is moderate>near>far when the swarms choose between low quality sites. However, the distance preference becomes near>moderate>far when the swarms choose between high quality sites. Our simulations also indicate that swarms with large population size prefer nearer sites and, in addition, are more adaptive at making decisions based on available information compared to swarms with smaller population size. Copyright © 2014 Elsevier Ltd. All rights reserved.

Selective adsorption of a supramolecular structure on flat and stepped gold surfaces

NASA Astrophysics Data System (ADS)

Peköz, Rengin; Donadio, Davide

2018-04-01

Halogenated aromatic molecules assemble on surfaces forming both hydrogen and halogen bonds. Even though these systems have been intensively studied on flat metal surfaces, high-index vicinal surfaces remain challenging, as they may induce complex adsorbate structures. The adsorption of 2,6-dibromoanthraquinone (2,6-DBAQ) on flat and stepped gold surfaces is studied by means of van der Waals corrected density functional theory. Equilibrium geometries and corresponding adsorption energies are systematically investigated for various different adsorption configurations. It is shown that bridge sites and step edges are the preferred adsorption sites for single molecules on flat and stepped surfaces, respectively. The role of van der Waals interactions, halogen bonds and hydrogen bonds are explored for a monolayer coverage of 2,6-DBAQ molecules, revealing that molecular flexibility and intermolecular interactions stabilize two-dimensional networks on both flat and stepped surfaces. Our results provide a rationale for experimental observation of molecular carpeting on high-index vicinal surfaces of transition metals.

The use of molecular dynamics simulations to evaluate the DNA sequence-selectivity of G-A cross-linking PBD-duocarmycin dimers.

PubMed

Jackson, Paul J M; Rahman, Khondaker M; Thurston, David E

2017-01-01

The pyrrolobenzodiazepine (PBD) and duocarmycin families are DNA-interactive agents that covalently bond to guanine (G) and adenine (A) bases, respectively, and that have been joined together to create synthetic dimers capable of cross-linking G-G, A-A, and G-A bases. Three G-A alkylating dimers have been reported in publications to date, with defined DNA-binding sites proposed for two of them. In this study we have used molecular dynamics simulations to elucidate preferred DNA-binding sites for the three published molecular types. For the PBD-CPI dimer UTA-6026 (1), our simulations correctly predicted its favoured binding site (i.e., 5'-C(G)AATTA-3') as identified by DNA cleavage studies. However, for the PBD-CI molecule ('Compound 11', 3), we were unable to reconcile the results of our simulations with the reported preferred cross-linking sequence (5'-ATTTTCC(G)-3'). We found that the molecule is too short to span the five base pairs between the A and G bases as claimed, but should target instead a sequence such as 5'-ATTTC(G)-3' with two less base pairs between the reacting G and A residues. Our simulation results for this hybrid dimer are also in accord with the very low interstrand cross-linking and in vitro cytotoxicity activities reported for it. Although a preferred cross-linking sequence was not reported for the third hybrid dimer ('27eS', 2), our simulations predict that it should span two base pairs between covalently reacting G and A bases (e.g., 5'-GTAT(A)-3'). Copyright © 2016. Published by Elsevier Ltd.

Viral Determinants of Integration Site Preferences of Simian Immunodeficiency Virus-Based Vectors

PubMed Central

Monse, Hella; Laufs, Stephanie; Kuate, Seraphin; Zeller, W. Jens; Fruehauf, Stefan; Überla, Klaus

2006-01-01

Preferential integration into transcriptionally active regions of genomes has been observed for retroviral vectors based on gamma-retroviruses and lentiviruses. However, differences in the integration site preferences were detected, which might be explained by differences in viral components of the preintegration complexes. Viral determinants of integration site preferences have not been defined. Therefore, integration sites of simian immunodeficiency virus (SIV)-based vectors produced in the absence of accessory genes or lacking promoter and enhancer elements were compared. Similar integration patterns for the different SIV vectors indicate that vif, vpr, vpx, nef, env, and promoter or enhancer elements are not required for preferential integration of SIV into transcriptionally active regions of genomes. PMID:16873270

DNA probe for monitoring dynamic and transient molecular encounters on live cell membranes

PubMed Central

You, Mingxu; Lyu, Yifan; Han, Da; Qiu, Liping; Liu, Qiaoling; Chen, Tao; Wu, Cuichen Sam; Peng, Lu; Zhang, Liqin; Bao, Gang; Tan, Weihong

2017-01-01

Cells interact with the extracellular environment through molecules expressed on the membrane. Disruption of these membrane-bound interactions (or encounters) can result in disease progression. Advances in super-resolution microscopy have allowed membrane encounters to be examined, however, these methods cannot image entire membranes and cannot provide information on the dynamic interactions between membrane-bound molecules. Here, we show a novel DNA probe that can transduce transient membrane encounter events into readable cumulative fluorescence signals. The probe, which translocates from one anchor site to another, such as motor proteins, is realized through a toehold-mediated DNA strand displacement reaction. Using this probe, we successfully monitored rapid encounter events of membrane lipid domains using flow cytometry and fluorescence microscopy. Our results show a preference for encounters within different lipid domains. PMID:28319616

Nest site characteristics of three coexisting Accipiter hawks in northeastern Oregon

USGS Publications Warehouse

Moore, K.R.; Henny, C.J.

1983-01-01

Habitat data were evaluated at 34 Goshawk (Accipiter gentilis), 31 Cooper's Hawk (A. cooperii), and 15 Sharp-shinned Hawk (A. striatus) nest sites in coniferous forests of northeastern Oregon. Crown volume profiles indicate a strong similarity in vegetative structure at nest sites of cooperii and striatus; both commonly nest in younger successional stands than gentilis. Habitat separation of nest sites among the three species was illustrated using a stepwise discriminant analysis; 88% of all gentilis sites were correctly classified. Interspecific overlap in nest site habitat was further demonstrated using a canonical analysis of habitat variables. Nest site habitat space of gentilis is distinct and is less variable in structure than that of the other species. Cooperii preferred nesting sites with norhern aspects, whereas striatus and gentilis showed no preference. The use of mistletoe (Arceuthobium sp.) growth by cooperii for nest platforms (64% of all nests) may explain its preference for Douglas fir (Pseudotsuga menziesii) as a nesting tree. Douglas fir is most commonly parasitized by mistletoe.

Molecular tweezers modulate 14-3-3 protein-protein interactions

NASA Astrophysics Data System (ADS)

Bier, David; Rose, Rolf; Bravo-Rodriguez, Kenny; Bartel, Maria; Ramirez-Anguita, Juan Manuel; Dutt, Som; Wilch, Constanze; Klärner, Frank-Gerrit; Sanchez-Garcia, Elsa; Schrader, Thomas; Ottmann, Christian

2013-03-01

Supramolecular chemistry has recently emerged as a promising way to modulate protein functions, but devising molecules that will interact with a protein in the desired manner is difficult as many competing interactions exist in a biological environment (with solvents, salts or different sites for the target biomolecule). We now show that lysine-specific molecular tweezers bind to a 14-3-3 adapter protein and modulate its interaction with partner proteins. The tweezers inhibit binding between the 14-3-3 protein and two partner proteins—a phosphorylated (C-Raf) protein and an unphosphorylated one (ExoS)—in a concentration-dependent manner. Protein crystallography shows that this effect arises from the binding of the tweezers to a single surface-exposed lysine (Lys214) of the 14-3-3 protein in the proximity of its central channel, which normally binds the partner proteins. A combination of structural analysis and computer simulations provides rules for the tweezers' binding preferences, thus allowing us to predict their influence on this type of protein-protein interactions.

LEED STUDY OF Ag(111)-(√ 7×√ 7)R19.1^o-4Ar

NASA Astrophysics Data System (ADS)

Caragiu, Mellita; Diehl, Renee D.; Leatherman, Gerry S.

2000-03-01

Recent LEED studies of the adsorption geometries of Xe and Kr on metal surfaces have indicated that, contrary to expectations, the low-coordination adsorption sites are generally preferred, even on relatively corrugated surfaces such as Cu(1\\overline 1 0). This study extends the range of this phenomenon to include Ar. On Ag(111), Ar can form a commensurate structure, Ag(111)-(√ 7×√ 7)R19.1^o-4Ar, if the step sites are first blocked by preadsorbing another species such as CO. A dynamical LEED analysis of this structure at 33K indicates that the structure includes one atom per unit cell on a top site and the remaining three on bridge sites. This structure is clearly preferred over ones in which hollow sites are occupied, providing evidence that the preference of noble gases atoms for low-coordination sites on metals extends to Ar.

Preferences of AAA/AAG codon recognition by modified nucleosides, τm5s2U34 and t6A37 present in tRNALys.

PubMed

Sonawane, Kailas D; Kamble, Asmita S; Fandilolu, Prayagraj M

2017-12-27

Deficiency of 5-taurinomethyl-2-thiouridine, τm 5 s 2 U at the 34th 'wobble' position in tRNA Lys causes MERRF (Myoclonic Epilepsy with Ragged Red Fibers), a neuromuscular disease. This modified nucleoside of mt tRNA Lys , recognizes AAA/AAG codons during protein biosynthesis process. Its preference to identify cognate codons has not been studied at the atomic level. Hence, multiple MD simulations of various molecular models of anticodon stem loop (ASL) of mt tRNA Lys in presence and absence of τm 5 s 2 U 34 and N 6 -threonylcarbamoyl adenosine (t 6 A 37 ) along with AAA and AAG codons have been accomplished. Additional four MD simulations of multiple ASL mt tRNA Lys models in the context of ribosomal A-site residues have also been performed to investigate the role of A-site in recognition of AAA/AAG codons. MD simulation results show that, ASL models in presence of τm 5 s 2 U 34 and t 6 A 37 with codons AAA/AAG are more stable than the ASL lacking these modified bases. MD trajectories suggest that τm 5 s 2 U recognizes the codons initially by 'wobble' hydrogen bonding interactions, and then tRNA Lys might leave the explicit codon by a novel 'single' hydrogen bonding interaction in order to run the protein biosynthesis process smoothly. We propose this model as the 'Foot-Step Model' for codon recognition, in which the single hydrogen bond plays a crucial role. MD simulation results suggest that, tRNA Lys with τm 5 s 2 U and t 6 A recognizes AAA codon more preferably than AAG. Thus, these results reveal the consequences of τm 5 s 2 U and t 6 A in recognition of AAA/AAG codons in mitochondrial disease, MERRF.

Locality and Word Order in Active Dependency Formation in Bangla.

PubMed

Chacón, Dustin A; Imtiaz, Mashrur; Dasgupta, Shirsho; Murshed, Sikder M; Dan, Mina; Phillips, Colin

2016-01-01

Research on filler-gap dependencies has revealed that there are constraints on possible gap sites, and that real-time sentence processing is sensitive to these constraints. This work has shown that comprehenders have preferences for potential gap sites, and immediately detect when these preferences are not met. However, neither the mechanisms that select preferred gap sites nor the mechanisms used to detect whether these preferences are met are well-understood. In this paper, we report on three experiments in Bangla, a language in which gaps may occur in either a pre-verbal embedded clause or a post-verbal embedded clause. This word order variation allows us to manipulate whether the first gap linearly available is contained in the same clause as the filler, which allows us to dissociate structural locality from linear locality. In Experiment 1, an untimed ambiguity resolution task, we found a global bias to resolve a filler-gap dependency with the first gap linearly available, regardless of structural hierarchy. In Experiments 2 and 3, which use the filled-gap paradigm, we found sensitivity to disruption only when the blocked gap site is both structurally and linearly local, i.e., the filler and the gap site are contained in the same clause. This suggests that comprehenders may not show sensitivity to the disruption of all preferred gap resolutions.

Electrostatic and dispersion interactions during protein adsorption on topographic nanostructures.

PubMed

Elter, Patrick; Lange, Regina; Beck, Ulrich

2011-07-19

Recently, biomaterials research has focused on developing functional implant surfaces with well-defined topographic nanostructures in order to influence protein adsorption and cellular behavior. To enhance our understanding of how proteins interact with such surfaces, we analyze the adsorption of lysozyme on an oppositely charged nanostructure using a computer simulation. We present an algorithm that combines simulated Brownian dynamics with numerical field calculation methods to predict the preferred adsorption sites for arbitrarily shaped substrates. Either proteins can be immobilized at their initial adsorption sites or surface diffusion can be considered. Interactions are analyzed on the basis of Derjaguin-Landau-Verway-Overbeek (DLVO) theory, including electrostatic and London dispersion forces, and numerical solutions are derived using the Poisson-Boltzmann and Hamaker equations. Our calculations show that for a grooved nanostructure (i.e., groove and plateau width 8 nm, height 4 nm), proteins first contact the substrate primarily near convex edges because of better geometric accessibility and increased electric field strengths. Subsequently, molecules migrate by surface diffusion into grooves and concave corners, where short-range dispersion interactions are maximized. In equilibrium, this mechanism leads to an increased surface protein concentration in the grooves, demonstrating that the total amount of protein per surface area can be increased if substrates have concave nanostructures.

Probing into the binding interaction between medroxyprogesterone acetate and bovine serum albumin (BSA): spectroscopic and molecular docking methods.

PubMed

Fang, Fang; Pan, Dong-Qi; Qiu, Min-Jie; Liu, Ting-Ting; Jiang, Min; Wang, Qi; Shi, Jie-Hua

2016-09-01

To further understand the mechanism of action and pharmacokinetics of medroxyprogesterone acetate (MPA), the binding interaction of MPA with bovine serum albumin (BSA) under simulated physiological conditions (pH 7.4) was studied using fluorescence emission spectroscopy, synchronous fluorescence spectroscopy, circular dichroism and molecular docking methods. The experimental results reveal that the fluorescence of BSA quenches due to the formation of MPA-BSA complex. The number of binding sites (n) and the binding constant for MPA-BSA complex are ~1 and 4.6 × 10(3)  M(-1) at 310 K, respectively. However, it can be concluded that the binding process of MPA with BSA is spontaneous and the main interaction forces between MPA and BSA are van der Waals force and hydrogen bonding interaction due to the negative values of ΔG(0) , ΔH(0) and ΔS(0) in the binding process of MPA with BSA. MPA prefers binding on the hydrophobic cavity in subdomain IIIA (site II'') of BSA resulting in a slight change in the conformation of BSA, but BSA retaining the α-helix structure. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Social interaction, food, scent or toys? A formal assessment of domestic pet and shelter cat (Felis silvestris catus) preferences.

PubMed

Vitale Shreve, Kristyn R; Mehrkam, Lindsay R; Udell, Monique A R

2017-08-01

Domestic cats (Felis silvestris catus) engage in a variety of relationships with humans and can be conditioned to engage in numerous behaviors using Pavlovian and operant methods Increasingly cat cognition research is providing evidence of their complex socio-cognitive and problem solving abilities. Nonetheless, it is still common belief that cats are not especially sociable or trainable. This disconnect may be due, in part, to a lack of knowledge of what stimuli cats prefer, and thus may be most motivated to work for. The current study investigated domestic cat preferences at the individual and population level using a free operant preference assessment. Adult cats from two populations (pet and shelter) were presented with three stimuli within each of the following four categories: human social interaction, food, toy, and scent. Proportion of time interacting with each stimulus was recorded. The single most-preferred stimulus from each of the four categories were simultaneously presented in a final session to determine each cat's most-preferred stimulus overall. Although there was clear individual variability in cat preference, social interaction with humans was the most-preferred stimulus category for the majority of cats, followed by food. This was true for cats in both the pet and shelter population. Future research can examine the use of preferred stimuli as enrichment in applied settings and assess individual cats' motivation to work for their most-preferred stimulus as a measure of reinforcer efficacy. Copyright © 2017 Elsevier B.V. All rights reserved.

Public preferences for nontimber benefits of loblolly pine (Pinus taeda) stands regenerated by different site preparation methods

Treesearch

Jianbang Gan; Stephen H. Kolison; James Miller

2000-01-01

This study assesses public preferences for nontimber benefits of loblolly pine (Pinus taeda L.)stands regenerated 1.5 yr earlier using different site preparation treatments at national forest and industrial forestry sites. Treatments tested on the Tuskegee National Forest were none, chainsaw felling, tree injection, and soil-active herbicide. At the...

STAT1:DNA sequence-dependent binding modulation by phosphorylation, protein:protein interactions and small-molecule inhibition

PubMed Central

Bonham, Andrew J.; Wenta, Nikola; Osslund, Leah M.; Prussin, Aaron J.; Vinkemeier, Uwe; Reich, Norbert O.

2013-01-01

The DNA-binding specificity and affinity of the dimeric human transcription factor (TF) STAT1, were assessed by total internal reflectance fluorescence protein-binding microarrays (TIRF-PBM) to evaluate the effects of protein phosphorylation, higher-order polymerization and small-molecule inhibition. Active, phosphorylated STAT1 showed binding preferences consistent with prior characterization, whereas unphosphorylated STAT1 showed a weak-binding preference for one-half of the GAS consensus site, consistent with recent models of STAT1 structure and function in response to phosphorylation. This altered-binding preference was further tested by use of the inhibitor LLL3, which we show to disrupt STAT1 binding in a sequence-dependent fashion. To determine if this sequence-dependence is specific to STAT1 and not a general feature of human TF biology, the TF Myc/Max was analysed and tested with the inhibitor Mycro3. Myc/Max inhibition by Mycro3 is sequence independent, suggesting that the sequence-dependent inhibition of STAT1 may be specific to this system and a useful target for future inhibitor design. PMID:23180800

Designed inhibitors with hetero linkers for gastric proton pump H+,K+-ATPase: Steered molecular dynamics and metadynamics studies.

PubMed

Jana, Kalyanashis; Bandyopadhyay, Tusar; Ganguly, Bishwajit

2017-11-01

Acid suppressant SCH28080 and its derivatives reversibly reduce acid secretion activity of the H + ,K + -ATPase in a K + competitive manner. The results on homologation of the SCH28080 by varying the linker chain length suggested the improvement in efficacy. However, the pharmacokinetic studies reveal that the hydrophobic nature of the CH 2 linker units may not help it to function as a better acid suppressant. We have exploited the role of linker unit to enhance the efficacy of such reversible acid suppressant drug molecules using hetero linker, i.e., disulfide and peroxy linkers. The logarithm of partition coefficient defined for a drug molecule relates to the partition coefficient, which allows the optimum solubility characteristics to reach the active site. The logarithm of partition coefficient calculated for the designed inhibitors suggests that inhibitors would possibly reach the active site in sufficient concentration like in the case of SCH28080. The steered molecular dynamics studies have revealed that the Inhibitor-1 with disulfide linker unit is more stable at the active site due to greater noncovalent interactions compared to the SCH28080. Centre of mass distance analysis suggests that the Cysteine-813 amino acid residue selectively plays an important role in the inhibition of H + ,K + -ATPase for Inhibitor-1. Furthermore, the quantum chemical calculations with M11L/6-31+G(d,p) level of theory have been performed to account the noncovalent interactions responsible for the stabilization of inhibitor molecules in the active site gorge of the gastric proton pump at different time scale. The hydrogen bonding and hydrophobic interaction studies corroborate the center of mass distance analysis as well. Well-tempered metadynamics free energy surface and center of mass separation analysis for the Inhibitor-1 is in good agreement with the steered molecular dynamics results. The torsional angle of the linker units seems to be crucial for better efficacy of drug molecules. The torsional angle of linker units of SCH28080 (COCH 2 C) and of Inhibitor 1 (CSSC) prefers to lie within ∼60°-90° for a longer time during the simulations, whereas, the peroxy linker (COOC) of Inhibitor 2 prefers to adopt ∼120-160°. Therefore, it appears that the smaller torsion angle of linker units can achieve better interactions with the active site residues of H + ,K + -ATPase to inhibit the acid secretion activity. The reversible drug molecules with disulfide linker unit would be a promising candidate as proton pump antagonist to H + ,K + -ATPase. Copyright © 2017 Elsevier Inc. All rights reserved.

Magnetic and Electronic Properties of h-BN Nanosheets with Nonmetal Atoms Adsorbed: an Ab Initio Study

NASA Astrophysics Data System (ADS)

Luo, M.; Yin, H. H.; Chu, J. H.

2018-04-01

The magnetic properties of the h-BN monolayer with nonmetal atoms are studied by ab initio methods. Different dopants (C, Cl, F, and O) and doping sites are considered. Magnetic behavior is observed in the two-dimensional (2D) BN system with C, Cl, and O atoms. On the other hand, the O adsorbed system shows a more stable formed structure among above three magnetic materials, we study the ferromagnetic (FM) interaction in 2D-BN system with two O adatoms. Interestingly, as the O-O distance increases, the interaction between two O adatoms prefers to a long-range FM coupling. This phenomenon could be well described by a simple Heisenberg model.

DFT Insights into the Competitive Adsorption of Sulfur- and Nitrogen-Containing Compounds and Hydrocarbons on Co-Promoted Molybdenum Sulfide Catalysts

DOE PAGES

Rangarajan, Srinivas; Mavrikakis, Manos

2016-04-07

The adsorption of 20 nitrogen-/sulfur-containing and hydrocarbon compounds on the sulfur edge of cobalt-promoted molybdenum sulfide (CoMoS) catalyst was studied using density functional theory, accounting for van der Waals interactions, to elicit comparative structure–property trends across different classes of molecules relevant to hydrotreating. Unhindered organosulfur compounds preferentially adsorb on a “CUS-like” site formed by the dimerization of two neighboring sulfur atoms on the edge to create a vacancy. Nitrogen-containing compounds and 4,6-dimethyldibenzothiophene, however, prefer the brim sites. Binding energy trends indicate that nitrogen-containing compounds will inhibit hydrodesulfurization on the brim sites and, relatively weakly, on the CUS-like sites. Edge vacanciesmore » are,thus, likely to be essential for hydrodesulfurization of unhindered organosulfur compounds. Furthermore, van der Waals forces contribute significantly to the binding energy of compounds (up to 1.0 eV for large compounds such as alkyl-substituted acridines) on CoMoS.« less

Chloroperoxidase-catalyzed oxidation of 4,6-dimethyldibenzothiophene as dimer complexes: evidence for kinetic cooperativity.

PubMed

Torres, Eduardo; Aburto, Jorge

2005-05-15

A sigmoidal kinetic behavior of chloroperoxidase for the oxidation of 4,6-dimethyldibenzothiophene (4,6-DMDBT) in water-miscible organic solvent is for the first time reported. Kinetics of 4,6-DMDBT oxidation showed a cooperative profile probably due to the capacity of chloroperoxidase to recognize a substrate dimer (pi-pi dimer) in its active site. Experimental evidence is given for dimer formation and its presence in the active site of chloroperoxidase. The kinetic data were adjusted for a binding site able to interact with either monomer or dimer substrates, producing a cooperative model describing a one-site binding of two related species. Determination of kinetics constants by iterative calculations of possible oxidation paths of 4,6-DMDBT suggests that kinetics oxidation of dimer substrate is preferred when compared to monomer oxidation. Steady-state fluorometry of substrate in the absence and presence of chloroperoxidase, described by the spectral center of mass, supports this last conclusion.

Theoretical study of adsorption of nitrogen-containing environmental contaminants on kaolinite surfaces.

PubMed

Scott, Andrea Michalkova; Burns, Elizabeth A; Hill, Frances C

2014-08-01

The adsorption of nitrogen-containing compounds (NCCs) including 2,4,6-trinitrotoluene (TNT), 2,4-dinitrotoluene (DNT), 2,4-dinitroanisole (DNAN), and 3-nitro-1,2,4-triazol-5-one (NTO) on kaolinite surfaces was investigated. The M06-2X and M06-2X-D3 density functionals were applied with the cluster approximation. Several different positions of NCCs relative to the adsorption sites of kaolinite were examined, including NCCs in perpendicular and parallel orientation toward both surface models of kaolinite. The binding between the target molecules and kaolinite surfaces was analyzed and bond energies were calculated applying the atoms in molecules (AIM) method. All NCCs were found to prefer a parallel orientation toward both kaolinite surfaces, and were bound more strongly to the octahedral than to the tetrahedral site. TNT exhibited the strongest interaction with the octahedral surface and DNAN with the tetrahedral surface of kaolinite. Hydrogen bonding was shown to be the dominant non-covalent interaction for NCCs interacting with the octahedral surface of kaolinite with a small stabilizing effect of dispersion interactions. In the case of adsorption on the tetrahedral surface, kaolonite-NCC binding was shown to be governed by the balance between hydrogen bonds and dispersion forces. The presence of water as a solvent leads to a significant decrease in the adsorption strength for all studied NCCs interacting with both kaolinite surfaces.

An Evaluation of Public Preferences for Superfund Site Cleanup, Volume II: Pilot Study (1995)

EPA Pesticide Factsheets

In volume II, the authors present the detailed technical results of a pilot market research study that was conducted to determine preferences for the specific type and level of cleanup desired by the public at Superfund sites.

Online, Interactive Option Grid Patient Decision Aids and their Effect on User Preferences.

PubMed

Scalia, Peter; Durand, Marie-Anne; Kremer, Jan; Faber, Marjan; Elwyn, Glyn

2018-01-01

Randomized trials have shown that patient decision aids can modify users' preferred healthcare options, but research has yet to identify the attributes embedded in these tools that cause preferences to shift. The aim of this study was to investigate people's preferences as they used decision aids for 5 health decisions and, for each of the following: 1) determine if using the interactive Option Grid led to a pre-post shift in preferences; 2) determine which frequently asked questions (FAQs) led to preference shifts; 3) determine the FAQs that were rated as the most important as users compared options. Interactive Option Grid decision aids enable users to view attributes of available treatment or screening options, rate their importance, and specify their preferred options before and after decision aid use. The McNemar-Bowker paired test was used to compare stated pre-post preferences. Multinomial logistic regressions were conducted to investigate possible associations between covariates and preference shifts. Overall, 626 users completed the 5 most-used tools: 1) Amniocentesis test: yes or no? ( n = 73); 2) Angina: treatment options ( n = 88); 3) Breast cancer: surgical options ( n = 265); 4) Prostate Specific Antigen (PSA) test: yes or no? ( n = 82); 5) Statins for heart disease risk: yes or no? ( n = 118). The breast cancer, PSA, and statins Option Grid decision aids generated significant preference shifts. Generally, users shifted their preference when presented with the description of the available treatment options, and the risk associated with each option. The use of decision aids for some, but not all health decisions, was accompanied by a shift in user preferences. Users typically valued information associated with risks, and chose more risk averse options after completing the interactive tool.

Orientations of linear stone arrangements in New South Wales

NASA Astrophysics Data System (ADS)

Hamacher, Duane W.; Fuller, Robert S.; Norris, Ray P.

2012-12-01

We test the hypothesis that Aboriginal linear stone arrangements in New South Wales (NSW) are oriented to cardinal directions. We accomplish this by measuring the azimuths of stone arrangements described in site cards from the NSW Aboriginal Heritage Information Management System. We then survey a subset of these sites to test the accuracy of information recorded on the site cards. We find a preference recorded in the site cards for cardinal orientations among azimuths. The field surveys show that the site cards are reasonably accurate, but the surveyors probably did not correct for magnetic declinations. Using Monte Carlo statistics, we show that these preferred orientations did not occur by chance and that Aboriginal people deliberately aligned these arrangements to the approximate cardinal directions. We briefly explore possible reasons for these preferred orientations and highlight the need for future work.

A first principle study for the adsorption and absorption of carbon atom and the CO dissociation on Ir(100) surface

NASA Astrophysics Data System (ADS)

Erikat, I. A.; Hamad, B. A.

2013-11-01

We employ density functional theory to examine the adsorption and absorption of carbon atom as well as the dissociation of carbon monoxide on Ir(100) surface. We find that carbon atoms bind strongly with Ir(100) surface and prefer the high coordination hollow site for all coverages. In the case of 0.75 ML coverage of carbon, we obtain a bridging metal structure due to the balance between Ir-C and Ir-Ir interactions. In the subsurface region, the carbon atom prefers the octahedral site of Ir(100) surface. We find large diffusion barrier for carbon atom into Ir(100) surface (2.70 eV) due to the strong bonding between carbon atom and Ir(100) surface, whereas we find a very small segregation barrier (0.22 eV) from subsurface to the surface. The minimum energy path and energy barrier for the dissociation of CO on Ir(100) surface are obtained by using climbing image nudge elastic band. The energy barrier of CO dissociation on Ir(100) surface is found to be 3.01 eV, which is appreciably larger than the association energy (1.61 eV) of this molecule.

Comparison of energy interaction parameters for the complexation of Pr(III) with glutathione reduced (GSH) in absence and presence of Zn(II) in aqueous and aquated organic solvents using 4f?4f transition spectra as PROBE

NASA Astrophysics Data System (ADS)

Singh, Th. David; Sumitra, Ch.; Yaiphaba, N.; Devi, H. Debecca; Devi, M. Indira; Singh, N. Rajmuhon

2005-04-01

The coordination chemistry of glutathione reduced (GSH) is of great importance as it acts as excellent model system for the binding of metal ions. The GSH complexation with metal ions is involved in the toxicology of different metal ions. Its coordination behaviour for soft metal ions and hard metal ions is found different because of the structure of GSH and its different potential binding sites. In our work we have studied two chemically dissimilar metal ions viz. Pr(III), which prefer hard donor site like carboxylic groups and Zn(II) the soft metal ion which prefer peptide-NH and sulphydryl groups. The absorption difference and comparative absorption spectroscopy involving 4f-4f transitions of the heterobimetallic Complexation of GSH with Pr(III) and Zn(II) has been explored in aqueous and aquated organic solvents. The variation in the energy parameters like Slater-Condon ( F K), Racah ( E K) and Lande ( ξ4f), Nephelauxetic parameter ( β) and bonding parameter ( b1/2) are computed to explain the nature of complexation.

Structures of E. coli peptide deformylase bound to formate: insight into the preference for Fe2+ over Zn2+ as the active site metal.

PubMed

Jain, Rinku; Hao, Bing; Liu, Ren-Peng; Chan, Michael K

2005-04-06

E. coli peptide deformylase (PDF) catalyzes the deformylation of nascent polypeptides generated during protein synthesis. While PDF was originally thought to be a zinc enzyme, subsequent studies revealed that the active site metal is iron. In an attempt to understand this unusual metal preference, high-resolution structures of Fe-, Co-, and Zn-PDF were determined in complex with its deformylation product, formate. In all three structures, the formate ion binds the metal and forms hydrogen-bonding interactions with the backbone nitrogen of Leu91, the amide side chain of Gln50, and the carboxylate side chain of Glu133. One key difference, however, is how the formate binds the metal. In Fe-PDF and Co-PDF, formate binds in a bidentate fashion, while in Zn-PDF, it binds in a monodentate fashion. Importantly, these structural results provide the first clues into the origins of PDF's metal-dependent activity differences. On the basis of these structures, we propose that the basis for the higher activity of Fe-PDF stems from the better ability of iron to bind and activate the tetrahedral transition state required for cleavage of the N-terminal formyl group.

Pd n Ag (4-n) and Pd n Pt (4-n) clusters on MgO (100): a density functional surface genetic algorithm investigation

DOE PAGES

Heard, Christopher J.; Heiles, Sven; Vajda, Stefan; ...

2014-08-07

We employed the novel surface mode of the Birmingham Cluster Genetic Algorithm (S-BCGA) for the global optimisation of noble metal tetramers upon an MgO(100) substrate at the GGA-DFT level of theory. The effect of element identity and alloying in surface-bound neutral subnanometre clusters is determined by energetic comparison between all compositions of Pd nAg (4-n) and Pd nPt (4-n). And while the binding strengths to the surface increase in the order Pt > Pd > Ag, the excess energy profiles suggest a preference for mixed clusters for both cases. The binding of CO is also modelled, showing that the adsorptionmore » site can be predicted solely by electrophilicity. Comparison to CO binding on a single metal atom shows a reversal of the 5s-d activation process for clusters, weakening the cluster surface interaction on CO adsorption. Charge localisation determines homotop, CO binding and surface site preferences. Furthermore, the electronic behaviour, which is intermediate between molecular and metallic particles allows for tunable features in the subnanometre size range.« less

A first principle study for the adsorption and absorption of carbon atom and the CO dissociation on Ir(100) surface.

PubMed

Erikat, I A; Hamad, B A

2013-11-07

We employ density functional theory to examine the adsorption and absorption of carbon atom as well as the dissociation of carbon monoxide on Ir(100) surface. We find that carbon atoms bind strongly with Ir(100) surface and prefer the high coordination hollow site for all coverages. In the case of 0.75 ML coverage of carbon, we obtain a bridging metal structure due to the balance between Ir-C and Ir-Ir interactions. In the subsurface region, the carbon atom prefers the octahedral site of Ir(100) surface. We find large diffusion barrier for carbon atom into Ir(100) surface (2.70 eV) due to the strong bonding between carbon atom and Ir(100) surface, whereas we find a very small segregation barrier (0.22 eV) from subsurface to the surface. The minimum energy path and energy barrier for the dissociation of CO on Ir(100) surface are obtained by using climbing image nudge elastic band. The energy barrier of CO dissociation on Ir(100) surface is found to be 3.01 eV, which is appreciably larger than the association energy (1.61 eV) of this molecule.

Structural basis for the interaction between Pyk2-FAT domain and leupaxin LD repeats

DOE PAGES

Vanarotti, Murugendra S.; Finkelstein, David B.; Guibao, Cristina D.; ...

2016-02-11

Proline-rich tyrosine kinase 2 (Pyk2) is a nonreceptor tyrosine kinase and belongs to the focal adhesion kinase (FAK) family. Like FAK, the C-terminal focal adhesion-targeting (FAT) domain of Pyk2 binds to paxillin, a scaffold protein in focal adhesions; however, the interaction between the FAT domain of Pyk2 and paxillin is dynamic and unstable. Leupaxin is another member in the paxillin family and was suggested to be the native binding partner of Pyk2; Pyk2 gene expression is strongly correlated with that of leupaxin in many tissues including primary breast cancer. Here, we report that leupaxin interacts with Pyk2-FAT. Leupaxin has fourmore » leucine–aspartate (LD) motifs. The first and third LD motifs of leupaxin preferably target the two LD-binding sites on the Pyk2-FAT domain, respectively. Moreover, the full-length leupaxin binds to Pyk2-FAT as a stable one-to-one complex. Together, we propose that there is an underlying selectivity between leupaxin and paxillin for Pyk2, which may influence the differing behavior of the two proteins at focal adhesion sites.« less

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

Chibani, Siwar, E-mail: siwar.chibani@univ-lorraine.fr; Chebbi, Mouheb; Badawi, Michael, E-mail: michael.badawi@univ-lorraine.fr

The potential use of some cation-exchanged mordenite (H{sup +}, Na{sup +}, Cu{sup +}, and Ag{sup +}) as a selective adsorbent for volatile iodine species (ICH{sub 3} and I{sub 2}), which can be released during a nuclear accident together with a steam carrier gas, is investigated using density functional theory. It is found that in the case of Cu-MOR and Ag-MOR, the absolute values of interaction energies of ICH{sub 3} and I{sub 2} are higher than that of water which indicates that these forms of zeolite could be suitable for selective adsorption of iodine species. In contrast, the H-MOR and Na-MORmore » are found to be unsuitable for this purpose. A systematic investigation of all adsorption sites allowed us to analyze the structural effects affecting the adsorption behavior. For the Ag-MOR and Cu-MOR zeolites, the iodine compounds are adsorbed preferentially in the large channel of mordenite (main channel) while water prefers the small channel or the side pocket where it forms stronger hydrogen bonds. The factors governing the interaction energies between the cationic sites and the different molecules are analyzed and the important role of van der Waals interactions in these systems is highlighted.« less

Structural basis for the interaction between Pyk2-FAT domain and leupaxin LD repeats

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

Vanarotti, Murugendra S.; Finkelstein, David B.; Guibao, Cristina D.

Proline-rich tyrosine kinase 2 (Pyk2) is a nonreceptor tyrosine kinase and belongs to the focal adhesion kinase (FAK) family. Like FAK, the C-terminal focal adhesion-targeting (FAT) domain of Pyk2 binds to paxillin, a scaffold protein in focal adhesions; however, the interaction between the FAT domain of Pyk2 and paxillin is dynamic and unstable. Leupaxin is another member in the paxillin family and was suggested to be the native binding partner of Pyk2; Pyk2 gene expression is strongly correlated with that of leupaxin in many tissues including primary breast cancer. Here, we report that leupaxin interacts with Pyk2-FAT. Leupaxin has fourmore » leucine–aspartate (LD) motifs. The first and third LD motifs of leupaxin preferably target the two LD-binding sites on the Pyk2-FAT domain, respectively. Moreover, the full-length leupaxin binds to Pyk2-FAT as a stable one-to-one complex. Together, we propose that there is an underlying selectivity between leupaxin and paxillin for Pyk2, which may influence the differing behavior of the two proteins at focal adhesion sites.« less

From continuing education to personal digital assistants: what do physical therapists need to support evidence-based practice in stroke management?

PubMed

Salbach, Nancy M; Veinot, Paula; Jaglal, Susan B; Bayley, Mark; Rolfe, Danielle

2011-08-01

Understanding how to structure educational interventions and resources to facilitate physical therapists' application of the research literature is required. The objective of this study was to explore physical therapists' preferences for strategies to facilitate their access to, evaluation and implementation of the stroke research literature in clinical practice. In-depth, qualitative telephone interviews were conducted with 23 physical therapists who treat people with stroke in Ontario, Canada and who had participated in a previous survey on evidence-based practice. Data were analysed using a constant comparative approach to identify emergent themes. Participants preferred online access to research summaries or systematic reviews to save time to filter and critique research articles. To enable access in the workplace, an acceptable computer-to-staff ratio, permission to access web sites and protected work time were suggested. Participants considered personal digital assistants as excellent tools for quick access to online resources but were unsure of their advantage over a desktop computer. Therapists favoured use of non-technical language, glossaries of research terms and quality ratings of studies to ease understanding and appraisal. Teleconferencing or videoconferencing overcame geographical but not scheduling barriers to accessing education. To achieve behaviour change in clinical practice, therapists preferred multiple interactive, face-to-face education sessions in a group format, with opportunities for case-based learning and practice of new skills. Physical therapists prefer technology-assisted access to resources and education and favour attending multiple interactive, expert-facilitated education sessions incorporating opportunities for case-based learning and practice of new skills to change behaviour related to evidence-based practice. © 2010 Blackwell Publishing Ltd.

Do choices of sport fisheries reflect angler preferences for site attributes?

Treesearch

Harris. Charles C.; B. L. Driver; Bergersen. E. P.

1985-01-01

A revised recreation choice model is proposed and partially tested using results of a 1980 survey of Colorado anglers. Results of discriminant analyses show modest and useful prediction from preference for trout fishery site attributes to choice of type of fishery used.

Examining relations between locus of control, loneliness, subjective well-being, and preference for online social interaction.

PubMed

Ye, Yinghua; Lin, Lin

2015-02-01

The unprecedented popularity of online communication has raised interests and concerns among the public as well as in scholarly circles. Online communications have pushed people farther away from one another. This study is a further examination of the effects of online communications on well-being, in particular: Locus of control, Loneliness, Subjective well-being, and Preference for online social interaction. Chinese undergraduate students (N = 260; 84 men, 176 women; M age = 20.1 yr., SD = 1.2) were questioned about demographic information and use of social media as well as four previously validated questionnaires related to well-being. Most participants used QQ, a popular social networking program, as the major channel for online social interactions. Locus of control was positively related to Loneliness and Preference for online social interaction, but negatively related to Subjective well-being; Loneliness (positively) and Subjective well-being (negatively) were related to Preference for online social interaction; and Loneliness and Subjective well-being had a full mediating effect between the relationships of Locus of control and Preference for online social interaction. The findings of the study showed that more lonely, unhappy, and externally controlled students were more likely to be engaged in online social interaction. Improving students' locus of control, loneliness, and happiness may help reduce problematic Internet use.

Post-oral infusion sites that support glucose-conditioned flavor preferences in rats.

PubMed

Ackroff, Karen; Yiin, Yeh-Min; Sclafani, Anthony

2010-03-03

Rats learn to prefer a flavored solution (CS+) paired with a gastrointestinal glucose infusion over an alternate flavor (CS-) paired with a non-caloric infusion. Prior work implicates a post-gastric site of glucose action, which is the focus of this study. In Exp. 1, male rats (8-10/group) were infused in the duodenum (ID), mid-jejunum (IJ), or distal ileum (II) with 8% glucose or water as they drank saccharin-sweetened CS+ and CS- solutions, respectively, in one-bottle 30-min sessions. Two-bottle tests (no infusions) were followed by a second train-test cycle. By the second test, the ID and IJ groups preferred the CS+ (69%, 67%) to the CS- but the II group did not (48%). Satiation tests showed that ID and IJ infusions of glucose reduced intake of a palatable solution similarly, while II infusions were ineffective. In Exp. 2, rats (10/group) drank CS solutions in one-bottle, 30-min sessions and were given 2-h ID or hepatic portal vein (HP) infusions. The CS+ and CS- were paired with 10 ml infusions of 10% glucose and 0.9% saline, respectively. Following 8 training sessions, the ID group preferred the CS+ (67%) to the CS- but the HP group did not (47%) in a two-bottle test. The similar CS+ preferences displayed by ID and IJ, but not II groups implicate the jejunum as a critical site for glucose-conditioned preferences. A pre-absorptive glucose action is indicated by the CS+ preference displayed by ID but not HP rats in Exp. 2. Our data were obtained with non-nutritive CS solutions. HP glucose infusions are reported to condition preferences for a flavored food that itself has pre- and post-absorptive actions. Thus, there may be multiple sites for glucose conditioning with the upper or mid-intestines being the first site of action. Copyright (c) 2009 Elsevier Inc. All rights reserved.

Adolescents’ Views Regarding Uses of Social Networking Websites and Text Messaging for Adolescent Sexual Health Education

PubMed Central

Selkie, Ellen M.; Benson, Meghan; Moreno, Megan

2011-01-01

Background Adolescents frequently report barriers to obtaining sexual health education. Purpose The purpose of this study was to determine adolescents’ views regarding how new technologies could be used for sexual health education. Methods Focus groups were conducted with a purposeful sample of adolescents between 14 and 19 years old. Facilitators asked participants for their views regarding use of social networking web sites (SNSs) and text messaging for sexual health education. Tape-recorded data was transcribed; transcripts were manually evaluated then discussed to determine thematic consensus. Results A total of 29 adolescents participated in 5 focus groups. Participants were 65.5% female. Three themes emerged from our data. First, adolescents preferred sexual health education resources that are accessible. Second, adolescents preferred online resources that are trustworthy. Third, adolescents discussed preference for “safe” resources. Discussion Adolescents were enthusiastic and insightful regarding technology for enhancing sexual health education. The themes that influence adolescents’ preferences in sexual health education using technology are similar to barriers that exist in other aspects of adolescent health communication. Translation to Health Education Practice Findings suggest ways in which health organizations can understand adolescents’ views and concerns about how their interactions with professionals take place regarding sexual health. PMID:22229150

Hidden diversity of Nycteribiidae (Diptera) bat flies from the Malagasy region and insights on host-parasite interactions.

PubMed

Ramasindrazana, Beza; Goodman, Steven M; Gomard, Yann; Dick, Carl W; Tortosa, Pablo

2017-12-29

We present information on Nycteribiidae flies parasitizing the bat families Pteropodidae, Miniopteridae and Vespertilionidae from the Malagasy Region, contributing insight into their diversity and host preference. Our phylogenetic analysis identified nine clusters of nycteribiid bat flies on Madagascar and the neighbouring Comoros Archipelago. Bat flies sampled from frugivorous bats of the family Pteropodidae are monoxenous: Eucampsipoda madagascariensis, E. theodori and Cyclopodia dubia appear wholly restricted to Rousettus madagascariensis, R. obliviosus and Eidolon dupreanum, respectively. Two different host preference patterns occurred in nycteribiids infecting insectivorous bats. Flies parasitizing bats of the genera Miniopterus (Miniopteridae) and Myotis (Vespertilionidae), namely Penicillidia leptothrinax, Penicillidia sp. and Nycteribia stylidiopsis, are polyxenous and showed little host preference, while those parasitizing the genera Pipistrellus and Scotophilus (both Vespertilionidae) and referable to Basilia spp., are monoxenous. Lastly, the inferred Bayesian phylogeny revealed that the genus Basilia, as currently configured, is paraphyletic. This study provides new information on the differentiation of nycteribiid taxa, including undescribed species. Host preference is either strict as exemplified by flies parasitizing fruit bats, or more relaxed as found on some insectivorous bat species, possibly because of roost site sharing. Detailed taxonomic work is needed to address three undescribed nycteribiid taxa found on Pipistrellus and Scotophilus, tentatively allocated to the genus Basilia, but possibly warranting different generic allocation.

Contribution of cation-π interactions to the stability of Sm/LSm oligomeric assemblies.

PubMed

Mucić, Ivana D; Nikolić, Milan R; Stojanović, Srđan Đ

2015-07-01

In this work, we have analyzed the influence of cation-π interactions to the stability of Sm/LSm assemblies and their environmental preferences. The number of interactions formed by arginine is higher than lysine in the cationic group, while histidine is comparatively higher than phenylalanine and tyrosine in the π group. Arg-Tyr interactions are predominant among the various pairs analyzed. The furcation level of multiple cation-π interactions is much higher than that of single cation-π interactions in Sm/LSm interfaces. We have found hot spot residues forming cation-π interactions, and hot spot composition is similar for all aromatic residues. The Arg-Phe pair has the strongest interaction energy of -8.81 kcal mol(-1) among all the possible pairs of amino acids. The extent of burial of the residue side-chain correlates with the ΔΔG of binding for residues in the core and also for hot spot residues cation-π bonded across the interface. Secondary structure of the cation-π residues shows that Arg and Lys preferred to be in strand. Among the π residues, His prefers to be in helix, Phe prefers to be in turn, and Tyr prefers to be in strand. Stabilization centers for these proteins showed that all the five residues found in cation-π interactions are important in locating one or more of such centers. More than 50 % of the cation-π interacting residues are highly conserved. It is likely that the cation-π interactions contribute significantly to the overall stability of Sm/LSm proteins.

Evaluation of protein adsorption and preferred binding regions in multimodal chromatography using NMR

PubMed Central

Chung, Wai Keen; Freed, Alexander S.; Holstein, Melissa A.; McCallum, Scott A.; Cramer, Steven M.

2010-01-01

NMR titration experiments with labeled human ubiquitin were employed in concert with chromatographic data obtained with a library of ubiquitin mutants to study the nature of protein adsorption in multimodal (MM) chromatography. The elution order of the mutants on the MM resin was significantly different from that obtained by ion-exchange chromatography. Further, the chromatographic results with the protein library indicated that mutations in a defined region induced greater changes in protein affinity to the solid support. Chemical shift mapping and determination of dissociation constants from NMR titration experiments with the MM ligand and isotopically enriched ubiquitin were used to determine and rank the relative binding affinities of interaction sites on the protein surface. The results with NMR confirmed that the protein possessed a distinct preferred binding region for the MM ligand in agreement with the chromatographic results. Finally, coarse-grained ligand docking simulations were employed to study the modes of interaction between the MM ligand and ubiquitin. The use of NMR titration experiments in concert with chromatographic data obtained with protein libraries represents a previously undescribed approach for elucidating the structural basis of protein binding affinity in MM chromatographic systems. PMID:20837551

Supramolecular interaction of 6-shogaol, a therapeutic agent of Zingiber officinale with human serum albumin as elucidated by spectroscopic, calorimetric and molecular docking methods.

PubMed

Feroz, S R; Mohamad, S B; Lee, G S; Malek, S N A; Tayyab, S

2015-06-01

6-Shogaol, one of the main bioactive constituents of Zingiber officinale has been shown to possess various therapeutic properties. Interaction of a therapeutic compound with plasma proteins greatly affects its pharmacokinetic and pharmacodynamic properties. The present investigation was undertaken to characterize the interaction between 6-shogaol and the main in vivo transporter, human serum albumin (HSA). Various binding characteristics of 6-shogaol-HSA interaction were studied using fluorescence spectroscopy. Thermal stability of 6-shogaol-HSA system was determined by circular dichroism (CD) and differential scanning calorimetric (DSC) techniques. Identification of the 6-shogaol binding site on HSA was made by competitive drug displacement and molecular docking experiments. Fluorescence quench titration results revealed the association constant, Ka of 6-shogaol-HSA interaction as 6.29 ± 0.33 × 10(4) M(-1) at 25 ºC. Values of the enthalpy change (-11.76 kJ mol(-1)) and the entropy change (52.52 J mol(-1) K(-1)), obtained for the binding reaction suggested involvement of hydrophobic and van der Waals forces along with hydrogen bonds in the complex formation. Higher thermal stability of HSA was noticed in the presence of 6-shogaol, as revealed by DSC and thermal denaturation profiles. Competitive ligand displacement experiments along with molecular docking results suggested the binding preference of 6-shogaol for Sudlow's site I of HSA. All these results suggest that 6-shogaol binds to Sudlow's site I of HSA through moderate binding affinity and involves hydrophobic and van der Waals forces along with hydrogen bonds. Copyright © 2015 Elsevier GmbH. All rights reserved.

Harm Reduction Agencies as a Potential Site for Buprenorphine Treatment.

PubMed

Fox, Aaron D; Chamberlain, Adam; Frost, Taeko; Cunningham, Chinazo O

2015-01-01

Harm reduction agencies complement addiction treatment by providing diverse services that improve the health of people who use drugs. Buprenorphine maintenance treatment (BMT) is an effective opioid addiction treatment that may be provided from flexible settings, potentially including harm reduction agencies. This study investigated attitudes toward different potential sites for BMT (harm reduction agencies, general medical clinics, and drug treatment programs) among harm reduction clients. Using computer-based interviews, participants indicated preferred potential site for BMT (harm reduction agency, drug treatment program, or general medical clinic), interest in BMT by potential site, motivation for treatment, and barriers to BMT. Multivariable logistic regression was used to determine factors associated with harm reduction agency preference. Of 102 opioid users, the most preferred potential site for BMT was a harm reduction agency (51%), whereas fewer preferred general medical clinics (13%), drug treatment programs (12%), or were not interested in BMT (25%). In multivariable analysis, experiencing ≥1 barrier to BMT was strongly associated with preferring harm reduction agencies (adjusted odds ratio [aOR] = 3.39, 95% confidence interval [CI]: 1.00-11.43). The potential to initiate BMT at harm reduction agencies is highly favorable among harm reduction clients, especially among those experiencing barriers to BMT. Offering BMT at harm reduction agencies could improve access to treatment, but studies are needed to determine safety and efficacy of this approach.

Locality and Word Order in Active Dependency Formation in Bangla

PubMed Central

Chacón, Dustin A.; Imtiaz, Mashrur; Dasgupta, Shirsho; Murshed, Sikder M.; Dan, Mina; Phillips, Colin

2016-01-01

Research on filler-gap dependencies has revealed that there are constraints on possible gap sites, and that real-time sentence processing is sensitive to these constraints. This work has shown that comprehenders have preferences for potential gap sites, and immediately detect when these preferences are not met. However, neither the mechanisms that select preferred gap sites nor the mechanisms used to detect whether these preferences are met are well-understood. In this paper, we report on three experiments in Bangla, a language in which gaps may occur in either a pre-verbal embedded clause or a post-verbal embedded clause. This word order variation allows us to manipulate whether the first gap linearly available is contained in the same clause as the filler, which allows us to dissociate structural locality from linear locality. In Experiment 1, an untimed ambiguity resolution task, we found a global bias to resolve a filler-gap dependency with the first gap linearly available, regardless of structural hierarchy. In Experiments 2 and 3, which use the filled-gap paradigm, we found sensitivity to disruption only when the blocked gap site is both structurally and linearly local, i.e., the filler and the gap site are contained in the same clause. This suggests that comprehenders may not show sensitivity to the disruption of all preferred gap resolutions. PMID:27610090

Need for Privacy and Its Effect upon Interpersonal Attraction and Interaction.

ERIC Educational Resources Information Center

Larson, Jeffry H.; Bell, Nancy J.

Little is known about the implications of individual differences in privacy preferences. To explore the relationship between privacy preferences and the style and quality of social interaction in a first encounter, 77 of 320 college students completing the Privacy Preference Scale were grouped according to their low (20 male, 20 female) or high…

Site preference and compensation behavior in Co(Cr, Mn){sub 2}O{sub 4} system

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

Zhang, H. G.; College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124; Wang, Z.

Site preference of doped Mn ions in CoCr{sub 2−x}Mn{sub x}O{sub 4} (x = 0–2) series has been derived separately from structure and magnetic measurement. It shows that parts of the doped Mn ions occupy the A (Co) sites when x < 0.5. And then, it takes the two B (Cr) sites in turn before and after x = 1.3. This site preference behavior results in a role conversion of the magnetic contributors and, thus, leads to the composition dependent magnetic compensation. Temperature induced compensation and negative magnetization have also been found in several samples, which is attributed to the large energy barrier between the ferromagnetic andmore » antiferromagnetic spin arrangement. A structure transition from cubic to tetragonal symmetry has been detected.« less

Atomistic Modeling of Quaternary Alloys: Ti and Cu in NiAl

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Mosca, Hugo O.; Wilson, Allen W.; Noebe, Ronald D.; Garces, Jorge E.

2002-01-01

The change in site preference in NiAl(Ti,Cu) alloys with concentration is examined experimentally via ALCHEMI and theoretically using the Bozzolo-Ferrante-Smith (BFS) method for alloys. Results for the site occupancy of Ti and Cu additions as a function of concentration are determined experimentally for five alloys. These results are reproduced with large-scale BFS-based Monte Carlo atomistic simulations. The original set of five alloys is extended to 25 concentrations, which are modeled by means of the BFS method for alloys, showing in more detail the compositional range over which major changes in behavior occur. A simple but powerful approach based on the definition of atomic local environments also is introduced to describe energetically the interactions between the various elements and therefore to explain the observed behavior.

Local structure study of Fe dopants in Ni-deficit Ni 3Al alloys

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

V. N. Ivanovski; Umicevic, A.; Belosevic-Cavor, J.

2015-08-24

We found that the local electronic and magnetic structure, hyperfine interactions, and phase composition of polycrystalline Ni–deficient Ni 3-x FexAl (x = 0.18 and 0.36) were investigated by means of 57 Fe Mössbauer spectroscopy. The samples were characterized by X–ray diffraction and magnetization measurements. The ab initio calculations performed with the projector augmented wave method and the calculations of the energies of iron point defects were done to elucidate the electronic structure and site preference of Fe doped Ni 3 Al. Moreover, the value of calculated electric field gradient tensor V zz=1.6 10 21Vm -2 matches well with the resultsmore » of Mössbauer spectroscopy and indicates that the Fe atoms occupy Ni sites.« less

Both positional and chemical variables control in vitro proteolytic cleavage of a presenilin ortholog

PubMed Central

Naing, Swe-Htet; Kalyoncu, Sibel; Smalley, David M.; Kim, Hyojung; Tao, Xingjian; George, Josh B.; Jonke, Alex P.; Oliver, Ryan C.; Urban, Volker S.; Torres, Matthew P.; Lieberman, Raquel L.

2018-01-01

Mechanistic details of intramembrane aspartyl protease (IAP) chemistry, which is central to many biological and pathogenic processes, remain largely obscure. Here, we investigated the in vitro kinetics of a microbial intramembrane aspartyl protease (mIAP) fortuitously acting on the renin substrate angiotensinogen and the C-terminal transmembrane segment of amyloid precursor protein (C100), which is cleaved by the presenilin subunit of γ-secretase, an Alzheimer disease (AD)-associated IAP. mIAP variants with substitutions in active-site and putative substrate-gating residues generally exhibit impaired, but not abolished, activity toward angiotensinogen and retain the predominant cleavage site (His–Thr). The aromatic ring, but not the hydroxyl substituent, within Tyr of the catalytic Tyr–Asp (YD) motif plays a catalytic role, and the hydrolysis reaction incorporates bulk water as in soluble aspartyl proteases. mIAP hydrolyzes the transmembrane region of C100 at two major presenilin cleavage sites, one corresponding to the AD-associated Aβ42 peptide (Ala–Thr) and the other to the non-pathogenic Aβ48 (Thr–Leu). For the former site, we observed more favorable kinetics in lipid bilayer–mimicking bicelles than in detergent solution, indicating that substrate–lipid and substrate–enzyme interactions both contribute to catalytic rates. High-resolution MS analyses across four substrates support a preference for threonine at the scissile bond. However, results from threonine-scanning mutagenesis of angiotensinogen demonstrate a competing positional preference for cleavage. Our results indicate that IAP cleavage is controlled by both positional and chemical factors, opening up new avenues for selective IAP inhibition for therapeutic interventions. PMID:29382721

Seabird guano fertilizes Baltic Sea littoral food webs.

PubMed

Gagnon, Karine; Rothäusler, Eva; Syrjänen, Anneli; Yli-Renko, Maria; Jormalainen, Veijo

2013-01-01

Nutrient enrichment in coastal marine systems can have profound impacts on trophic networks. In the Baltic Sea, the population of Great Cormorant (Phalacrocorax carbo sinensis) has increased nearly exponentially since the mid-1990 s, and colonies of these seabirds can be important sources of nitrogen enrichment for nearby benthic communities due to guano runoff. In this study we used stable isotope analyses and diet mixing models to determine the extent of nitrogen enrichment from cormorant colonies, as well as to examine any possible changes in herbivore diet preferences due to enrichment. We found significantly higher levels of δ(15)N in samples from colony islands than control islands for producers (the dominant macroalga Fucus vesiculosus, filamentous algae, and periphyton) and herbivores, as well as a positive correlation between enrichment and nest density in colony sites. We also found that enrichment increased over the breeding season of the cormorants, with higher enrichment in late summer than early summer. While the amount of total nitrogen did not differ between colony and control sites, the amount of guano-based nitrogen in algae was >50% in most sites, indicating high nitrogen enrichment from colonies. Herbivores (the isopod Idotea balthica and the gastropod Theodoxus fluviatilis) preferred feeding upon the dominant macroalga Fucus vesiculosus rather than on filamentous algae or periphyton in both control and colony, and there was a significant increase in periphyton consumption near colony sites. Overall, guano from cormorant colonies seems to have effects on both producers and herbivores, as well as the potential to modify algae-herbivore interactions.

Seabird Guano Fertilizes Baltic Sea Littoral Food Webs

PubMed Central

Gagnon, Karine; Rothäusler, Eva; Syrjänen, Anneli; Yli-Renko, Maria; Jormalainen, Veijo

2013-01-01

Nutrient enrichment in coastal marine systems can have profound impacts on trophic networks. In the Baltic Sea, the population of Great Cormorant (Phalacrocorax carbo sinensis) has increased nearly exponentially since the mid-1990s, and colonies of these seabirds can be important sources of nitrogen enrichment for nearby benthic communities due to guano runoff. In this study we used stable isotope analyses and diet mixing models to determine the extent of nitrogen enrichment from cormorant colonies, as well as to examine any possible changes in herbivore diet preferences due to enrichment. We found significantly higher levels of δ15N in samples from colony islands than control islands for producers (the dominant macroalga Fucus vesiculosus, filamentous algae, and periphyton) and herbivores, as well as a positive correlation between enrichment and nest density in colony sites. We also found that enrichment increased over the breeding season of the cormorants, with higher enrichment in late summer than early summer. While the amount of total nitrogen did not differ between colony and control sites, the amount of guano-based nitrogen in algae was >50% in most sites, indicating high nitrogen enrichment from colonies. Herbivores (the isopod Idotea balthica and the gastropod Theodoxus fluviatilis) preferred feeding upon the dominant macroalga Fucus vesiculosus rather than on filamentous algae or periphyton in both control and colony, and there was a significant increase in periphyton consumption near colony sites. Overall, guano from cormorant colonies seems to have effects on both producers and herbivores, as well as the potential to modify algae-herbivore interactions. PMID:23593452

First-principles study of uranium carbide: Accommodation of point defects and of helium, xenon, and oxygen impurities

NASA Astrophysics Data System (ADS)

Freyss, Michel

2010-01-01

Point defects and volatile impurities (helium, xenon, oxygen) in uranium monocarbide UC are studied by first-principles calculations. Preliminarily, bulk properties of UC and of two other uranium carbide phases, UC2 and U2C3 , are calculated in order to compare them to experimental data and to get confidence in the use of the generalized gradient approximation for this class of compounds. The subsequent study of different types of point defects shows that the carbon sublattice best accommodates the defects. The perturbation of the crystal structure induced by the defects is weak and the interaction between defects is found short range. Interstitial carbon dumbbells possibly play an important role in the diffusion of carbon atoms. The most favorable location of diluted helium, xenon, and oxygen impurities in the UC crystal lattice is then determined. The rare-gas atoms occupy preferably a uranium substitution site or a uranium site in a U-C bivacancy. But their incorporation in UC is, however, not energetically favorable, especially for xenon, suggesting their propensity to diffuse in the material and/or form bubbles. On the other hand, oxygen atoms are very favorably incorporated as diluted atoms in the UC lattice, confirming the easy oxidation of UC. The oxygen atoms preferably occupy a carbon substitution site or the carbon site of a U-C bivacancy. Our results are compared to available experimental data on UC and to similar studies by first-principles calculations for other carbides and nitrides with the rock-salt structure.

Site-preference and valency for rare-earth sites in (R-Ce)2Fe14B magnets

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

Alam, Aftab; Khan, Mahmud; McCallum, R. W.

2013-01-28

Rare-earth (R) permanent magnets of R2Fe14B have technological importance due to their high energy products, and they have two R-sites (Wyckoff 4f and 4g, with four-fold multiplicity) that affect chemistry and valence. Designing magnetic behavior and stability via alloying is technologically relevant to reduce critical (expensive) R-content while retaining key properties; cerium, an abundant (cheap) R-element, offers this potential. We calculate magnetic properties and Ce site preference in (R1-xCex)2Fe14B [R=La,Nd] using density functional theory (DFT) methods—including a DFT+U scheme to treat localized 4f-electrons. Fe moments compare well with neutron data—almost unaffected by Hubbard U, and weakly affected by spin-orbit coupling.more » In La2Fe14B, Ce alloys for 0 ≤ x ≤ 1 and prefers smaller R(4f) sites, as observed, a trend we find unaffected by valence. Whereas, in Nd2Fe14B, Ce is predicted to have limited alloying (x ≤ 0.3) with a preference for larger R(4g) sites, resulting in weak partial ordering and segregation. The Curie temperatures versus x for (Nd,Ce) were predicted for a typical sample processing and verified experimentally.« less

e-Health and new moms: Contextual factors associated with sources of health information.

PubMed

Walker, Lorraine O; Mackert, Michael S; Ahn, Jisoo; Vaughan, Misha W; Sterling, Bobbie S; Guy, Sarah; Hendrickson, Sherry

2017-11-01

Guided by the Uses and Gratifications approach, to examine mothers' use and preference of e-Health media, and associated contextual factors. Cross-sectional survey of 165 mothers (White, African-American, and Hispanic) from a stratified random sample. Use of online media about mother-baby care; favorite websites about motherhood and best-liked features of Web sites; channel preferences (Web site, postal mail, text) for receiving three types of health information; and contextual factors, e.g., education. Media use ranged from 96% for health information searches about babies to 46% for YouTube viewing about mother-baby topics. Contextual factors, such as education, were associated with media use. Babycenter was the most frequently reported favorite Web site and rich, relevant information was the best-liked feature. Across three health topics (weight, stress/depression, parenting) mothers preferred receiving information by Web site, followed by postal mail and least by text messaging (χ 2 statistics, p < .001). Stress and race/ethnicity were among factors associated with preferences. Mothers widely used e-Health related media, but use was associated with contextual factors. In public health efforts to reach new mothers, partnering with mother-favored Web sites, focusing on audience-relevant media, and adopting attributes of successful sites are recommended strategies. © 2017 Wiley Periodicals, Inc.

Distribution of Unlinked Transpositions of a Ds Element from a T-DNA Locus on Tomato Chromosome 4

PubMed Central

Briza, J.; Carroll, B. J.; Klimyuk, V. I.; Thomas, C. M.; Jones, D. A.; Jones, JDG.

1995-01-01

In maize, receptor sites for unlinked transpositions of Activator (Ac) elements are not distributed randomly. To test whether the same is true in tomato, the receptor sites for a Dissociation (Ds) element derived from Ac, were mapped for 26 transpositions unlinked to a donor T-DNA locus on chromosome 4. Four independent transposed Dss mapped to sites on chromosome 4 genetically unlinked to the donor T-DNA, consistent with a preference for transposition to unlinked sites on the same chromosome as opposed to sites on other chromosomes. There was little preference among the nondonor chromosomes, except perhaps for chromosome 2, which carried seven transposed Dss, but these could not be proven to be independent. However, these data, when combined with those from other studies in tomato examining the distribution of transposed Acs or Dss among nondonor chromosomes, suggest there may be absolute preferences for transposition irrespective of the chromosomal location of the donor site. If true, transposition to nondonor chromosomes in tomato would differ from that in maize, where the preference seems to be determined by the spatial arrangement of chromosomes in the interphase nucleus. The tomato lines carrying Ds elements at known locations are available for targeted transposon tagging experiments. PMID:8536985

7 CFR 3202.8 - Violations.

Code of Federal Regulations, 2014 CFR

2014-01-01

... certification of a biobased product constitutes a violation of this part. (4) USDA BioPreferred Program Web site... remove the product information from the USDA BioPreferred Program Web site and actively communicate the..., resume use of the certification mark. USDA will also restore the product information to the USDA Bio...

7 CFR 3202.8 - Violations.

Code of Federal Regulations, 2012 CFR

2012-01-01

... certification of a biobased product constitutes a violation of this part. (4) USDA BioPreferred Program Web site... remove the product information from the USDA BioPreferred Program Web site and actively communicate the..., resume use of the certification mark. USDA will also restore the product information to the USDA Bio...

7 CFR 3202.8 - Violations.

Code of Federal Regulations, 2013 CFR

2013-01-01

... certification of a biobased product constitutes a violation of this part. (4) USDA BioPreferred Program Web site... remove the product information from the USDA BioPreferred Program Web site and actively communicate the..., resume use of the certification mark. USDA will also restore the product information to the USDA Bio...

Centuries of domestication has not impaired oviposition site-selection function in the silkmoth, Bombyx mori

PubMed Central

Damodaram, Kamala Jayanthi Pagadala; Kempraj, Vivek; Aurade, Ravindra Mahadappa; Rajasekhar, Sowmya Bandhisara; Venkataramanappa, Ravindra Kothapalli; Nandagopal, Bakthavatsalam; Verghese, Abraham

2014-01-01

Oviposition site-selection in insects is mediated through innate recognition templates (IRTs) tuned to specific chemical cues. These cues aid gravid insects in choosing suitable oviposition sites and may even enhance the fitness of their offspring by warding off predators and parasitoids. However, studies on the evolution of oviposition site-selection and cues instigating oviposition in domesticated insects remain elusive. Using the interaction between the silkmoth, Bombyx mori, and its host plant mulberry, Morus alba, as a model system, we demonstrate that centuries of domestication of silkmoth has not impaired its oviposition site-selection function. Silkmoths significantly preferred mulberry leaves to filter paper as oviposition sites. Oviposition assays with filter paper, filter paper treated with leaf volatiles and leaf alone proved that surface texture was not a significant criterion for oviposition site-selection, but volatile cues were. Oviposition assays with electrophysiologically active compounds from mulberry revealed that two of the volatiles, valencene and α-humulene, aided moths in choosing suitable oviposition sites and enhanced egg-laying significantly. Moreover, we show that generalist egg-parasitoids are strongly repelled by valencene and α-humulene. Our results demonstrate that IRTs tuned to cues that aid crucial functions like oviposition site-selection are less likely to be impaired even after centuries of domestication. PMID:25503440

Colony-level variation in pollen collection and foraging preferences among wild-caught bumble bees (Hymenoptera: Apidae).

PubMed

Saifuddin, Mustafa; Jha, Shalene

2014-04-01

Given that many pollinators have exhibited dramatic declines related to habitat destruction, an improved understanding of pollinator resource collection across human-altered landscapes is essential to conservation efforts. Despite the importance of bumble bees (Bombus spp.) as global pollinators, little is known regarding how pollen collection patterns vary between individuals, colonies, and landscapes. In this study, Vosnesensky bumble bees (Bombus vosnesenskii Radoszkowski) were collected from a range of human-altered and natural landscapes in northern California. Extensive vegetation surveys and Geographic Information System (GIS)-based habitat classifications were conducted at each site, bees were genotyped to identify colony mates, and pollen loads were examined to identify visited plants. In contrast to predictions based on strong competitive interactions, pollen load composition was significantly more similar for bees captured in a shared study region compared with bees throughout the research area but was not significantly more similar for colony mates. Preference analyses revealed that pollen loads were not composed of the most abundant plant species per study region. The majority of ranked pollen preference lists were significantly correlated for pairwise comparisons of colony mates and individuals within a study region, whereas the majority of pairwise comparisons of ranked pollen preference lists between individuals located at separate study regions were uncorrelated. Results suggest that pollen load composition and foraging preferences are similar for bees throughout a shared landscape regardless of colony membership. The importance of native plant species in pollen collection is illustrated through preference analyses, and we suggest prioritization of specific rare native plant species for enhanced bumble bee pollen collection.

A socio-ecological adaptive approach to contaminated mega-site management: from 'control and correct' to 'coping with change'.

PubMed

Schirmer, Mario; Lyon, Ken; Armstrong, James E; Farrell, Katharine N

2012-01-01

Mega-sites have a notable impact on surrounding ecological systems. At such sites there are substantial risks associated with complex socio-ecological interactions that are hard to characterize, let alone model and predict. While the urge to control and clean-up mega-sites (control and correct) is understandable, rather than setting a goal of cleaning up such sites, we suggest a more realistic response strategy is to address these massive and persistent sources of contamination by acknowledging their position as new features of the socio-ecological landscapes within which they are located. As it seems nearly impossible to clean up such sites, we argue for consideration of a 'coping with change' rather than a 'control and correct' approach. This strategy recognizes that the current management option for a mega-site, in light of its physical complexities and due to changing societal preferences, geochemical transformations, hydrogeology knowledge and remedial technology options may not remain optimal in future, and therefore needs to be continuously adapted, as community, ecology, technology and understanding change over time. This approach creates an opportunity to consider the relationship between a mega-site and its human and ecological environments in a different and more dynamic way. Our proposed approach relies on iterative adaptive management to incorporate mega-site management into the overall socio-ecological systems of the site's context. This approach effectively embeds mega-site management planning in a triple bottom line and environmental sustainability structure, rather than simply using single measures of success, such as contaminant-based guidelines. Recognizing that there is probably no best solution for managing a mega-site, we present a starting point for engaging constructively with this seemingly intractable issue. Therefore, we aim to initiate discussion about a new approach to mega-site management, in which the complexity of the problems posed by mega-sites is reflected upon in its entirety. These complexities are associated with uncertainties and unknowns that have to be addressed, as they have an impact on the strategies being developed and applied. We contend that the best that can be hoped for in mega-site management is an acceptable solution for the current state of affairs, with good flexibility to modify strategies as new site conditions, remediation possibilities, community preferences and management objectives develop over time. Copyright © 2011 Elsevier B.V. All rights reserved.

ENHANCING RESERVOIR MANAGEMENT IN THE APPALACHIAN BASIN BY IDENTIFYING TECHNICAL BARRIER AND PREFERRED PRACTICES

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

Ronald R. McDowell; Khashayar Aminian; Katharine L. Avary

2003-09-01

The Preferred Upstream Management Practices (PUMP) project, a two-year study sponsored by the United States Department of Energy (USDOE), had three primary objectives: (1) the identification of problems, problematic issues, potential solutions and preferred practices related to oil production; (2) the creation of an Appalachian Regional Council to oversee and continue this investigation beyond the end of the project; and (3) the dissemination of investigative results to the widest possible audience, primarily by means of an interactive website. Investigation and identification of oil production problems and preferred management practices began with a Problem Identification Workshop in January of 2002. Threemore » general issues were selected by participants for discussion: Data Management; Reservoir Engineering; and Drilling Practices. At the same meeting, the concept of the creation of an oversight organization to evaluate and disseminated preferred management practices (PMP's) after the end of the project was put forth and volunteers were solicited. In-depth interviews were arranged with oil producers to gain more insight into problems and potential solutions. Project members encountered considerable reticence on the part of interviewees when it came to revealing company-specific production problems or company-specific solutions. This was the case even though interviewees were assured that all responses would be held in confidence. Nevertheless, the following production issues were identified and ranked in order of decreasing importance: Water production including brine disposal; Management of production and business data; Oil field power costs; Paraffin accumulation; Production practices including cementing. An number of secondary issues were also noted: Problems associated with Enhanced Oil Recovery (EOR) and Waterflooding; Reservoir characterization; Employee availability, training, and safety; and Sale and Purchase problems. One item was mentioned both in interviews and in the Workshop, as, perhaps, the key issue related to oil production in the Appalachian region - the price of a barrel of oil. Project members sought solutions to production problems from a number of sources. In general, the Petroleum Technology Transfer Council (PTTC) website, both regional and national, proved to be a fertile source of information. Technical issues included water production, paraffin accumulation, production practices, EOR and waterflooding were addressed in a number of SPE papers. Articles on reservoir characterization were found in both the AAPG Bulletin and in SPE papers. Project members extracted topical and keyword information from pertinent articles and websites and combined them in a database that was placed on the PUMP website. Because of difficulties finding potential members with the qualifications, interests, and flexibility of schedule to allow a long-term commitment, it was decided to implement the PMP Regional Council as a subcommittee of the Producer Advisory Group (PAG) sponsored by Appalachian Region PTTC. The advantages of this decision are that the PAG is in already in existence as a volunteer group interested in problem identification and implementation of solutions and that PAG members are unpaid, so no outside funds will be required to sustain the group. The PUMP website became active in October of 2002. The site is designed to evolve; as new information becomes available, it can be readily added to the site or the site can be modified to accommodate it. The site is interactive allowing users to search within the PUMP site, within the Appalachian Region PTTC site, or within the whole internet through the input of user-supplied key words for information on oil production problems and solutions. Since its inception in the Fall of 2002, the PUMP site has experienced a growing number of users of increasingly diverse nature and from an increasing geographic area. This indicates that the site is reaching its target audience in the Appalachian region and beyond. Following up on a commitment to technology transfer, a total of eight focused-technology workshops were sponsored by the Appalachian Region PTTC center at the request of the PUMP project. Five Welltender Operations and Safety seminars were held in Kentucky, West Virginia, Ohio, and Pennsylvania. A two-day Applied Reservoir Characterization seminar and a one-day course on Paraffin, Asphaltene, and Scale problems were held in Pennsylvania. A one-day workshop on Produced Water was held in OH. In addition to workshops and the PUMP website, the project also generated several topical reports available to the public through the website and through USDOE.« less

Interaction among Undergraduate Students: Does Age Matter?

ERIC Educational Resources Information Center

Gregoryk, Kerry; Eighmy, Myron

2009-01-01

This mixed method study described the interaction preferences among generational groups of undergraduate students and how these preferences factor into classroom interaction. The study utilized a two-phase process, starting with qualitative data gathered from focus groups. A published instrument was used to qualify participants for one of four…

Preceptor Perceptions of Virtual Quality Assurance Experiential Site Visits.

PubMed

Clarke, Cheryl L; Schott, Kathryn A; Arnold, Austin D

2018-05-01

Objective. To determine preceptor perceptions of the value of experiential quality assurance site visits between virtual and onsite visits, and to gauge preceptor opinions of the optimal method of site visits based on the type of visit received. Methods. Site visits (12 virtual and 17 onsite) were conducted with 29 APPE sites located at least 200 miles from campus. Participating preceptors were invited to complete an online post-visit survey adapted from a previously validated and published survey tool measuring preceptor perceptions of the value of traditional onsite visits. Results. Likert-type score averages for survey questions ranged from 4.2 to 4.6 in the virtual group and from 4.3 to 4.7 in the onsite group. No statistically significant difference was found between the two groups. Preceptors were more inclined to prefer the type of visit they received. Preceptors receiving onsite visits were also more likely to indicate no visit type preference. Conclusion. Preceptors perceived value from both onsite and virtual site visits. Preceptors who experienced virtual site visits highly preferred that methodology. This study suggests that virtual site visits may be a viable alternative for providing experiential quality assurance site visits from a preceptor's perspective.

Brain regions associated with the acquisition of conditioned place preference for cocaine vs. social interaction.

PubMed

El Rawas, Rana; Klement, Sabine; Kummer, Kai K; Fritz, Michael; Dechant, Georg; Saria, Alois; Zernig, Gerald

2012-01-01

Positive social interaction could play an essential role in switching the preference of the substance dependent individual away from drug related activities. We have previously shown that conditioned place preference (CPP) for cocaine at the dose of 15 mg/kg and CPP for four 15-min episodes of social interaction were equally strong when rats were concurrently conditioned for place preference by pairing cocaine with one compartment and social interaction with the other. The aim of the present study was to investigate the differential activation of brain regions related to the reward circuitry after acquisition/expression of cocaine CPP or social interaction CPP. Our findings indicate that cocaine CPP and social interaction CPP activated almost the same brain regions. However, the granular insular cortex and the dorsal part of the agranular insular cortex were more activated after cocaine CPP, whereas the prelimbic cortex and the core subregion of the nucleus accumbens were more activated after social interaction CPP. These results suggest that the insular cortex appears to be potently activated after drug conditioning learning while activation of the prelimbic cortex-nucleus accumbens core projection seems to be preferentially involved in the conditioning to non-drug stimuli such as social interaction.

How should periods without social interaction be scheduled? Children's preference for practical schedules of positive reinforcement.

PubMed

Luczynski, Kevin C; Hanley, Gregory P

2014-01-01

Several studies have shown that children prefer contingent reinforcement (CR) rather than yoked noncontingent reinforcement (NCR) when continuous reinforcement is programmed in the CR schedule. Preference has not, however, been evaluated for practical schedules that involve CR. In Study 1, we assessed 5 children's preference for obtaining social interaction via a multiple schedule (periods of fixed-ratio 1 reinforcement alternating with periods of extinction), a briefly signaled delayed reinforcement schedule, and an NCR schedule. The multiple schedule promoted the most efficient level of responding. In general, children chose to experience the multiple schedule and avoided the delay and NCR schedules, indicating that they preferred multiple schedules as the means to arrange practical schedules of social interaction. In Study 2, we evaluated potential controlling variables that influenced 1 child's preference for the multiple schedule and found that the strong positive contingency was the primary variable. © Society for the Experimental Analysis of Behavior.

Molecular dynamics of conformation-specific dopamine transporter-inhibitor complexes.

PubMed

Jean, Bernandie; Surratt, Christopher K; Madura, Jeffry D

2017-09-01

The recreational psychostimulant cocaine inhibits dopamine reuptake from the synapse, resulting in excessive stimulation of postsynaptic dopamine receptors in brain areas associated with reward and addiction. Cocaine binds to and stabilizes the outward- (extracellular-) facing conformation of the dopamine transporter (DAT) protein, while the low abuse potential DAT inhibitor benztropine prefers the inward- (cytoplasmic-) facing conformation. A correlation has been previously postulated between psychostimulant abuse potential and preference for the outward-facing DAT conformation. The 3β-aryltropane cocaine analogs LX10 and LX11, however, differ only in stereochemistry and share a preference for the outward-facing DAT, yet are reported to vary widely in abuse potential in an animal model. In search of the molecular basis for DAT conformation preference, complexes of cocaine, benztropine, LX10 or LX11 bound to each DAT conformation were subjected to 100ns of all-atom molecular dynamics simulation. Results were consistent with previous findings from cysteine accessibility assays used to assess an inhibitor's DAT conformation preference. The respective 2β- and 2α-substituted phenyltropanes of LX10 and LX11 interacted with hydrophobic regions of the DAT S1 binding site that were inaccessible to cocaine. Solvent accessibility measurements also revealed subtle differences in inhibitor positioning within a given DAT conformation. This work serves to advance our understanding of the conformational selectivity of DAT inhibitors and suggests that MD may be useful in antipsychostimulant therapeutic design. Copyright © 2017 Elsevier Inc. All rights reserved.

NO3- anions can act as Lewis acid in the solid state

NASA Astrophysics Data System (ADS)

Bauzá, Antonio; Frontera, Antonio; Mooibroek, Tiddo J.

2017-02-01

Identifying electron donating and accepting moieties is crucial to understanding molecular aggregation, which is of pivotal significance to biology. Anions such as NO3- are typical electron donors. However, computations predict that the charge distribution of NO3- is anisotropic and minimal on nitrogen. Here we show that when the nitrate's charge is sufficiently dampened by resonating over a larger area, a Lewis acidic site emerges on nitrogen that can interact favourably with electron rich partners. Surveys of the Cambridge Structural Database and Protein Data Bank reveal geometric preferences of some oxygen and sulfur containing entities around a nitrate anion that are consistent with this `π-hole bonding' geometry. Computations reveal donor-acceptor orbital interactions that confirm the counterintuitive Lewis π-acidity of nitrate.

Optimising web site designs for people with learning disabilities

PubMed Central

Williams, Peter; Hennig, Christian

2015-01-01

Much relevant internet-mediated information is inaccessible to people with learning disabilities because of difficulties in navigating the web. This paper reports on the methods undertaken to determine how information can be optimally presented for this cohort. Qualitative work is outlined where attributes relating to site layout affecting usability were elicited. A study comparing web sites of different design layouts exhibiting these attributes is discussed, with the emphasis on methodology. Eight interfaces were compared using various combinations of menu position (vertical or horizontal), text size and the absence or presence of images to determine which attributes of a site have the greatest performance impact. Study participants were also asked for their preferences, via a ‘smiley-face’ rating scale and simple interviews. ‘Acquiescence bias’ was minimised by avoiding polar (‘yes/no’) interrogatives, achieved by asking participants to compare layouts (such as horizontal versus vertical menu), with reasons coaxed from those able to articulate them. Preferred designs were for large text and images. This was the reverse of those facilitating fastest retrieval times, a discrepancy due to preferences being judged on aesthetic considerations. Design recommendations that reconcile preference and performance findings are offered. These include using a horizontal menu, juxtaposing images and text, and reducing text from sentences to phrases, thus facilitating preferred large text without increasing task times. PMID:26097431

Perceived professional needs of Korean science teachers majoring in chemical education and their preferences for online and on-site training

NASA Astrophysics Data System (ADS)

Noh, Taehee; Cha, Jeongho; Kang, Sukjin; Scharmann, Lawrence C.

2004-10-01

In this study, we investigated the perceived professional needs of Korean science teachers majoring in chemical education, and examined their preferences for online and on-site inservice teacher training programmes. The results were also compared with those of preservice teachers. Participants were 120 secondary school teachers and 67 preservice teachers, whose majors were either chemical education or science education with emphasis in chemistry. A questionnaire consisting of a modified Science Teacher Inventory of Need and a section concerning respondents' demographic information and their use of the Internet was administered. In contrast to previous studies, the perceived needs of Korean inservice and preservice teachers were found to be very strong in all 30 needs assessment items, and their prominent needs were from all seven categories. Preservice teachers indicated significantly greater needs than inservice teachers on several items. Korean teachers generally tended to prefer online inservice to traditional on-site training programmes, although they still preferred on-site types of programmes in areas such as conducting laboratory sessions and demonstrating manipulative skills. Preferences for online programmes tended to be stronger among preservice teachers than inservice teachers, and among non-veteran teachers than in veteran teachers. Educational implications are discussed.

First-principles study of the solid solution of hydrogen in lanthanum

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

Schoellhammer, Gunther; Herzig, Peter; Wolf, Walter

2011-09-01

Results from first-principles investigations of the energetical, structural, electronic, and vibrational properties of model structures probing the metal-rich region of the lanthanum-hydrogen system, i.e., the region of the solid solution of hydrogen in lanthanum, are presented. We have studied the site preference and the ordering tendency of hydrogen atoms interstitially bonded in close-packed lanthanum. Spatially separated hydrogen atoms have turned out to exhibit an energetical preference for the occupation of octahedral interstitial sites at low temperature. Indications for a reversal of the site preference in favor of the occupation of tetrahedral interstitial sites at elevated temperature have been found. Linearmore » arrangements consisting of pairs of octahedrally and/or tetrahedrally coordinated hydrogen atoms collinearly bonded to a central lanthanum atom have turned out to be energetically favorable structure elements. Further stabilization is achieved if such hydrogen pairs are in turn linked together so that extended chains of La-H bonds are formed. Pair formation and chain linking counteract the energetical preference for octahedral coordination observed for separated hydrogen atoms.« less

Monogenean parasites from fishes of the Vaal Dam, Gauteng Province, South Africa. I. Winter survey versus summer survey comparison from Labeo capensis (Smith, 1841) and Labeo umbratus (Smith, 1841) hosts.

PubMed

Crafford, Dionne; Luus-Powell, Wilmien; Avenant-Oldewage, Annemariè

2014-03-01

Indigenous South African Labeo spp. show promise with regard to development of semi-intensive aquaculture, yet little research on their monogenean fauna has been conducted. Ecological aspects of monogenean fauna of the moggel Labeo umbratus (Smith 1841) and the Orange River mudfish Labeo capensis (Smith 1841), as recorded during both winter and summer sampling surveys, are reported here. Fish were collected using gill nets, euthanized and gills removed and examined to both quantify parasite numbers and distribution on the gills. Results obtained support the hypothesis that gill site preference is not due to active choice for a particular attachment site, but rather a result of water flow over gills during respiration in conjunction with fish behaviour and habitat use. Interaction between individual elements investigated (temperature effects, parasite population dynamics and host population dynamics) may be largely responsible for seasonal differences in infection statistics of monogenean parasites. Such interactions should be investigated in future large scale ecological studies, in combination with experimental studies, to further elucidate these effects.

Oxidized Base Damage and Single-Strand Break Repair in Mammalian Genomes: Role of Disordered Regions and Posttranslational Modifications in Early Enzymes

PubMed Central

Hegde, Muralidhar L.; Izumi, Tadahide; Mitra, Sankar

2012-01-01

Oxidative genome damage induced by reactive oxygen species includes oxidized bases, abasic (AP) sites, and single-strand breaks, all of which are repaired via the evolutionarily conserved base excision repair/single-strand break repair (BER/SSBR) pathway. BER/SSBR in mammalian cells is complex, with preferred and backup sub-pathways, and is linked to genome replication and transcription. The early BER/SSBR enzymes, namely, DNA glycosylases (DGs) and the end-processing proteins such as abasic endonuclease 1 (APE1), form complexes with downstream repair (and other noncanonical) proteins via pairwise interactions. Furthermore, a unique feature of mammalian early BER/ SSBR enzymes is the presence of a disordered terminal extension that is absent in their Escherichia coli prototypes. These nonconserved segments usually contain organelle-targeting signals, common interaction interfaces, and sites of posttranslational modifications that may be involved in regulating their repair function including lesion scanning. Finally, the linkage of BER/SSBR deficiency to cancer, aging, and human neurodegenerative diseases, and therapeutic targeting of BER/SSBR are discussed. PMID:22749145

Native Predators Do Not Influence Invasion Success of Pacific Lionfish on Caribbean Reefs

PubMed Central

Hackerott, Serena; Valdivia, Abel; Green, Stephanie J.; Côté, Isabelle M.; Cox, Courtney E.; Akins, Lad; Layman, Craig A.; Precht, William F.; Bruno, John F.

2013-01-01

Biotic resistance, the process by which new colonists are excluded from a community by predation from and/or competition with resident species, can prevent or limit species invasions. We examined whether biotic resistance by native predators on Caribbean coral reefs has influenced the invasion success of red lionfishes (Pterois volitans and Pterois miles), piscivores from the Indo-Pacific. Specifically, we surveyed the abundance (density and biomass) of lionfish and native predatory fishes that could interact with lionfish (either through predation or competition) on 71 reefs in three biogeographic regions of the Caribbean. We recorded protection status of the reefs, and abiotic variables including depth, habitat type, and wind/wave exposure at each site. We found no relationship between the density or biomass of lionfish and that of native predators. However, lionfish densities were significantly lower on windward sites, potentially because of habitat preferences, and in marine protected areas, most likely because of ongoing removal efforts by reserve managers. Our results suggest that interactions with native predators do not influence the colonization or post-establishment population density of invasive lionfish on Caribbean reefs. PMID:23874565

Native predators do not influence invasion success of pacific lionfish on Caribbean reefs.

PubMed

Hackerott, Serena; Valdivia, Abel; Green, Stephanie J; Côté, Isabelle M; Cox, Courtney E; Akins, Lad; Layman, Craig A; Precht, William F; Bruno, John F

2013-01-01

Biotic resistance, the process by which new colonists are excluded from a community by predation from and/or competition with resident species, can prevent or limit species invasions. We examined whether biotic resistance by native predators on Caribbean coral reefs has influenced the invasion success of red lionfishes (Pterois volitans and Pterois miles), piscivores from the Indo-Pacific. Specifically, we surveyed the abundance (density and biomass) of lionfish and native predatory fishes that could interact with lionfish (either through predation or competition) on 71 reefs in three biogeographic regions of the Caribbean. We recorded protection status of the reefs, and abiotic variables including depth, habitat type, and wind/wave exposure at each site. We found no relationship between the density or biomass of lionfish and that of native predators. However, lionfish densities were significantly lower on windward sites, potentially because of habitat preferences, and in marine protected areas, most likely because of ongoing removal efforts by reserve managers. Our results suggest that interactions with native predators do not influence the colonization or post-establishment population density of invasive lionfish on Caribbean reefs.

Habitat structure mediates predation risk for sedentary prey: Experimental tests of alternative hypotheses

USGS Publications Warehouse

Chalfoun, A.D.; Martin, T.E.

2009-01-01

Predation is an important and ubiquitous selective force that can shape habitat preferences of prey species, but tests of alternative mechanistic hypotheses of habitat influences on predation risk are lacking. 2. We studied predation risk at nest sites of a passerine bird and tested two hypotheses based on theories of predator foraging behaviour. The total-foliage hypothesis predicts that predation will decline in areas of greater overall vegetation density by impeding cues for detection by predators. The potential-prey-site hypothesis predicts that predation decreases where predators must search more unoccupied potential nest sites. 3. Both observational data and results from a habitat manipulation provided clear support for the potential-prey-site hypothesis and rejection of the total-foliage hypothesis. Birds chose nest patches containing both greater total foliage and potential nest site density (which were correlated in their abundance) than at random sites, yet only potential nest site density significantly influenced nest predation risk. 4. Our results therefore provided a clear and rare example of adaptive nest site selection that would have been missed had structural complexity or total vegetation density been considered alone. 5. Our results also demonstrated that interactions between predator foraging success and habitat structure can be more complex than simple impedance or occlusion by vegetation. ?? 2008 British Ecological Society.

Habitat selection in a rocky landscape: experimentally decoupling the influence of retreat site attributes from that of landscape features.

PubMed

Croak, Benjamin M; Pike, David A; Webb, Jonathan K; Shine, Richard

2012-01-01

Organisms selecting retreat sites may evaluate not only the quality of the specific shelter, but also the proximity of that site to resources in the surrounding area. Distinguishing between habitat selection at these two spatial scales is complicated by co-variation among microhabitat factors (i.e., the attributes of individual retreat sites often correlate with their proximity to landscape features). Disentangling this co-variation may facilitate the restoration or conservation of threatened systems. To experimentally examine the role of landscape attributes in determining retreat-site quality for saxicolous ectotherms, we deployed 198 identical artificial rocks in open (sun-exposed) sites on sandstone outcrops in southeastern Australia, and recorded faunal usage of those retreat sites over the next 29 months. Several landscape-scale attributes were associated with occupancy of experimental rocks, but different features were important for different species. For example, endangered broad-headed snakes (Hoplocephalus bungaroides) preferred retreat sites close to cliff edges, flat rock spiders (Hemicloea major) preferred small outcrops, and velvet geckos (Oedura lesueurii) preferred rocks close to the cliff edge with higher-than-average sun exposure. Standardized retreat sites can provide robust experimental data on the effects of landscape-scale attributes on retreat site selection, revealing interspecific divergences among sympatric taxa that use similar habitats.

An alternative pathway for marine nitrous oxide production at oxic-anoxic interfaces from coupled biotic-abiotic reactions

NASA Astrophysics Data System (ADS)

Glass, J. B.; Stanton, C. L.; Ochoa, H.; Haslun, J. A.; Gandhi, H.; Taillefert, M.; Dichristina, T. J.; Stewart, F. J.; Klotz, M. G.; Ostrom, N. E.

2016-02-01

Marine emissions of nitrous oxide (N2O), a potent greenhouse gas, comprise approximately a third of global sources. Recent evidence suggests that the dominant source of N2O in seawater is the activity of ammonia-oxidizing Thaumarchaeota that lack characterized N2O-generating enzymes. Nitrous oxide may arise from a novel enzyme and/or abiotic reactions between nitrification intermediates, hydroxylamine (NH2OH) and nitric oxide (NO), and redox-active metals in seawater. Isotopic site preference, or difference in δ15N between the two nitrogen atoms in N2O, has been used as tracer for microbial N2O production pathways (-10 to 0‰ for nitrifier-denitrification and denitrification vs. 30-37‰ for nitrification via NH2OH oxidation). Seawater N2O site preference falls in between these two characterized end members, suggesting simultaneous production via a combination of both microbial pathways or via a novel mechanism with intermediate site preference. Here we show significant N2O production in abiotic experiments after addition of iron to seawater containing NH2OH and NO. The N2O produced from chemical reduction of NO by Fe(II) had a site preference of 16‰ whereas N2O produced from abiotic NH2OH oxidation had a site preference of 31‰. We propose that coupled biotic-abiotic N2O production pathways could contribute significant sources of N2O at marine oxic-anoxic interfaces.

Cocrystals of 5-fluorocytosine. I. Coformers with fixed hydrogen-bonding sites.

PubMed

Tutughamiarso, Maya; Wagner, Guido; Egert, Ernst

2012-08-01

The antifungal drug 5-fluorocytosine (4-amino-5-fluoro-1,2-dihydropyrimidin-2-one) was cocrystallized with five complementary compounds in order to better understand its drug-receptor interaction. The first two compounds, 2-aminopyrimidine (2-amino-1,3-diazine) and N-acetylcreatinine (N-acetyl-2-amino-1-methyl-5H-imidazol-4-one), exhibit donor-acceptor sites for R(2)(2)(8) heterodimer formation with 5-fluorocytosine. Such a heterodimer is observed in the cocrystal with 2-aminopyrimidine (I); in contrast, 5-fluorocytosine and N-acetylcreatinine [which forms homodimers in its crystal structure (II)] are connected only by a single hydrogen bond in (III). The other three compounds 6-aminouracil (6-amino-2,4-pyrimidinediol), 6-aminoisocytosine (2,6-diamino-3H-pyrimidin-4-one) and acyclovir [acycloguanosine or 2-amino-9-[(2-hydroxyethoxy)methyl]-1,9-dihydro-6H-purin-6-one] possess donor-donor-acceptor sites; therefore, they can interact with 5-fluorocytosine to form a heterodimer linked by three hydrogen bonds. In the cocrystals with 6-aminoisocytosine (Va)-(Vd), as well as in the cocrystal with the antiviral drug acyclovir (VII), the desired heterodimers are observed. However, they are not formed in the cocrystal with 6-aminouracil (IV), where the components are connected by two hydrogen bonds. In addition, a solvent-free structure of acyclovir (VI) was obtained. A comparison of the calculated energies released during dimer formation helped to rationalize the preference for hydrogen-bonding interactions in the various cocrystal structures.

Interactions of 2’-O-methyl oligoribonucleotides with the RNA models of the 30S subunit A-site

PubMed Central

Jasiński, Maciej; Kulik, Marta; Wojciechowska, Monika; Stolarski, Ryszard

2018-01-01

Synthetic oligonucleotides targeting functional regions of the prokaryotic rRNA could be promising antimicrobial agents. Indeed, such oligonucleotides were proven to inhibit bacterial growth. 2’-O-methylated (2’-O-Me) oligoribonucleotides with a sequence complementary to the decoding site in 16S rRNA were reported as inhibitors of bacterial translation. However, the binding mode and structures of the formed complexes, as well as the level of selectivity of the oligonucleotides between the prokaryotic and eukaryotic target, were not determined. We have analyzed three 2’-O-Me oligoribonucleotides designed to hybridize with the models of the prokaryotic rRNA containing two neighboring aminoglycoside binding pockets. One pocket is the paromomycin/kanamycin binding site corresponding to the decoding site in the small ribosomal subunit and the other one is the close-by hygromycin B binding site whose dynamics has not been previously reported. Molecular dynamics (MD) simulations, as well as isothermal titration calorimetry, gel electrophoresis and spectroscopic studies have shown that the eukaryotic rRNA model is less conformationally stable (in terms of hydrogen bonds and stacking interactions) than the corresponding prokaryotic one. In MD simulations of the eukaryotic construct, the nucleotide U1498, which plays an important role in correct positioning of mRNA during translation, is flexible and spontaneously flips out into the solvent. In solution studies, the 2’-O-Me oligoribonucleotides did not interact with the double stranded rRNA models but all formed stable complexes with the single-stranded prokaryotic target. 2’-O-Me oligoribonucleotides with one and two mismatches bound less tightly to the eukaryotic target. This shows that at least three mismatches between the 2’-O-Me oligoribonucleotide and eukaryotic rRNA are required to ensure target selectivity. The results also suggest that, in the ribosome environment, the strand invasion is the preferred binding mode of 2’-O-Me oligoribonucleotides targeting the aminoglycoside binding sites in 16S rRNA. PMID:29351348

Interaction of an antiepileptic drug, lamotrigine with human serum albumin (HSA): Application of spectroscopic techniques and molecular modeling methods.

PubMed

Poureshghi, Fatemeh; Ghandforoushan, Parisa; Safarnejad, Azam; Soltani, Somaieh

2017-01-01

Lamotrigine (an epileptic drug) interaction with human serum albumin (HSA) was investigated by fluorescence, UV-Vis, FTIR, CD spectroscopic techniques, and molecular modeling methods. Binding constant (K b ) of 5.74×10 3 and number of binding site of 0.97 showed that there is a slight interaction between lamotrigine and HSA. Thermodynamic studies was constructed using the flourimetric titrations in three different temperatures and the resulted data used to calculate the parameters using Vant Hoff equation. Decreased Stern Volmer quenching constant by enhanced temperature revealed the static quenching mechanism. Negative standard enthalpy (ΔH) and standard entropy (ΔS) changes indicated that van der Waals interactions and hydrogen bonds were dominant forces which facilitate the binding of Lamotrigine to HSA, the results were confirmed by molecular docking studies which showed no hydrogen binding. The FRET studies showed that there is a possibility of energy transfer between Trp214 and lamotrigine. Also the binding of lamotrigine to HSA in the studied concentrations was not as much as many other drugs, but the secondary structure of the HSA was significantly changed following the interaction in a way that α-helix percentage was reduced from 67% to 57% after the addition of lamotrigine in the molar ratio of 4:1 to HSA. According to the docking studies, lamotrigine binds to IB site preferably. Copyright © 2016. Published by Elsevier B.V.

Multiple nucleotide preferences determine cleavage-site recognition by the HIV-1 and M-MuLV RNases H.

PubMed

Schultz, Sharon J; Zhang, Miaohua; Champoux, James J

2010-03-19

The RNase H activity of reverse transcriptase is required during retroviral replication and represents a potential target in antiviral drug therapies. Sequence features flanking a cleavage site influence the three types of retroviral RNase H activity: internal, DNA 3'-end-directed, and RNA 5'-end-directed. Using the reverse transcriptases of HIV-1 (human immunodeficiency virus type 1) and Moloney murine leukemia virus (M-MuLV), we evaluated how individual base preferences at a cleavage site direct retroviral RNase H specificity. Strong test cleavage sites (designated as between nucleotide positions -1 and +1) for the HIV-1 and M-MuLV enzymes were introduced into model hybrid substrates designed to assay internal or DNA 3'-end-directed cleavage, and base substitutions were tested at specific nucleotide positions. For internal cleavage, positions +1, -2, -4, -5, -10, and -14 for HIV-1 and positions +1, -2, -6, and -7 for M-MuLV significantly affected RNase H cleavage efficiency, while positions -7 and -12 for HIV-1 and positions -4, -9, and -11 for M-MuLV had more modest effects. DNA 3'-end-directed cleavage was influenced substantially by positions +1, -2, -4, and -5 for HIV-1 and positions +1, -2, -6, and -7 for M-MuLV. Cleavage-site distance from the recessed end did not affect sequence preferences for M-MuLV reverse transcriptase. Based on the identified sequence preferences, a cleavage site recognized by both HIV-1 and M-MuLV enzymes was introduced into a sequence that was otherwise resistant to RNase H. The isolated RNase H domain of M-MuLV reverse transcriptase retained sequence preferences at positions +1 and -2 despite prolific cleavage in the absence of the polymerase domain. The sequence preferences of retroviral RNase H likely reflect structural features in the substrate that favor cleavage and represent a novel specificity determinant to consider in drug design. Copyright (c) 2010 Elsevier Ltd. All rights reserved.

How Hispanic Patients Address Ambiguous versus Unambiguous Bias in the Doctor's Office

PubMed Central

Bean, Meghan G.; Covarrubias, Rebecca; Stone, Jeff

2014-01-01

Two studies examined Hispanic individuals’ preferences for using ten different bias reduction strategies when interacting with a doctor whose beliefs about their group were either ambiguous or clearly biased. Consistent with predictions, participants who imagined interacting with a doctor whose beliefs were ambiguous preferred strategies that facilitate positive doctor-patient interactions, whereas participants whose doctor explicitly endorsed negative stereotypes about their group preferred strategies that address stereotype content. The results also revealed that, regardless of whether the doctor's beliefs were ambiguous or clearly biased, stigma consciousness predicted participants’ preferences for using strategies that address stereotype content. These findings suggest that both doctors’ behavior and individual-level factors influence how minority individuals choose to behave in a healthcare setting. PMID:25395691

An online means of testing asymmetries in seating preference reveals a bias for airplanes and theaters.

PubMed

Nicholls, Michael E R; Thomas, Nicole A; Loetscher, Tobias

2013-08-01

The aim of this study was to investigate asymmetrical interactions between humans and their environment using online seat booking sites. Functional differences between the cerebral hemispheres affect the choices people make. For example, when asked to imagine going to a cinema, people preferentially select seats to the right We investigated whether this experimental research generalizes to online booking sites for aircraft and theaters. Occupancy rates for seats taken on the left and right sides were assessed for 100 airline flights with 12,762 available seats and 37 theater performances with 34,456 seats. On the basis of previous research, a rightward bias was predicted for aircraft and theaters. For aircraft, contrary to expectation, occupancy rate was higher for left- compared with right-side seats. For theaters, a rightward bias was observed when the theater was less than half full.The bias was not affected by the orientation of the map. For aircraft, the leftward preference could be attributable to a rightward turning bias or a "feeling" that the port seats are closer to the exit, even though they are not. For theaters, the data demonstrate that the rightward preference observed in earlier studies exists only when the theater is relatively empty. Asymmetrical seating may play an important role in the efficient assimilation of information from the environment, and this role should take this into account when designing effective human-environment interfaces.The online method of assessing seating used in the current study provides an informative and potentially powerful means of assessing asymmetries in human perception and action.

Coarse-Grained Molecular Dynamics Simulations of Membrane-Trehalose Interactions.

PubMed

Kapla, Jon; Stevensson, Baltzar; Maliniak, Arnold

2016-09-15

It is well established that trehalose (TRH) affects the physical properties of lipid bilayers and stabilizes biological membranes. We present molecular dynamics (MD) computer simulations to investigate the interactions between lipid membranes formed by 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) and TRH. Both atomistic and coarse-grained (CG) interaction models were employed, and the coarse graining of DMPC leads to a reduction in the acyl chain length corresponding to a 1,2-dilauroyl-sn-glycero-3-phosphocholine lipid (DLPC). Several modifications of the Martini interaction model, used for CG simulations, were implemented, resulting in different potentials of mean force (PMFs) for DMPC bilayer-TRH interactions. These PMFs were subsequently used in a simple two-site analytical model for the description of sugar binding at the membrane interface. In contrast to that in atomistic MD simulations, the binding in the CG model was not in agreement with the two-site model. Our interpretation is that the interaction balance, involving water, TRH, and lipids, in the CG systems needs further tuning of the force-field parameters. The area per lipid is only weakly affected by TRH concentration, whereas the compressibility modulus related to the fluctuations of the membrane increases with an increase in TRH content. In agreement with experimental findings, the bending modulus is not affected by the inclusion of TRH. The important aspects of lipid bilayer interactions with biomolecules are membrane curvature generation and sensing. In the present investigation, membrane curvature is generated by artificial buckling of the bilayer in one dimension. It turns out that TRH prefers the regions with the highest curvature, which enables the most favorable situation for lipid-sugar interactions.

Site-preference and valency for rare-earth sites in (R-Ce)(2)Fe14B magnets

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

Alam, A; Khan, M; McCallum, RW

2013-01-28

Rare-earth (R) permanent magnets of R2Fe14B have technological importance due to their high energy products, and they have two R-sites (Wyckoff 4f and 4g, with four-fold multiplicity) that affect chemistry and valence. Designing magnetic behavior and stability via alloying is technologically relevant to reduce critical (expensive) R-content while retaining key properties; cerium, an abundant (cheap) R-element, offers this potential. We calculate magnetic properties and Ce site preference in (R1-xCex)(2)Fe14B [R = La, Nd] using density functional theory (DFT) methods-including a DFT+U scheme to treat localized 4f-electrons. Fe moments compare well with neutron data-almost unaffected by Hubbard U, and weakly affectedmore » by spin-orbit coupling. In La2Fe14B, Ce alloys for 0 <= x <= 1 and prefers smaller R(4f) sites, as observed, a trend we find unaffected by valence. Whereas, in Nd2Fe14B, Ce is predicted to have limited alloying (x <= 0.3) with a preference for larger R(4g) sites, resulting in weak partial ordering and segregation. The Curie temperatures versus x for (Nd, Ce) were predicted for a typical sample processing and verified experimentally. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4789527]« less

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

Miller, Daniel P.; Tymińska, Nina; Zurek, Eva, E-mail: ezurek@buffalo.edu

Dispersion corrected Density Functional Theory calculations were employed to study the adsorption of benzenes derivatized with functional groups encompassing a large region of the activated/deactivated spectrum to the Ag(111) surface. Benzenes substituted with weak activating or deactivating groups, such as methyl and fluoro, do not have a strong preference for adsorbing to a particular site on the substrate, with the corrugations in the potential energy surface being similar to those of benzene. Strong activating (N(CH{sub 3}){sub 2}) and deactivating (NO{sub 2}) groups, on the other hand, possess a distinct site preference. The nitrogen in the former prefers to lie abovemore » a silver atom (top site), but in the latter a hollow hexagonal-closed-packed (H{sub hcp}) site of the Ag(111) surface is favored instead. Benzenes derivatized with classic activating groups donate electron density from their highest occupied molecular orbital to the surface, and those functionalized with deactivating groups withdraw electron density from the surface into orbitals that are unoccupied in the gas phase. For benzenes functionalized with two substituents, the groups that are strongly activating or deactivating control the site preference and the other groups assume sites that are, to a large degree, dictated by their positions on the benzene ring. The relative stabilities of the ortho, meta, and para positional isomers of disubstituted benzenes can, in some cases, be modified by adsorption to the surface.« less

Increased frequency of social interaction is associated with enjoyment enhancement and reward system activation

PubMed Central

Kawamichi, Hiroaki; Sugawara, Sho K.; Hamano, Yuki H.; Makita, Kai; Kochiyama, Takanori; Sadato, Norihiro

2016-01-01

Positive social interactions contribute to the sense that one’s life has meaning. Enjoyment of feelings associated through social interaction motivates humans to build social connections according to their personal preferences. Therefore, we hypothesized that social interaction itself activates the reward system in a manner that depends upon individual interaction preferences. To test this hypothesis, we conducted a functional magnetic resonance imaging (fMRI) study in which 38 participants played a virtual ball-toss game in which the number of ball tosses to the participant was either similar to (normal-frequency condition) or higher than (high-frequency condition) the number of tosses to the other players. Participants reported greater-than-anticipated enjoyment during the high-frequency condition, suggesting that receiving a social reward led to unexpected positive feelings. Consistent with this, the high-frequency condition produced stronger activation in the ventral striatum, which is part of the reward system, and the precuneus, representing positive self-image, which might be translated to social reward. Furthermore, ventral striatal activation covaried with individual participants’ preference for interactions with others. These findings suggest that an elevated frequency of social interaction is represented as a social reward, which might motivate individuals to promote social interaction in a manner that is modulated by personal preference. PMID:27090501

Increased frequency of social interaction is associated with enjoyment enhancement and reward system activation.

PubMed

Kawamichi, Hiroaki; Sugawara, Sho K; Hamano, Yuki H; Makita, Kai; Kochiyama, Takanori; Sadato, Norihiro

2016-04-19

Positive social interactions contribute to the sense that one's life has meaning. Enjoyment of feelings associated through social interaction motivates humans to build social connections according to their personal preferences. Therefore, we hypothesized that social interaction itself activates the reward system in a manner that depends upon individual interaction preferences. To test this hypothesis, we conducted a functional magnetic resonance imaging (fMRI) study in which 38 participants played a virtual ball-toss game in which the number of ball tosses to the participant was either similar to (normal-frequency condition) or higher than (high-frequency condition) the number of tosses to the other players. Participants reported greater-than-anticipated enjoyment during the high-frequency condition, suggesting that receiving a social reward led to unexpected positive feelings. Consistent with this, the high-frequency condition produced stronger activation in the ventral striatum, which is part of the reward system, and the precuneus, representing positive self-image, which might be translated to social reward. Furthermore, ventral striatal activation covaried with individual participants' preference for interactions with others. These findings suggest that an elevated frequency of social interaction is represented as a social reward, which might motivate individuals to promote social interaction in a manner that is modulated by personal preference.

Brain regions associated with the acquisition of conditioned place preference for cocaine vs. social interaction

PubMed Central

El Rawas, Rana; Klement, Sabine; Kummer, Kai K.; Fritz, Michael; Dechant, Georg; Saria, Alois; Zernig, Gerald

2012-01-01

Positive social interaction could play an essential role in switching the preference of the substance dependent individual away from drug related activities. We have previously shown that conditioned place preference (CPP) for cocaine at the dose of 15 mg/kg and CPP for four 15-min episodes of social interaction were equally strong when rats were concurrently conditioned for place preference by pairing cocaine with one compartment and social interaction with the other. The aim of the present study was to investigate the differential activation of brain regions related to the reward circuitry after acquisition/expression of cocaine CPP or social interaction CPP. Our findings indicate that cocaine CPP and social interaction CPP activated almost the same brain regions. However, the granular insular cortex and the dorsal part of the agranular insular cortex were more activated after cocaine CPP, whereas the prelimbic cortex and the core subregion of the nucleus accumbens were more activated after social interaction CPP. These results suggest that the insular cortex appears to be potently activated after drug conditioning learning while activation of the prelimbic cortex—nucleus accumbens core projection seems to be preferentially involved in the conditioning to non-drug stimuli such as social interaction. PMID:23015784

Internet Sex Ads for MSM and Partner Selection Criteria: The Potency of Race/Ethnicity Online

PubMed Central

Paul, Jay P.; Ayala, George; Choi, Kyung-Hee

2009-01-01

The explosive growth in Internet use by MSM to find sexual partners has been noted in the research literature. However, little attention has been given to the impact of participating in this online sexual marketplace for MSM of color, despite race/ethnicity as a frequently used selection criterion in personal ads or profiles. Six focus group discussions [n=50], and 35 in-depth qualitative interviews were conducted with African American, Latino, Asian and Pacific Islander MSM in Los Angeles, which included discussion of their use of Internet sites to meet/interact with other MSM. Men reported race/ethnicity as a pervasive and powerful factor in facilitating or derailing Internet-mediated sexual encounters. The racialized interactions that MSM of color reported ranged from simple expressions of race-based preferences to blatantly discriminatory/hostile interactions and often demeaning race-based sexual objectification. Experiences of rejection and a perceived hierarchy of value in the sexual market based on race had definite costs for these MSM using these online sites. Furthermore, the private and solitary nature of seeking partners online meant that there was little to buffer the corrosive aspects of those negative experiences. These online dynamics have implications for the power balance in Internet-mediated sexual liaisons, including sexual decision-making and sexual risk. PMID:21322176

Nest-site preference of northern goshawks in southcentral Wyoming

Treesearch

John R. Squires; Leonard F. Ruggiero

1996-01-01

In 1992, we studied the nest-site preference of goshawks (Accipiter gentilis atricapillus) nesting in lodgepole pine (Pinus contorta) forests of the Medicine Bow National Forest, southcentral Wyoming. For 39 active pairs of goshawks, we described nesting habitat at 3 spatial scales: nest tree, nest-tree area (0.04 ha circle centered at nest tree), and nest stand (...

What users want in e-commerce design: effects of age, education and income.

PubMed

Lightner, Nancy J

2003-01-15

Preferences for certain characteristics of an online shopping experience may be related to demographic data. This paper discusses the characteristics of that experience, demographic data and preferences by demographic group. The results of an online survey of 488 individuals in the United States indicate that respondents are generally satisfied with their online shopping experiences, with security, information quality and information quantity ranking first in importance overall. The sensory impact of a site ranked last overall of the seven characteristics measured. Preferences for these characteristics in e-commerce sites were differentiated by age, education and income. The sensory impact of sites became less important as respondents increased in age, income or education. As the income of respondents increased, the importance of the reputation of the vendor rose. Web site designers may incorporate these findings into the design of e-commerce sites in an attempt to increase the shopping satisfaction of their users. Results from the customer relationship management portion of the survey suggest that current push technologies and site personalization are not an effective means of achieving user satisfaction.

Signatures of Pleiotropy, Economy and Convergent Evolution in a Domain-Resolved Map of Human–Virus Protein–Protein Interaction Networks

PubMed Central

Garamszegi, Sara; Franzosa, Eric A.; Xia, Yu

2013-01-01

A central challenge in host-pathogen systems biology is the elucidation of general, systems-level principles that distinguish host-pathogen interactions from within-host interactions. Current analyses of host-pathogen and within-host protein-protein interaction networks are largely limited by their resolution, treating proteins as nodes and interactions as edges. Here, we construct a domain-resolved map of human-virus and within-human protein-protein interaction networks by annotating protein interactions with high-coverage, high-accuracy, domain-centric interaction mechanisms: (1) domain-domain interactions, in which a domain in one protein binds to a domain in a second protein, and (2) domain-motif interactions, in which a domain in one protein binds to a short, linear peptide motif in a second protein. Analysis of these domain-resolved networks reveals, for the first time, significant mechanistic differences between virus-human and within-human interactions at the resolution of single domains. While human proteins tend to compete with each other for domain binding sites by means of sequence similarity, viral proteins tend to compete with human proteins for domain binding sites in the absence of sequence similarity. Independent of their previously established preference for targeting human protein hubs, viral proteins also preferentially target human proteins containing linear motif-binding domains. Compared to human proteins, viral proteins participate in more domain-motif interactions, target more unique linear motif-binding domains per residue, and contain more unique linear motifs per residue. Together, these results suggest that viruses surmount genome size constraints by convergently evolving multiple short linear motifs in order to effectively mimic, hijack, and manipulate complex host processes for their survival. Our domain-resolved analyses reveal unique signatures of pleiotropy, economy, and convergent evolution in viral-host interactions that are otherwise hidden in the traditional binary network, highlighting the power and necessity of high-resolution approaches in host-pathogen systems biology. PMID:24339775

Signatures of pleiotropy, economy and convergent evolution in a domain-resolved map of human-virus protein-protein interaction networks.

PubMed

Garamszegi, Sara; Franzosa, Eric A; Xia, Yu

2013-01-01

A central challenge in host-pathogen systems biology is the elucidation of general, systems-level principles that distinguish host-pathogen interactions from within-host interactions. Current analyses of host-pathogen and within-host protein-protein interaction networks are largely limited by their resolution, treating proteins as nodes and interactions as edges. Here, we construct a domain-resolved map of human-virus and within-human protein-protein interaction networks by annotating protein interactions with high-coverage, high-accuracy, domain-centric interaction mechanisms: (1) domain-domain interactions, in which a domain in one protein binds to a domain in a second protein, and (2) domain-motif interactions, in which a domain in one protein binds to a short, linear peptide motif in a second protein. Analysis of these domain-resolved networks reveals, for the first time, significant mechanistic differences between virus-human and within-human interactions at the resolution of single domains. While human proteins tend to compete with each other for domain binding sites by means of sequence similarity, viral proteins tend to compete with human proteins for domain binding sites in the absence of sequence similarity. Independent of their previously established preference for targeting human protein hubs, viral proteins also preferentially target human proteins containing linear motif-binding domains. Compared to human proteins, viral proteins participate in more domain-motif interactions, target more unique linear motif-binding domains per residue, and contain more unique linear motifs per residue. Together, these results suggest that viruses surmount genome size constraints by convergently evolving multiple short linear motifs in order to effectively mimic, hijack, and manipulate complex host processes for their survival. Our domain-resolved analyses reveal unique signatures of pleiotropy, economy, and convergent evolution in viral-host interactions that are otherwise hidden in the traditional binary network, highlighting the power and necessity of high-resolution approaches in host-pathogen systems biology.

The structure and inhibition of human diamine oxidase†,‡

PubMed Central

McGrath, Aaron P; Hilmer, Kimberly M; Collyer, Charles A; Shepard, Eric M; Elmore, Bradley O.; Brown, Doreen E; Dooley, David M; Guss, J Mitchell

2009-01-01

Humans have three functioning genes that code for copper-containing amine oxidases. The product of the AOC1 gene is a so-called diamine oxidase (hDAO), named for its substrate preference for diamines, particularly histamine. hDAO has been cloned and expressed in insect cells and the structure of the native enzyme determined by X-ray crystallography to a resolution of 1.8 Å. The homodimeric structure has the archetypal amine oxidase fold. Two active sites, one in each subunit, are characterized by the presence of a copper ion and a topaquinone residue formed by the post-translational modification of a tyrosine. Although hDAO shares 37.9 % sequence identity with another human copper amine oxidase, semicarbazide sensitive amine oxidase or vascular adhesion protein-1, its substrate binding pocket and entry channel are distinctly different in accord with the different substrate specificities. The structures of two inhibitor complexes of hDAO, berenil and pentamidine, have been refined to resolutions of 2.1 Å and 2.2 Å, respectively. They bind non-covalently in the active site channel. The inhibitor binding suggests that an aspartic acid residue, conserved in all diamine oxidases but absent from other amine oxidases, is responsible for the diamine specificity by interacting with the second amino group of preferred diamine substrates. PMID:19764817

PDB_Hydro: incorporating dipolar solvents with variable density in the Poisson-Boltzmann treatment of macromolecule electrostatics.

PubMed

Azuara, Cyril; Lindahl, Erik; Koehl, Patrice; Orland, Henri; Delarue, Marc

2006-07-01

We describe a new way to calculate the electrostatic properties of macromolecules which eliminates the assumption of a constant dielectric value in the solvent region, resulting in a Generalized Poisson-Boltzmann-Langevin equation (GPBLE). We have implemented a web server (http://lorentz.immstr.pasteur.fr/pdb_hydro.php) that both numerically solves this equation and uses the resulting water density profiles to place water molecules at preferred sites of hydration. Surface atoms with high or low hydration preference can be easily displayed using a simple PyMol script, allowing for the tentative prediction of the dimerization interface in homodimeric proteins, or lipid binding regions in membrane proteins. The web site includes options that permit mutations in the sequence as well as reconstruction of missing side chain and/or main chain atoms. These tools are accessible independently from the electrostatics calculation, and can be used for other modeling purposes. We expect this web server to be useful to structural biologists, as the knowledge of solvent density should prove useful to get better fits at low resolution for X-ray diffraction data and to computational biologists, for whom these profiles could improve the calculation of interaction energies in water between ligands and receptors in docking simulations.

Mapping mutational effects along the evolutionary landscape of HIV envelope

PubMed Central

Hilton, Sarah K; Overbaugh, Julie

2018-01-01

The immediate evolutionary space accessible to HIV is largely determined by how single amino acid mutations affect fitness. These mutational effects can shift as the virus evolves. However, the prevalence of such shifts in mutational effects remains unclear. Here, we quantify the effects on viral growth of all amino acid mutations to two HIV envelope (Env) proteins that differ at >100 residues. Most mutations similarly affect both Envs, but the amino acid preferences of a minority of sites have clearly shifted. These shifted sites usually prefer a specific amino acid in one Env, but tolerate many amino acids in the other. Surprisingly, shifts are only slightly enriched at sites that have substituted between the Envs—and many occur at residues that do not even contact substitutions. Therefore, long-range epistasis can unpredictably shift Env’s mutational tolerance during HIV evolution, although the amino acid preferences of most sites are conserved between moderately diverged viral strains. PMID:29590010

Conserved Sequence Preferences Contribute to Substrate Recognition by the Proteasome*

PubMed Central

Yu, Houqing; Singh Gautam, Amit K.; Wilmington, Shameika R.; Wylie, Dennis; Martinez-Fonts, Kirby; Kago, Grace; Warburton, Marie; Chavali, Sreenivas; Inobe, Tomonao; Finkelstein, Ilya J.; Babu, M. Madan

2016-01-01

The proteasome has pronounced preferences for the amino acid sequence of its substrates at the site where it initiates degradation. Here, we report that modulating these sequences can tune the steady-state abundance of proteins over 2 orders of magnitude in cells. This is the same dynamic range as seen for inducing ubiquitination through a classic N-end rule degron. The stability and abundance of His3 constructs dictated by the initiation site affect survival of yeast cells and show that variation in proteasomal initiation can affect fitness. The proteasome's sequence preferences are linked directly to the affinity of the initiation sites to their receptor on the proteasome and are conserved between Saccharomyces cerevisiae, Schizosaccharomyces pombe, and human cells. These findings establish that the sequence composition of unstructured initiation sites influences protein abundance in vivo in an evolutionarily conserved manner and can affect phenotype and fitness. PMID:27226608

Managing for desired experiences and site preferences: the case of fee-fishing anglers.

PubMed

Schuett, Michael A; Pierskalla, Chad D

2007-02-01

Fee-fishing involves paying a fee for the privilege of fishing a body of water where fish populations are enhanced by stocking fish. Past literature on this activity has focused more on the operation of the enterprise and management of the fish than the people and site characteristics. The objectives of the study were to profile anglers and describe their site/management preferences. This study utilized an on-site interview and mail-back questionnaire at fee-fishing establishments in West Virginia (n = 212). Factor analysis of desired recreation experiences yielded five factors: Experience nature & adventure, Stress release & relaxation, Trophy fishing, Escape, and Family time. Cluster analysis showed that these anglers can be segmented into two distinct clusters, differing by sociodemographic characteristics, fishing behavior, and site/management preferences. The findings from this study provide baseline data to aid public resource managers and fee-fishing business owners in determining how to provide satisfying outdoor experiences and deliver desired services on-site. Future research will be needed from additional fee-fishing sites to obtain more detail about this outdoor recreation cohort and be able to generalize to a larger population of participants.

Managing for Desired Experiences and Site Preferences: The Case of Fee-Fishing Anglers

NASA Astrophysics Data System (ADS)

Schuett, Michael A.; Pierskalla, Chad D.

2007-02-01

Fee-fishing involves paying a fee for the privilege of fishing a body of water where fish populations are enhanced by stocking fish. Past literature on this activity has focused more on the operation of the enterprise and management of the fish than the people and site characteristics. The objectives of the study were to profile anglers and describe their site/management preferences. This study utilized an on-site interview and mail-back questionnaire at fee-fishing establishments in West Virginia ( n = 212). Factor analysis of desired recreation experiences yielded five factors: Experience nature & adventure, Stress release & relaxation, Trophy fishing, Escape, and Family time. Cluster analysis showed that these anglers can be segmented into two distinct clusters, differing by sociodemographic characteristics, fishing behavior, and site/management preferences. The findings from this study provide baseline data to aid public resource managers and fee-fishing business owners in determining how to provide satisfying outdoor experiences and deliver desired services on-site. Future research will be needed from additional fee-fishing sites to obtain more detail about this outdoor recreation cohort and be able to generalize to a larger population of participants.

Breast Cancer Adjuvant Chemotherapy Decisions in Older Women: The Role of Patient Preference and Interactions With Physicians

PubMed Central

Mandelblatt, Jeanne S.; Sheppard, Vanessa B.; Hurria, Arti; Kimmick, Gretchen; Isaacs, Claudine; Taylor, Kathryn L.; Kornblith, Alice B.; Noone, Anne-Michelle; Luta, Gheorghe; Tallarico, Michelle; Barry, William T.; Hunegs, Lisa; Zon, Robin; Naughton, Michael; Winer, Eric; Hudis, Clifford; Edge, Stephen B.; Cohen, Harvey Jay; Muss, Hyman

2010-01-01

Purpose Breast cancer chemotherapy decisions in patients ≥ 65 years old (older) are complex because of comorbidity, toxicity, and limited data on patient preference. We examined relationships between preferences and chemotherapy use. Methods Older women (n = 934) diagnosed with invasive (≥ 1 cm), nonmetastatic breast cancer from 2004 to 2008 were recruited from 53 cooperative group sites. Data were collected from patient interviews (87% complete), physician survey (93% complete), and charts. Logistic regression and multiple imputation methods were used to assess associations between chemotherapy and independent variables. Chemotherapy use was also evaluated according to the following two groups: indicated (estrogen receptor [ER] negative and/or node positive) and possibly indicated (ER positive and node negative). Results Mean patient age was 73 years (range, 65 to 100 years). Unadjusted chemotherapy rates were 69% in the indicated group and 16% in the possibly indicated group. Women who would choose chemotherapy for an increase in survival of ≤ 12 months had 3.9 times (95% CI, 2.4 to 6.3 times; P < .001) higher odds of receiving chemotherapy than women with lower preferences, controlling for covariates. Stronger preferences were seen when chemotherapy could be indicated (odds ratio [OR] = 7.7; 95% CI, 3.8 to 16; P < .001) than when treatment might be possibly indicated (OR = 1.9; 95% CI, 1.0 to 3.8; P = .06). Higher patient rating of provider communication was also related to chemotherapy use in the possibly indicated group (OR = 1.9 per 5-point increase in communication score; 95% CI, 1.4 to 2.8; P < .001) but not in the indicated group (P = .15). Conclusion Older women's preferences and communication with providers are important correlates of chemotherapy use, especially when benefits are more equivocal. PMID:20516438

The DNA-encoded nucleosome organization of a eukaryotic genome.

PubMed

Kaplan, Noam; Moore, Irene K; Fondufe-Mittendorf, Yvonne; Gossett, Andrea J; Tillo, Desiree; Field, Yair; LeProust, Emily M; Hughes, Timothy R; Lieb, Jason D; Widom, Jonathan; Segal, Eran

2009-03-19

Nucleosome organization is critical for gene regulation. In living cells this organization is determined by multiple factors, including the action of chromatin remodellers, competition with site-specific DNA-binding proteins, and the DNA sequence preferences of the nucleosomes themselves. However, it has been difficult to estimate the relative importance of each of these mechanisms in vivo, because in vivo nucleosome maps reflect the combined action of all influencing factors. Here we determine the importance of nucleosome DNA sequence preferences experimentally by measuring the genome-wide occupancy of nucleosomes assembled on purified yeast genomic DNA. The resulting map, in which nucleosome occupancy is governed only by the intrinsic sequence preferences of nucleosomes, is similar to in vivo nucleosome maps generated in three different growth conditions. In vitro, nucleosome depletion is evident at many transcription factor binding sites and around gene start and end sites, indicating that nucleosome depletion at these sites in vivo is partly encoded in the genome. We confirm these results with a micrococcal nuclease-independent experiment that measures the relative affinity of nucleosomes for approximately 40,000 double-stranded 150-base-pair oligonucleotides. Using our in vitro data, we devise a computational model of nucleosome sequence preferences that is significantly correlated with in vivo nucleosome occupancy in Caenorhabditis elegans. Our results indicate that the intrinsic DNA sequence preferences of nucleosomes have a central role in determining the organization of nucleosomes in vivo.

Identifying protein kinase target preferences using mass spectrometry

PubMed Central

Douglass, Jacqueline; Gunaratne, Ruwan; Bradford, Davis; Saeed, Fahad; Hoffert, Jason D.; Steinbach, Peter J.; Pisitkun, Trairak

2012-01-01

A general question in molecular physiology is how to identify candidate protein kinases corresponding to a known or hypothetical phosphorylation site in a protein of interest. It is generally recognized that the amino acid sequence surrounding the phosphorylation site provides information that is relevant to identification of the cognate protein kinase. Here, we present a mass spectrometry-based method for profiling the target specificity of a given protein kinase as well as a computational tool for the calculation and visualization of the target preferences. The mass spectrometry-based method identifies sites phosphorylated in response to in vitro incubation of protein mixtures with active recombinant protein kinases followed by standard phosphoproteomic methodologies. The computational tool, called “PhosphoLogo,” uses an information-theoretic algorithm to calculate position-specific amino acid preferences and anti-preferences from the mass-spectrometry data (http://helixweb.nih.gov/PhosphoLogo/). The method was tested using protein kinase A (catalytic subunit α), revealing the well-known preference for basic amino acids in positions −2 and −3 relative to the phosphorylated amino acid. It also provides evidence for a preference for amino acids with a branched aliphatic side chain in position +1, a finding compatible with known crystal structures of protein kinase A. The method was also employed to profile target preferences and anti-preferences for 15 additional protein kinases with potential roles in regulation of epithelial transport: CK2, p38, AKT1, SGK1, PKCδ, CaMK2δ, DAPK1, MAPKAPK2, PKD3, PIM1, OSR1, STK39/SPAK, GSK3β, Wnk1, and Wnk4. PMID:22723110

Nest site characteristics and nesting success of the Western Burrowing Owl in the eastern Mojave Desert

USGS Publications Warehouse

Longshore, Kathleen M.; Crowe, Dorothy E.

2013-01-01

We evaluated nest site selection at two spatial scales (microsite, territory) and reproductive success of Western Burrowing Owls (Athene cunicularia hypugaea) at three spatial scales (microsite, territory, landscape) in the eastern Mojave Desert. We used binary logistic regression within an information-theoretic approach to assess factors influencing nest site choice and nesting success. Microsite-scale variables favored by owls included burrows excavated by desert tortoise (Gopherus agassizii), burrows with a large mound of excavated soil at the entrance, and a greater number of satellite burrows within 5 m of the nest burrow. At the territory scale, owls preferred patches with greater cover of creosote bush (Larrea tridentata) within 50 m of the nest burrow. An interaction between the presence or absence of a calcic soil horizon layer over the top of the burrow (microsite) and the number of burrows within 50 m (territory) influenced nest site choice. Nesting success was influenced by a greater number of burrows within 5 m of the nest burrow. Total cool season precipitation was a predictor of nesting success at the landscape scale. Conservation strategies can rely on management of habitat for favored and productive nesting sites for this declining species.

Understanding Self-Catalyzed Epitaxial Growth of III-V Nanowires toward Controlled Synthesis.

PubMed

Zi, Yunlong; Suslov, Sergey; Yang, Chen

2017-02-08

The self-catalyzed growth of III-V nanowires has drawn plenty of attention due to the potential of integration in current Si-based technologies. The homoparticle-assisted vapor-liquid-solid growth mechanism has been demonstrated for self-catalyzed III-V nanowire growth. However, the understandings of the preferred growth sites of these nanowires are still limited, which obstructs the controlled synthesis and the applications of self-catalyzed nanowire arrays. Here, we experimentally demonstrated that thermally created pits could serve as the preferred sites for self-catalyzed InAs nanowire growth. On that basis, we performed a pregrowth annealing strategy to promote the nanowire density by enhancing the pits formation on the substrate surface and enable the nanowire growth on the substrate that was not capable to facilitate the growth. The discovery of the preferred self-catalyzed nanowire growth sites and the pregrowth annealing strategy have shown great potentials for controlled self-catalyzed III-V nanowire array growth with preferred locations and density.

Interactive computer-assisted instruction vs. lecture format in dental education.

PubMed

Howerton, W Bruce; Enrique, Platin R T; Ludlow, John B; Tyndall, Donald A

2004-01-01

The purpose of this study was to compare computer-assisted instruction (CAI) with lecture format using recent hardware and software advances. A pre- and post-test was used to determine student performance and instructional preference. In addition, a post-instruction survey was used to determine student learning preferences. Seventy-five first-year University of North Carolina (UNC) dental students who were registered for the introductory radiology course were asked to participate. All agreed and were randomly placed in one of three groups: interactive CD only, interactive CD and lecture, and lecture only. The content of the multimedia instruction focused on intraoral radiography. A pre- and post-test was administered to determine if there was a significant difference between interactive CD and lecture formats, and an evaluation instrument was used to determine if there was a student learning preference between CAI and lecture format. Analysis of covariance and the sign test were used to determine significance (p<.05). There was no significant difference between pre- and post-test outcomes, indicating that similar learning took place using the interactive CD and/or lecture format. However, students preferred CAI to lecture format.

Chromium and Tantalum Site Substitution Patterns in Ni3Al (L1(sub 2))gamma(prime)- Precipitates

NASA Technical Reports Server (NTRS)

Booth-Morrison, Christopher; Mao, Zugang; Seidman, David N.; Noebe, Ronald D.

2008-01-01

The site substitution behavior of Cr and Ta in the Ni3Al (Ll2)-type gamma'-precipitates of a Ni-Al-Cr-Ta alloy is investigated by atom-probe tomography (APT) and first-principles calculations. Measurements of the gamma'-phase composition by APT suggest that Al, Cr, and Ta share the Al sublattice sites of the gamma'-precipitates. The calculated substitutional energies of the solute atoms at the Ni and Al sublattice sites indicate that Ta has a strong preference for the Al sites, while Cr has a weak Al site preference. Furthermore, Ta is shown to replace Cr at the Al sublattice sites of the gamma'-precipitates, altering the elemental phase partitioning behavior of the Ni-Al-Cr-Ta alloy.

Loop L1 governs the DNA-binding specificity and order for RecA-catalyzed reactions in homologous recombination and DNA repair

PubMed Central

Shinohara, Takeshi; Ikawa, Shukuko; Iwasaki, Wakana; Hiraki, Toshiki; Hikima, Takaaki; Mikawa, Tsutomu; Arai, Naoto; Kamiya, Nobuo; Shibata, Takehiko

2015-01-01

In all organisms, RecA-family recombinases catalyze homologous joint formation in homologous genetic recombination, which is essential for genome stability and diversification. In homologous joint formation, ATP-bound RecA/Rad51-recombinases first bind single-stranded DNA at its primary site and then interact with double-stranded DNA at another site. The underlying reason and the regulatory mechanism for this conserved binding order remain unknown. A comparison of the loop L1 structures in a DNA-free RecA crystal that we originally determined and in the reported DNA-bound active RecA crystals suggested that the aspartate at position 161 in loop L1 in DNA-free RecA prevented double-stranded, but not single-stranded, DNA-binding to the primary site. This was confirmed by the effects of the Ala-replacement of Asp-161 (D161A), analyzed directly by gel-mobility shift assays and indirectly by DNA-dependent ATPase activity and SOS repressor cleavage. When RecA/Rad51-recombinases interact with double-stranded DNA before single-stranded DNA, homologous joint-formation is suppressed, likely by forming a dead-end product. We found that the D161A-replacement reduced this suppression, probably by allowing double-stranded DNA to bind preferentially and reversibly to the primary site. Thus, Asp-161 in the flexible loop L1 of wild-type RecA determines the preference for single-stranded DNA-binding to the primary site and regulates the DNA-binding order in RecA-catalyzed recombinase reactions. PMID:25561575

Recreation visitor preferences for and perceptions of outdoor recreation setting attributes

Treesearch

Michael A. Tarrant; Erin Smith; H. Ken Cordell

1999-01-01

Between 1990 and 1994, a comprehensive national survey was conducted by the USDA Forest Service (FS), Southern Research Station, to measure visitor preferences for, and perceptions of, setting attributes at a variety of outdoor recreation sites. Over 11,000 visitors at 31 outdoor recreation sites across the country were interviewed in this study. The study was entitled...

Prefer feeling bad? Subcultural differences in emotional preferences between Han Chinese and Mongolian Chinese.

PubMed

Deng, Xinmei; Cheng, Chen; Chow, Hiu Mei; Ding, Xuechen

2018-03-01

As a multi-ethnic country that is comprised of diverse cultural systems, there has been little research on the subcultural differences in emotional preferences in China. Also, little attention has been paid to examine how explicit and implicit attitudes towards emotions influence emotional preferences interactively. In this study, we manipulated explicit attitudes towards emotions among Han (N = 62) and Mongolian Chinese individuals (N = 70). We assessed participants' implicit attitudes towards emotions to explore their contributions to emotional preferences. (a) Han Chinese had lower preferences for pleasant emotions than Mongolian Chinese after inducing contra-hedonic attitudes towards emotions, and (b) after priming contra-hedonic attitudes towards emotions, the more Han Chinese participants evaluated pleasant emotions as negative implicitly, the less they preferred to engage in pleasant emotional activities. These findings contribute to the growing literature of subcultural differences and demonstrate that explicit and implicit attitudes towards emotions interactively influence individuals' emotional preferences between different subculture groups. © 2018 International Union of Psychological Science.

Preferential binding of daunomycin to 5'ATCG and 5'ATGC sequences revealed by footprinting titration experiments.

PubMed

Chaires, J B; Herrera, J E; Waring, M J

1990-07-03

Results from a high-resolution deoxyribonuclease I (DNase I) footprinting titration procedure are described that identify preferred daunomycin binding sites within the 160 bp tyr T DNA fragment. We have obtained single-bond resolution at 65 of the 160 potential binding sites within the tyr T fragment and have examined the effect of 0-3.0 microM total daunomycin concentration on the susceptibility of these sites toward digestion by DNase I. Four types of behavior are observed: (i) protection from DNase I cleavage; (ii) protection, but only after reaching a critical total daunomycin concentration; (iii) enhanced cleavage; (iv) no effect of added drug. Ten sites were identified as the most strongly protected on the basis of the magnitude of the reduction of their digestion product band areas in the presence of daunomycin. These were identified as the preferred daunomycin binding sites. Seven of these 10 sites are found at the end of the triplet sequences 5'ATGC and 5'ATCG, where the notation AT indicates that either A or T may occupy the position. The remaining three strongly protected sites are found at the ends of the triplet sequence 5'ATCAT. Of the preferred daunomycin binding sites we identify in this study, the sequence 5'ATCG is consistent with the specificity predicted by the theoretical studies of Chen et al. [Chen, K.-X., Gresh, N., & Pullman, B. (1985) J. Biomol. Struct. Dyn. 3, 445-466] and is the very sequence to which daunomycin is observed to be bound in two recent X-ray crystallographic studies. Solution studies, theoretical studies, and crystallographic studies have thus converged to provide a consistent and coherent picture of the sequence preference of this important anticancer antibiotic.

High-temperature site preference and atomic short-range ordering characteristics of ternary alloying elements in γ'-Ni3Al intermetallics

NASA Astrophysics Data System (ADS)

Eriş, Rasim; Mekhrabov, Amdulla O.; Akdeniz, M. Vedat

2017-10-01

Remarkable high-temperature mechanical properties of nickel-based superalloys are correlated with the arrangement of ternary alloying elements in L12-type-ordered γ‧-Ni3Al intermetallics. In the current study, therefore, high-temperature site occupancy preference and energetic-structural characteristics of atomic short-range ordering (SRO) of ternary alloying X elements (X = Mo, W, Ta, Hf, Re, Ru, Pt or Co) in Ni75Al21.875X3.125 alloy systems have been studied by combining the statistico-thermodynamical theory of ordering and electronic theory of alloys in the pseudopotential approximation. Temperature dependence of site occupancy tendencies of alloying X element atoms has been predicted by calculating partial ordering energies and SRO parameters of Ni-Al, Ni-X and Al-X atomic pairs. It is shown that, all ternary alloying element atoms (except Pt) tend to occupy Al, whereas Pt atoms prefer to substitute for Ni sub-lattice sites of Ni3Al intermetallics. However, in contrast to other X elements, sub-lattice site occupancy characteristics of Re atoms appear to be both temperature- and composition-dependent. Theoretical calculations reveal that site occupancy preference of Re atoms switches from Al to both Ni and Al sites at critical temperatures, Tc, for Re > 2.35 at%. Distribution of Re atoms at both Ni and Al sub-lattice sites above Tc may lead to localised supersaturation of the parent Ni3Al phase and makes possible the formation of topologically close-packed (TCP) phases. The results of the current theoretical and simulation study are consistent with other theoretical and experimental investigations published in the literature.

Mapping contacts between gRNA and mRNA in trypanosome RNA editing.

PubMed

Leung, S S; Koslowsky, D J

1999-02-01

All guide RNAs (gRNAs) identified to date have defined 5' anchor sequences, guiding sequences and a non-encoded 3' uridylate tail. The 5' anchor is required for in vitro editing and is thought to be responsible for selection and binding to the pre-edited mRNA. Little is known, however, about how the gRNAs are used to direct RNA editing. Utilizing the photo-reactive crosslinking agent, azidophenacyl (APA), attached to the 5'- or 3'-terminus of the gRNA, we have begun to map the structural relationships between the different defined regions of the gRNA with the pre-edited mRNA. Analyses of crosslinked conjugates produced with a 5'-terminal APA group confirm that the anchor of the gRNA is correctly positioning the interacting molecules. 3' Crosslinks (X-linker placed at the 3'-end of a U10tail) have also been mapped for three different gRNA/mRNA pairs. In all cases, analyses indicate that the U-tail can interact with a range of nucleotides located upstream of the first edited site. It appears that the U-tail prefers purine-rich sites, close to the first few editing sites. These results suggest that the U-tail may act in concert with the anchor to melt out secondary structure in the mRNA in the immediate editing domain, possibly increasing the accessibility of the editing complex to the proper editing sites.

Familiarizing with toy food: preliminary research and future directions.

PubMed

Lynch, Meghan

2012-01-01

A qualitative content analysis of children and parents interacting with toy food in their homes in view of recommendations for developing healthful food preferences. YouTube videos (n = 101) of children and parents interacting in toy kitchen settings were analyzed using qualitative content analysis. Toy food was categorized under 5 food groups, and interactions were compared to literature on developing healthful food preferences in children in real life. The most popular food group represented by the toys was Extras, followed by Fruits/Vegetables, Meats/Alternatives, Grains, and Milk/Dairy. Many parents were also found to encourage behaviors not conducive to healthful food preference development in children. Future research needs to determine whether familiarization with toy food influences children's real-life food preferences. Nutrition education programs for young children and parents could greatly benefit from future research on this approach. Exploring novel ways of developing children's food preferences is well warranted. Copyright © 2012 Society for Nutrition Education and Behavior. Published by Elsevier Inc. All rights reserved.

Site preference, magnetism and lattice vibrations of intermetallics Lu₂Fe 17–xT x (T=Cr, Mn, Ru)

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

Li, Jin-Chun; Qian, Ping, E-mail: qianpinghu@sohu.com; Zhang, Zhen-Feng

We present an atomistic study on the phase stability, site preference and lattice constants of the rare earth intermetallics Lu₂Fe 17–xT x (T=Cr, Mn, Ru). The calculated preferential occupation site of ternary element T is found to be the 4f site. The order of site preference is given as 4f, 12k, 12j and 6g for Lu₂Fe 17–xT x. The calculated lattice parameters are corresponding to the experimental results. We have calculated the magnetic moments of Lu₂Fe 17–xT x compounds. Results show that the calculated total magnetic moment of Lu₂Fe₁₇ compound is M=37.34 μ B/f.u. In addition, the total and partialmore » phonon densities of states are evaluated first for these complicated structures. - Graphical abstract: The vibrational modes are mostly excited by Fe atoms, Lu contributes to the lower frequencies modes, and the contribution of Ru atoms is the same as Fe atoms. Highlights: • There are no reports on lattice vibrations of Lu₂(Fe, T) 17–x (T=Cr, Mn, Ru) compounds. • The phase stability and site preference are evaluated first for the complex structures of Lu₂(Fe, T) 17–x (T=Cr, Mn, Ru) compounds. • The lattice inversion method to obtain the interatomic pair potential is the unique one.« less

Site-preference and valency for rare-earth sites in (R-Ce)2Fe14B [R =La,Nd] magnets

NASA Astrophysics Data System (ADS)

Alam, Aftab; Khan, Mahmud; McCallum, R. W.; Johnson, D. D.

2013-03-01

Rare-earth (R) permanent magnets of R2Fe14B have technological importance due to their high energy products, and they have two symmetry distinct R-sites (Wyckoff 4f and 4g) that affect chemistry and valence. Designing magnetic behavior and stability via alloying is technologically relevant to reduce critical (expensive) R-content while retaining key properties; cerium, an abundant (cheap) R-element, offers this potential. We calculate magnetic properties and Ce site preference in (R1-xCex)Fe14B [R=La,Nd] using density functional theory (DFT) methods. The Fe moments compare well with neutron scattering data - remain weakly affected by Hubbard U, but improved with spin-orbit coupling. In (La,Ce)2Fe14B, Ce alloys for 0 < x < 1 with a preference for smaller R(4f) sites, as observed, a trend we find unaffected by valence. Whereas in (Nd,Ce)2Fe14B, Ce is predicted to have limited alloying (x < 0.3) with a preference for larger R(4g) sites, resulting in weak partial ordering and segregation. Curie temperatures versus x were predicted for a typical sample processing and verified experimentally. We shall also present some initial results on the critical mixed valency of Ce in related compounds. Work at Ames Laboratory was supported by the U.S. Department of Energy, ARPA-E under the REACT program (0472-1526)

Identification of scenically preferred forest landscapes

Treesearch

Roberta C. Patey; Richard M. Evans

1979-01-01

This study identified manipulated forest landscapes with a low understory shrub density as being esthetic-ally preferred over non-manipulated, dense understory landscapes. This landscape pattern was identified both qualitatively, by preference ratings of respondents, and quantitatively, by measuring the physical components of each landscape. Forest sites were selected...

A newly developed highly selective Zn2+-AcO- ion-pair sensor through partner preference: equal efficiency under solitary and colonial situation.

PubMed

Karar, Monaj; Paul, Suvendu; Biswas, Bhaskar; Majumdar, Tapas; Mallick, Arabinda

2018-05-10

Unusual self-sorting of an ion-pair under highly crowded conditions driven by a synthesized intelligent molecule 2-((E)-(3-((E)-2-hydroxy-3-methoxybenzylideneamino)-2-hydroxypropyl imino)methyl)-6-methoxyphenol, hereafter HBP, is described. When a mixture of various metal salts was allowed to react with HBP, only a specific ion-pair ZnII/AcO- in the solution simultaneously reacted, resulting in high-fidelity ion-pair recognition of HBP. This phenomenon was evidenced by significant changes in the absorption spectra and huge enhancement in emission intensity of HBP. The property that one molecule preferring one particular cation-anion pair over others is a rare but interesting phenomenon. Thus, the potential to interact selectively with the targeted ion-pair resulting in the formation of a specific complex recognized HBP as a new class of molecule that might find future applications in real time and on-site monitoring and separation of new molecules.

Smooth leader or sharp follower? Playing the mirror game with a robot.

PubMed

Kashi, Shir; Levy-Tzedek, Shelly

2018-01-01

The increasing number of opportunities for human-robot interactions in various settings, from industry through home use to rehabilitation, creates a need to understand how to best personalize human-robot interactions to fit both the user and the task at hand. In the current experiment, we explored a human-robot collaborative task of joint movement, in the context of an interactive game. We set out to test people's preferences when interacting with a robotic arm, playing a leader-follower imitation game (the mirror game). Twenty two young participants played the mirror game with the robotic arm, where one player (person or robot) followed the movements of the other. Each partner (person and robot) was leading part of the time, and following part of the time. When the robotic arm was leading the joint movement, it performed movements that were either sharp or smooth, which participants were later asked to rate. The greatest preference was given to smooth movements. Half of the participants preferred to lead, and half preferred to follow. Importantly, we found that the movements of the robotic arm primed the subsequent movements performed by the participants. The priming effect by the robot on the movements of the human should be considered when designing interactions with robots. Our results demonstrate individual differences in preferences regarding the role of the human and the joint motion path of the robot and the human when performing the mirror game collaborative task, and highlight the importance of personalized human-robot interactions.

Interaction of the E. coli DNA G:T-mismatch endonuclease (vsr protein) with oligonucleotides containing its target sequence.

PubMed

Turner, D P; Connolly, B A

2000-12-15

The Escherichia coli vsr endonuclease recognises G:T base-pair mismatches in double-stranded DNA and initiates a repair pathway by hydrolysing the phosphate group 5' to the incorrectly paired T. The enzyme shows a preference for G:T mismatches within a particular sequence context, derived from the recognition site of the E. coli dcm DNA-methyltransferase (CC[A/T]GG). Thus, the preferred substrate for the vsr protein is (CT[A/T]GG), where the underlined T is opposed by a dG base. This paper provides quantitative data for the interaction of the vsr protein with a number of oligonucleotides containing G:T mismatches. Evaluation of specificity constant (k(st)/K(D); k(st)=rate constant for single turnover, K(D)=equilibrium dissociation constant) confirms vsr's preference for a G:T mismatch within a hemi-methylated dcm sequence, i.e. the best substrate is a duplex (both strands written in the 5'-3' orientation) composed of CT[A/T]GG and C(5Me)C[T/A]GG. Conversion of the mispaired T (underlined) to dU or the d(5Me)C to dC gave poorer substrates. No interaction was observed with oligonucleotides that lacked a G:T mismatch or did not possess a dcm sequence. An analysis of the fraction of active protein, by "reverse-titration" (i.e. adding increasing amounts of DNA to a fixed amount of protein followed by gel-mobility shift analysis) showed that less than 1% of the vsr endonuclease was able to bind to the substrate. This was confirmed using "competitive titrations" (where competitor oligonucleotides are used to displace a (32)P-labelled nucleic acid from the vsr protein) and burst kinetic analysis. This result is discussed in the light of previous in vitro and in vivo data which indicate that the MutL protein may be needed for full vsr activity. Copyright 2000 Academic Press.

Causes of habitat divergence in two species of agamid lizards in arid central Australia.

PubMed

Daly, Benjamin G; Dickman, Chris R; Crowther, Mathew S

2008-01-01

The deserts of central Australia contain richer communities of lizards than any other arid regions, with the highest diversity occurring in sand dune habitats dominated by hummock-forming spinifex grasses. To investigate the mechanisms that permit coexistence, we studied two species of coexisting agamid lizards that exhibit striking divergence in their use of habitat in the Simpson Desert of central Australia. Here, the military dragon Ctenophorus isolepis is restricted primarily to sites providing > 30% cover of hard spinifex Triodia basedowii, whereas the central netted dragon C. nuchalis occurs in areas with much sparser (< 10%) cover. We constructed four mechanistic models to explain this pattern and then derived hypotheses to test them. One hypothesis, that competition restricts each species to its preferred habitat, was rejected after dyad encounters in field enclosures failed to elicit any habitat shift or any overt interactions between the species. Our next hypotheses were that each species exhibits preferences for different thermal environments or different prey types and that each selects the habitats that maximize access to them. Both were supported. C. isolepis preferred lower temperatures when active and specialized in eating ants < 5 mm long and selected spinifex-dominated areas where these requirements were met. In contrast, C. nuchalis preferred higher temperatures and a diversity of prey, both of which were available mostly in open areas. Finally, we used plasticine models to test the hypothesis that each species faced lower risk of predation in its selected habitat. This was partly supported, as models of both species were attacked more often in the open than under spinifex cover. The results show that habitat divergence occurs along several, probably covarying, niche axes. We suggest that different levels of spinifex cover provide the template for a broad range of ecological interactions, allowing lizard species to partition biotic and abiotic resources and achieve the extraordinarily high levels of local diversity that are observed.

Crystal Structures of the Novel Cytosolic 5′-Nucleotidase IIIB Explain Its Preference for m7GMP

PubMed Central

Monecke, Thomas; Buschmann, Juliane; Neumann, Piotr; Wahle, Elmar; Ficner, Ralf

2014-01-01

5′-nucleotidases catalyze the hydrolytic dephosphorylation of nucleoside monophosphates. As catabolic enzymes they contribute significantly to the regulation of cellular nucleotide levels; misregulation of nucleotide metabolism and nucleotidase deficiencies are associated with a number of diseases. The seven human 5′-nucleotidases differ with respect to substrate specificity and cellular localization. Recently, the novel cytosolic 5′-nucleotidase III-like protein, or cN-IIIB, has been characterized in human and Drosophila. cN-IIIB exhibits a strong substrate preference for the modified nucleotide 7-methylguanosine monophosphate but the structural reason for this preference was unknown. Here, we present crystal structures of cN-IIIB from Drosophila melanogaster bound to the reaction products 7-methylguanosine or cytidine. The structural data reveal that the cytosine- and 7-methylguanine moieties of the products are stacked between two aromatic residues in a coplanar but off-centered position. 7-methylguanosine is specifically bound through π-π interactions and distinguished from unmodified guanosine by additional cation-π coulomb interactions between the aromatic side chains and the positively charged 7-methylguanine. Notably, the base is further stabilized by T-shaped edge-to-face stacking of an additional tryptophan packing perpendicularly against the purine ring and forming, together with the other aromates, an aromatic slot. The structural data in combination with site-directed mutagenesis experiments reveal the molecular basis for the broad substrate specificity of cN-IIIB but also explain the substrate preference for 7-methylguanosine monophosphate. Analyzing the substrate specificities of cN-IIIB and the main pyrimidine 5′-nucleotidase cN-IIIA by mutagenesis studies, we show that cN-IIIA dephosphorylates the purine m7GMP as well, hence redefining its substrate spectrum. Docking calculations with cN-IIIA and m7GMP as well as biochemical data reveal that Asn69 does not generally exclude the turnover of purine substrates thus correcting previous suggestions. PMID:24603684

Using multi-scale distribution and movement effects along a montane highway to identify optimal crossing locations for a large-bodied mammal community.

PubMed

Schuster, Richard; Römer, Heinrich; Germain, Ryan R

2013-01-01

Roads are a major cause of habitat fragmentation that can negatively affect many mammal populations. Mitigation measures such as crossing structures are a proposed method to reduce the negative effects of roads on wildlife, but the best methods for determining where such structures should be implemented, and how their effects might differ between species in mammal communities is largely unknown. We investigated the effects of a major highway through south-eastern British Columbia, Canada on several mammal species to determine how the highway may act as a barrier to animal movement, and how species may differ in their crossing-area preferences. We collected track data of eight mammal species across two winters, along both the highway and pre-marked transects, and used a multi-scale modeling approach to determine the scale at which habitat characteristics best predicted preferred crossing sites for each species. We found evidence for a severe barrier effect on all investigated species. Freely-available remotely-sensed habitat landscape data were better than more costly, manually-digitized microhabitat maps in supporting models that identified preferred crossing sites; however, models using both types of data were better yet. Further, in 6 of 8 cases models which incorporated multiple spatial scales were better at predicting preferred crossing sites than models utilizing any single scale. While each species differed in terms of the landscape variables associated with preferred/avoided crossing sites, we used a multi-model inference approach to identify locations along the highway where crossing structures may benefit all of the species considered. By specifically incorporating both highway and off-highway data and predictions we were able to show that landscape context plays an important role for maximizing mitigation measurement efficiency. Our results further highlight the need for mitigation measures along major highways to improve connectivity between mammal populations, and illustrate how multi-scale data can be used to identify preferred crossing sites for different species within a mammal community.

Sleeping site preferences in Sapajus cay Illiger 1815 (Primates: Cebidae) in a disturbed fragment of the Upper Paraná Atlantic Forest, Rancho Laguna Blanca, Eastern Paraguay.

PubMed

Smith, Rebecca L; Hayes, Sarah E; Smith, Paul; Dickens, Jeremy K

2018-01-01

Wild primates can spend up to half of their lives sleeping, during which time they are subjected to many of the same selective pressures that they face when awake. Choosing an appropriate sleeping site can thus have important fitness consequences. We examined the sleeping site preferences of wild hooded capuchins (Sapajus cay) in a small degraded fragment of the Upper Paraná Atlantic Forest at Rancho Laguna Blanca (RLB) in eastern Paraguay. Sleeping trees and sites were identified during 5 months of field observations and their physical characteristics were compared to those of non-sleeping trees and sites. Capuchins preferred larger emergent trees with more main and forked branches, no lianas and denser undergrowth directly below. These were found in sites of more mature forest with fewer small trees, less liana coverage and denser undergrowth but more fruiting trees. The species composition of the sleeping sites differed from that of the non-sleeping sites and was dominated by Albizia niopoides (Mimosaceae) as well as Peltophorum dubium (Fabaceae) and Anadenanthera colubrina (Fabaceae). The capuchins were found to sleep most often in these three tree species: 69.23% in Albizia niopoides (Mimosaceae), 11.54% in Peltophorum dubium (Fabaceae) and 11.54% in Anadenanthera colubrina (Fabaceae). We found evidence for the predator avoidance, thermoregulatory, social contact and feeding site proximity hypotheses. We found no support for parasite avoidance, given the reuse of sites, although the small size of the forest fragment may have restricted this. Their preference for older-growth forest suggests that selective logging impacts hooded capuchins. However, their persistence in a disturbed fragment shows they are highly adaptable, providing support for the value of conservation and reforestation of even small fragments of the Paraguayan Upper Paraná Atlantic Forest.

Diets of three species of anurans from the cache creek watershed, California, USA

USGS Publications Warehouse

Hothem, R.L.; Meckstroth, A.M.; Wegner, K.E.; Jennings, M.R.; Crayon, J.J.

2009-01-01

We evaluated the diets of three sympatric anuran species, the native Northern Pacific Treefrog, Pseudacris regilla, and Foothill Yellow-Legged Frog, Rana boylii, and the introduced American Bullfrog, Lithobates catesbeianus, based on stomach contents of frogs collected at 36 sites in 1997 and 1998. This investigation was part of a study of mercury bioaccumulation in the biota of the Cache Creek Watershed in north-central California, an area affected by mercury contamination from natural sources and abandoned mercury mines. We collected R. boylii at 22 sites, L. catesbeianus at 21 sites, and P. regilla at 13 sites. We collected both L. catesbeianus and R. boylii at nine sites and all three species at five sites. Pseudacris regilla had the least aquatic diet (100% of the samples had terrestrial prey vs. 5% with aquatic prey), followed by R. boylii (98% terrestrial, 28% aquatic), and L. catesbeianus, which had similar percentages of terrestrial (81%) and aquatic prey (74%). Observed predation by L. catesbeianus on R. boylii may indicate that interaction between these two species is significant. Based on their widespread abundance and their preference for aquatic foods, we suggest that, where present, L. catesbeianus should be the species of choice for all lethal biomonitoring of mercury in amphibians. Copyright ?? 2009 Society for the Study of Amphibians and Reptiles.

Effects of mutations on active site conformation and dynamics of RNA-dependent RNA polymerase from Coxsackievirus B3.

PubMed

Shen, Hujun; Deng, Mingsen; Zhang, Yachao

2017-10-01

Recent crystal structures of RNA-dependent RNA polymerase (3D pol ) from Coxsackievirus B3 (CVB3) revealed that a tyrosine mutation at Phe364 (F364Y) resulted in structures with open active site whereas a hydrophobic mutation at Phe364 (F364A) led to conformations with closed active site. Besides, the crystal structures showed that the F364W mutation had no preference between the open and closed active sites, similar to wild-type. In this paper, we present a molecular dynamics (MD) study on CVB3 3D pol in order to address some important questions raised by experiments. First, MD simulations of F364Y and F364A were carried out to explore how these mutations at Phe364 influence active site dynamics and conformations. Second, MD simulations of wild-type and mutants were performed to discover the connection between active site dynamics and polymerase function. MD simulations reveal that the effect of mutations on active site dynamics is associated with the interaction between the structural motifs A and D in CVB3 3D pol . Interestingly, we discover that the active site state is influenced by the formation of a hydrogen bond between backbone atoms of Ala231 (in motif A) and Ala358 (in motif D), which has never been revealed before. Copyright © 2017 Elsevier Inc. All rights reserved.

7 CFR 3202.5 - Initial approval process.

Code of Federal Regulations, 2013 CFR

2013-01-01

.... A standardized application form and instructions are available on the USDA BioPreferred Program Web... post to the USDA BioPreferred Program Web site, and to providing USDA with up-to-date information for... certification. Instructions for submitting the application fee are available on the USDA BioPreferred Program...

7 CFR 3202.5 - Initial approval process.

Code of Federal Regulations, 2014 CFR

2014-01-01

.... A standardized application form and instructions are available on the USDA BioPreferred Program Web... post to the USDA BioPreferred Program Web site, and to providing USDA with up-to-date information for... certification. Instructions for submitting the application fee are available on the USDA BioPreferred Program...

7 CFR 3202.5 - Initial approval process.

Code of Federal Regulations, 2012 CFR

2012-01-01

.... A standardized application form and instructions are available on the USDA BioPreferred Program Web... post to the USDA BioPreferred Program Web site, and to providing USDA with up-to-date information for... certification. Instructions for submitting the application fee are available on the USDA BioPreferred Program...

Wilderness visitors, experiences, and management preferences: How they vary with use level and length of stay

Treesearch

David N. Cole; Troy E. Hall

2008-01-01

We explore the extent to which visitor experiences and management preferences vary between the most heavily used places in wilderness and places that are less popular. We also contrast day and overnight users. The study was conducted in Forest Service administered wildernesses in Oregon and Washington using both on-site and mailback questionnaires. The on-site...

Genome-Wide Analysis of Transposon and Retroviral Insertions Reveals Preferential Integrations in Regions of DNA Flexibility.

PubMed

Vrljicak, Pavle; Tao, Shijie; Varshney, Gaurav K; Quach, Helen Ngoc Bao; Joshi, Adita; LaFave, Matthew C; Burgess, Shawn M; Sampath, Karuna

2016-04-07

DNA transposons and retroviruses are important transgenic tools for genome engineering. An important consideration affecting the choice of transgenic vector is their insertion site preferences. Previous large-scale analyses of Ds transposon integration sites in plants were done on the basis of reporter gene expression or germ-line transmission, making it difficult to discern vertebrate integration preferences. Here, we compare over 1300 Ds transposon integration sites in zebrafish with Tol2 transposon and retroviral integration sites. Genome-wide analysis shows that Ds integration sites in the presence or absence of marker selection are remarkably similar and distributed throughout the genome. No strict motif was found, but a preference for structural features in the target DNA associated with DNA flexibility (Twist, Tilt, Rise, Roll, Shift, and Slide) was observed. Remarkably, this feature is also found in transposon and retroviral integrations in maize and mouse cells. Our findings show that structural features influence the integration of heterologous DNA in genomes, and have implications for targeted genome engineering. Copyright © 2016 Vrljicak et al.

Inter-seasonal maintenance of individual nest site preferences in hawksbill sea turtles.

PubMed

Kamel, Stephanie J; Mrosovsky, N

2006-11-01

Within a single population of hawksbill sea turtles (Eretmochelys imbricata), we found a behavioral polymorphism for maternal nest site choice with respect to beach microhabitat characteristics. Some females preferred to nest in littoral forest and in places with overstory vegetation cover, and others preferred to nest in more open, deforested areas. Nest site choice was consistent within and between nesting seasons two years apart. This was not a result of females simply returning to the same location along the shoreline; beach sections used by individual turtles varied between seasons. Nest site choice was not influenced by changes in beach environment (e.g., beach width and foliage cover) or by changes in females' reproductive output (e.g., clutch size), suggesting that fidelity to particular microhabitats is a major determinant of the observed nesting patterns. Because hawksbills exhibit temperature-dependent sex determination, if the behavioral polymorphism in nest site choice has a genetic basis, as is plausible, then this would have implications for sex ratio evolution and offspring survival. By taking an individual-based approach to the study of maternal behavior we reveal previously overlooked individual variation and hope to provide some impetus for more detailed studies of nest site choice.

Zinc phthalocyanine nanowires based flexible sensor for room temperature Cl2 detection

NASA Astrophysics Data System (ADS)

Devi, Pooja; Saini, Rajan; Singh, Rajinder; Mahajan, A.; Bedi, R. K.; Aswal, D. K.; Debnath, A. K.

2018-04-01

We have fabricated highly sensitive and Cl2 selective flexible sensor by depositing solution processed zinc phthalocyanine nanowires onto the flexible PET substrate and studied its Cl2 sensing characteristics in Cl2 concentration range 5-1500 ppb. The flexible sensor has a minimum detection limit as low as 5 ppb of Cl2 and response as high as 550% within 10 seconds. Interestingly, the sensor exhibited enhanced and faster response kinetics under bending conditions. The gas sensing mechanism of sensor has been discussed on the basis of XPS and Raman spectroscopic studies which revealed that zinc ions were the preferred sites for Cl2 interactions.

Partitioning of dopant cations between β-tricalcium phosphate and fluorapatite

NASA Astrophysics Data System (ADS)

Jay, E. E.; Mallinson, P. M.; Fong, S. K.; Metcalfe, B. L.; Grimes, R. W.

2011-07-01

Mixed crystalline phase composite ceramics offer the possibility of partitioning defect species between the phases as well as occupancy of specific sites within a given phase. Here we use atomic scale simulations to study the site preference of an extensive range of divalent and trivalent substitutional ions across the five cation sites in β-tricalcium phosphate ( β-TCP) and the two cations sites in fluorapatite (FAp). This study indicates that in β-TCP small dopant species occupy the smaller of the five cation sites and vice versa. Conversely, in FAp, small divalent species occupy the nominally larger Ca(1) site while larger cations occupy the Ca(2) site. Partition energies between the two phases indicate that divalent species strongly segregate to β-TCP as do Al 3+ and Ga 3+, whereas all other (larger) trivalent ions exhibit little preference.

Determining preferences for ecosystem benefits in Great Lakes Areas of Concern from photographs posted to social media.

PubMed

Angradi, Ted R; Launspach, Jonathon J; Debbout, Rick

2018-04-01

Relative valuation of potentially affected ecosystem benefits can increase the legitimacy and social acceptance of ecosystem restoration projects. As an alternative or supplement to traditional methods of deriving beneficiary preference, we downloaded from social media and classified ≈21,000 photographs taken in two Great Lakes Areas of Concern (AOC), the St. Louis River and the Milwaukee Estuary. Our motivating presumption was that the act of taking a photograph constitutes some measure of the photographer's individual preference for, or choice of, the depicted subject matter among myriad possible subject matter. Overall, 17% of photos downloaded from the photo-sharing sites Flickr, Instagram, and Panoramio depicted an ecosystem benefit of the AOC. Percent of photographs depicting a benefit and the photographs' subject matter varied between AOCs and among photo-sharing sites. Photos shared on Instagram were less user-gender biased than other photo-sharing sites and depicted active recreation (e.g., trail use) more frequently than passive recreation (e.g., landscape viewing). Local users shared more photos depicting a benefit than non-local users. The spatial distribution of photograph locations varied between photos depicting and not depicting a benefit, and identified areas within AOCs from which few photographs were shared. As a source of beneficiary preference information, we think Instagram has some advantages over the other photo-sharing sites. When combined with other information, spatially-explicit relative valuation derived from aggregate social preference can be translated into information and knowledge useful for Great Lakes restoration decision making.

DNA polymerase preference determines PCR priming efficiency.

PubMed

Pan, Wenjing; Byrne-Steele, Miranda; Wang, Chunlin; Lu, Stanley; Clemmons, Scott; Zahorchak, Robert J; Han, Jian

2014-01-30

Polymerase chain reaction (PCR) is one of the most important developments in modern biotechnology. However, PCR is known to introduce biases, especially during multiplex reactions. Recent studies have implicated the DNA polymerase as the primary source of bias, particularly initiation of polymerization on the template strand. In our study, amplification from a synthetic library containing a 12 nucleotide random portion was used to provide an in-depth characterization of DNA polymerase priming bias. The synthetic library was amplified with three commercially available DNA polymerases using an anchored primer with a random 3' hexamer end. After normalization, the next generation sequencing (NGS) results of the amplified libraries were directly compared to the unamplified synthetic library. Here, high throughput sequencing was used to systematically demonstrate and characterize DNA polymerase priming bias. We demonstrate that certain sequence motifs are preferred over others as primers where the six nucleotide sequences at the 3' end of the primer, as well as the sequences four base pairs downstream of the priming site, may influence priming efficiencies. DNA polymerases in the same family from two different commercial vendors prefer similar motifs, while another commercially available enzyme from a different DNA polymerase family prefers different motifs. Furthermore, the preferred priming motifs are GC-rich. The DNA polymerase preference for certain sequence motifs was verified by amplification from single-primer templates. We incorporated the observed DNA polymerase preference into a primer-design program that guides the placement of the primer to an optimal location on the template. DNA polymerase priming bias was characterized using a synthetic library amplification system and NGS. The characterization of DNA polymerase priming bias was then utilized to guide the primer-design process and demonstrate varying amplification efficiencies among three commercially available DNA polymerases. The results suggest that the interaction of the DNA polymerase with the primer:template junction during the initiation of DNA polymerization is very important in terms of overall amplification bias and has broader implications for both the primer design process and multiplex PCR.

Protonation Sites, Tandem Mass Spectrometry and Computational Calculations of o-Carbonyl Carbazolequinone Derivatives.

PubMed

Martínez-Cifuentes, Maximiliano; Clavijo-Allancan, Graciela; Zuñiga-Hormazabal, Pamela; Aranda, Braulio; Barriga, Andrés; Weiss-López, Boris; Araya-Maturana, Ramiro

2016-07-05

A series of a new type of tetracyclic carbazolequinones incorporating a carbonyl group at the ortho position relative to the quinone moiety was synthesized and analyzed by tandem electrospray ionization mass spectrometry (ESI/MS-MS), using Collision-Induced Dissociation (CID) to dissociate the protonated species. Theoretical parameters such as molecular electrostatic potential (MEP), local Fukui functions and local Parr function for electrophilic attack as well as proton affinity (PA) and gas phase basicity (GB), were used to explain the preferred protonation sites. Transition states of some main fragmentation routes were obtained and the energies calculated at density functional theory (DFT) B3LYP level were compared with the obtained by ab initio quadratic configuration interaction with single and double excitation (QCISD). The results are in accordance with the observed distribution of ions. The nature of the substituents in the aromatic ring has a notable impact on the fragmentation routes of the molecules.

Protonation Sites, Tandem Mass Spectrometry and Computational Calculations of o-Carbonyl Carbazolequinone Derivatives

PubMed Central

Martínez-Cifuentes, Maximiliano; Clavijo-Allancan, Graciela; Zuñiga-Hormazabal, Pamela; Aranda, Braulio; Barriga, Andrés; Weiss-López, Boris; Araya-Maturana, Ramiro

2016-01-01

A series of a new type of tetracyclic carbazolequinones incorporating a carbonyl group at the ortho position relative to the quinone moiety was synthesized and analyzed by tandem electrospray ionization mass spectrometry (ESI/MS-MS), using Collision-Induced Dissociation (CID) to dissociate the protonated species. Theoretical parameters such as molecular electrostatic potential (MEP), local Fukui functions and local Parr function for electrophilic attack as well as proton affinity (PA) and gas phase basicity (GB), were used to explain the preferred protonation sites. Transition states of some main fragmentation routes were obtained and the energies calculated at density functional theory (DFT) B3LYP level were compared with the obtained by ab initio quadratic configuration interaction with single and double excitation (QCISD). The results are in accordance with the observed distribution of ions. The nature of the substituents in the aromatic ring has a notable impact on the fragmentation routes of the molecules. PMID:27399676

Specific minor groove solvation is a crucial determinant of DNA binding site recognition

PubMed Central

Harris, Lydia-Ann; Williams, Loren Dean; Koudelka, Gerald B.

2014-01-01

The DNA sequence preferences of nearly all sequence specific DNA binding proteins are influenced by the identities of bases that are not directly contacted by protein. Discrimination between non-contacted base sequences is commonly based on the differential abilities of DNA sequences to allow narrowing of the DNA minor groove. However, the factors that govern the propensity of minor groove narrowing are not completely understood. Here we show that the differential abilities of various DNA sequences to support formation of a highly ordered and stable minor groove solvation network are a key determinant of non-contacted base recognition by a sequence-specific binding protein. In addition, disrupting the solvent network in the non-contacted region of the binding site alters the protein's ability to recognize contacted base sequences at positions 5–6 bases away. This observation suggests that DNA solvent interactions link contacted and non-contacted base recognition by the protein. PMID:25429976

Probing the substrate specificity of Golgi alpha-mannosidase II by use of synthetic oligosaccharides and a catalytic nucleophile mutant.

PubMed

Zhong, Wei; Kuntz, Douglas A; Ember, Brian; Singh, Harminder; Moremen, Kelley W; Rose, David R; Boons, Geert-Jan

2008-07-16

Inhibition of Golgi alpha-mannosidase II (GMII), which acts late in the N-glycan processing pathway, provides a route to blocking cancer-induced changes in cell surface oligosaccharide structures. To probe the substrate requirements of GMII, oligosaccharides were synthesized that contained an alpha(1,3)- or alpha(1,6)-linked 1-thiomannoside. Surprisingly, these oligosaccharides were not observed in X-ray crystal structures of native Drosophila GMII (dGMII). However, a mutant enzyme in which the catalytic nucleophilic aspartate was changed to alanine (D204A) allowed visualization of soaked oligosaccharides and led to the identification of the binding site for the alpha(1,3)-linked mannoside of the natural substrate. These studies also indicate that the conformational change of the bound mannoside to a high-energy B 2,5 conformation is facilitated by steric hindrance from, and the formation of strong hydrogen bonds to, Asp204. The observation that 1-thio-linked mannosides are not well tolerated by the catalytic site of dGMII led to the synthesis of a pentasaccharide containing the alpha(1,6)-linked Man of the natural substrate and the beta(1,2)-linked GlcNAc moiety proposed to be accommodated by the extended binding site of the enzyme. A cocrystal structure of this compound with the D204A enzyme revealed the molecular interactions with the beta(1,2)-linked GlcNAc. The structure is consistent with the approximately 80-fold preference of dGMII for the cleavage of substrates containing a nonreducing beta(1,2)-linked GlcNAc. By contrast, the lysosomal mannosidase lacks an equivalent GlcNAc binding site and kinetic analysis indicates oligomannoside substrates without non-reducing-terminal GlcNAc modifications are preferred, suggesting that selective inhibitors for GMII could exploit the additional binding specificity of the GlcNAc binding site.

Metal adsorption on monolayer blue phosphorene: A first principles study

NASA Astrophysics Data System (ADS)

Khan, Imran; Son, Jicheol; Hong, Jisang

2018-01-01

We investigated the electronic structure, adsorption energies, magnetic properties, dipole moment and work function of metal adatoms (Mg, Cr, Mo, Pd, Pt, and Au) adsorption on a blue phosphorene monolayer. For Mg, Pt and Au metals, the most stable state was found in hollow site while for Cr, Mo and Pd metals we found an adsorption in valley site. We suggest that the Pd and Pt atoms prefer 2D growth mode while the Mg, Cr, Mo and Au atoms prefer 3D island growth mode on monolayer phosphorene. The electronic band structures and magnetic properties were dependent on the doping site and dopant materials. For instance, the semiconducting features were preserved in Mg, Pd, Pt, and Au doped systems. However, the Cr and Mo doped systems displayed half-metallic band structures. The total magnetic moment of 4.05, 2.0 and 0.77 μB /impurity atom were obtained in Cr, Mo and Au doped systems whereas the Mg, Pd and Pt doped systems remained nonmagnetic. We also investigated the magnetic interaction between two transition metal impurities. We observed ferromagnetic coupling between two transition metal impurities in Cr and Mo doped systems while the Au doped system displayed almost degenerated magnetic state. For Mg, Cr, and Mo adsorptions, we found relatively large values of dipole moments compared to those in the Pd, Pt and Au adsorptions. This resulted in a significant suppression of the work function in Mg, Cr and Mo adsorptions. Overall, adsorption can tune the physical and magnetic properties of phosphorene monolayer.

Mapping mutational effects along the evolutionary landscape of HIV envelope.

PubMed

Haddox, Hugh K; Dingens, Adam S; Hilton, Sarah K; Overbaugh, Julie; Bloom, Jesse D

2018-03-28

The immediate evolutionary space accessible to HIV is largely determined by how single amino acid mutations affect fitness. These mutational effects can shift as the virus evolves. However, the prevalence of such shifts in mutational effects remains unclear. Here, we quantify the effects on viral growth of all amino acid mutations to two HIV envelope (Env) proteins that differ at [Formula: see text]100 residues. Most mutations similarly affect both Envs, but the amino acid preferences of a minority of sites have clearly shifted. These shifted sites usually prefer a specific amino acid in one Env, but tolerate many amino acids in the other. Surprisingly, shifts are only slightly enriched at sites that have substituted between the Envs-and many occur at residues that do not even contact substitutions. Therefore, long-range epistasis can unpredictably shift Env's mutational tolerance during HIV evolution, although the amino acid preferences of most sites are conserved between moderately diverged viral strains. © 2018, Haddox et al.

The good, the bad and the flexible: plant interactions with pollinators and herbivores over space and time are moderated by plant compensatory responses

PubMed Central

Lay, C. R.; Linhart, Y. B.; Diggle, P. K.

2011-01-01

Background and Aims Plants are sessile organisms that face selection by both herbivores and pollinators. Herbivores and pollinators may select on the same traits and/or mediate each others' effects. Erysimum capitatum (Brassicaceae) is a widespread and variable plant species with generalized pollination that is attacked by a number of herbivores. The following questions were addressed. (a) Are pollinators and herbivores attracted by similar plant traits? (b) Does herbivory affect pollinator preferences? (c) Do pollinators and/or herbivores affect fitness and select on plant traits? (d) Do plant compensatory responses affect the outcome of interactions among plants, pollinators and herbivores? (e) Do interactions among E. capitatum and its pollinators and herbivores differ among sites and years? Methods In 2005 and 2006, observational and experimental studies were combined in four populations at different elevations to examine selection by pollinators and herbivores on floral traits of E. capitatum. Key Results Pollinator and herbivore assemblages varied spatially and temporally, as did their effects on plant fitness and selection. Both pollinators and herbivores preferred plants with more flowers, and herbivory sometimes reduced pollinator visitation. Pollinators did not select on plant traits in any year or population and E. capitatum was not pollen limited; however, supplemental pollen resulted in altered plant resource allocation. Herbivores reduced fitness and selected for plant traits in some populations, and these effects were mediated by plant compensatory responses. Conclusions Individuals of Erysimum capitatum are visited by diverse groups of pollinators and herbivores that shift in abundance and importance in time and space. Compensatory reproductive mechanisms mediate interactions with both pollinators and herbivores and may allow E. capitatum to succeed in this complex selective environment. PMID:21724655

7 CFR 3201.21 - Disposable containers.

Code of Federal Regulations, 2013 CFR

2013-01-01

... manufacturer offers a product under this item for Federal purchase under the BioPreferred Program, the... BioPreferred Web site of qualifying biobased products about the intended uses of the product...

7 CFR 3201.21 - Disposable containers.

Code of Federal Regulations, 2014 CFR

2014-01-01

... manufacturer offers a product under this item for Federal purchase under the BioPreferred Program, the... BioPreferred Web site of qualifying biobased products about the intended uses of the product...

7 CFR 3201.21 - Disposable containers.

Code of Federal Regulations, 2012 CFR

2012-01-01

... manufacturer offers a product under this item for Federal purchase under the BioPreferred Program, the... BioPreferred Web site of qualifying biobased products about the intended uses of the product...

7 CFR 2902.21 - Disposable containers.

Code of Federal Regulations, 2010 CFR

2010-01-01

... manufacturer offers a product under this item for Federal purchase under the BioPreferred Program, the... BioPreferred Web site of qualifying biobased products about the intended uses of the product...

Drug membrane interaction and the importance for drug transport, distribution, accumulation, efficacy and resistance.

PubMed

Seydel, J K; Coats, E A; Cordes, H P; Wiese, M

1994-10-01

Some aspects of drug membrane interaction and its influence on drug transport, accumulation, efficacy and resistance have been discussed. The interactions manifest themselves macroscopically in changes in the physical and thermodynamic properties of "pure membranes" or bilayers. As various amounts of foreign molecules enter the membrane, in particular the main gel to liquid crystalline phase transition can be dramatically changed. This may change permeability, cell-fusion, cell resistance and may also lead to changes in conformation of the embedded receptor proteins. Furthermore, specific interactions with lipids may lead to drug accumulation in membranes and thus to much larger concentrations at the active site than present in the surrounding water phase. The lipid environment may also lead to changes in the preferred conformation of drug molecules. These events are directly related to drug efficacy. The determination of essential molecular criteria for the interaction could be used to design new and more selective therapeutics. This excursion in some aspects of drug membrane interaction underlines the importance of lipids and their interaction with drug molecules for our understanding of drug action, but this is not really a new thought but has been formulated in 1884 by THUDICUM: "Phospholipids are the centre, life and chemical soul of all bioplasm whatsoever, that of plants as well as of animals".

Biometal binding-site mimicry with modular, hetero-bifunctionally modified architecture encompassing a Trp/His motif: insights into spatiotemporal noncovalent interactions from a comparative spectroscopic study.

PubMed

Yang, Chi Ming

2011-03-28

Metal-site Trp/His interactions are crucial to diverse metalloprotein functions. This paper presents a study using metal-motif mimicry to capture and dissect the static and transient components of physicochemical properties underlying the Trp/His aromatic side-chain noncovalent interactions across the first- and second-coordination spheres of biometal ions. Modular biomimetic constructs, EDTA-(L-Trp, L-His) or EWH and DTPA-(L-Trp, L-His) or DWH, featuring a function-significant Trp/His pair, enabled extracting the putative hydrophobic/hydrophilic aromatic interactions surrounding metal centers. Fluorescence, circular dichroism (CD) spectroscopic titrations and ESI mass spectrometry demonstrated that both the constructs stoichiometrically bind to Ca(2+), Co(2+), Cu(2+), Ni(2+), Mn(2+), Zn(2+), Cd(2+), and Fe(2+), and such binding was strongly coupled to stereospecific side-chain structure reorientations of the Trp indole and His imidazole rings. A mechanistic dichotomy corresponding to the participation of the indole unit in the binding event was revealed by a scaffold-platform correlation of steady-state fluorescence-response landscape, illuminating that secondary-coordination-sphere ligand cation-π interactions were immediately followed by subsequent transient physicochemical processes including through-space energy transfer, charge transfer and/or electron transfer, depending on the type of metals. The fluorescence quenching of Trp side chain by 3d metal ions can be ascribed to through-space d-π interactions. While the fluorescence titration was capable of illuminating a two-component energetic model, clean isosbestic/isodichroic points in the CD titration spectra indicated that the metallo-constructs, such as Cu(2+)-EWH complex, fold thermodynamically by means of a two-state equilibrium. Further, the metal-ion dependence of Trp conformational variation in the modular architecture of metal-bound scaffolds was evidenced unambiguously by the CD spectra and supported by MMFF calculations; both were capable of distinguishing between the coordination geometry and the preference for metal binding mode. The study thus helps understand how aromatic rings around metal-sites have unique capabilities through the control of the spatiotemporal distribution of noncovalent interaction elements to achieve diverse chemical functionality.

A New Framework for Adaptive Sampling and Analysis During Long- Term Monitoring and Remedial Action Management

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

Minsker, Barbara

2003-06-01

The Argonne team has gathered available data on monitoring wells and measured hydraulic heads from the Argonne 317/319 site and sent it to UIUC. Xiaodong Li, a research assistant supported by the project, has reviewed the data and is beginning to fit spatiotemporal statistical models to it. Another research assistant, Yonas Demissie, has gotten the site's Modflow model working and is developing a transport model that will be used to generate artificial data. Abhishek Singh, a third research assistant supported by the project, has performed a literature review on inverse modeling and is receiving training on the software that willmore » be used in this project (D2K). He has also created two models of user preferences and successfully implemented them with an interactive genetic algorithm on test functions. Meghna Babbar, the fourth research assistant supported by the project, has created an interactive genetic algorithm code and initial user interface in D2K. Gayathri Gopalakrishnan, the last research assistant who is partially supported by the project, has collected and analyzed data from the phytoremediation systems at the 317/319 site. She has found good correlations between concentrations in the ground water and in branches of the trees, which indicates excellent promise for using the trees as cost-effective long-term monitoring of the contaminants.« less

Preferences of advanced cancer patients for communication on anticancer treatment cessation and the transition to palliative care.

PubMed

Umezawa, Shino; Fujimori, Maiko; Matsushima, Eisuke; Kinoshita, Hiroya; Uchitomi, Yosuke

2015-12-01

The objective of this study was to clarify the communication preferences of patients with advanced cancer regarding discussions about ending anticancer treatment and transitioning to palliative care and to explore the variables associated with those preferences. Participants were 106 Japanese patients with cancer who had been informed at least 1 week earlier about the cessation of their anticancer treatment. They completed a survey measuring their preferences for communication about ending anticancer treatment and transitioning to palliative care as well as their demographic characteristics. Medical records were also examined to investigate medical characteristics. Results of the descriptive analysis indicated that patients strongly preferred their physicians to listen to their distress and concerns (96%), to assure them that their painful symptoms would be controlled (97.1%), and to explain the status of their illness and the physical symptoms that would likely occur in the future (95.1%). Multiple regression analyses identified the factors associated with these preferences: telling patients to prepare mentally and informing them of their expected life expectancy were associated with cancer site; sustaining hope was associated with cancer site and children; and empathic paternalism was associated with duration since cancer diagnosis. The majority of patients preferred their physicians to be realistic about their likely future and wanted to be reassured that their painful symptoms would be controlled. For patients with cancer at certain sites, those with children, and those more recently diagnosed, physicians should communicate carefully and actively by providing information on life expectancy and mental preparation, sustaining hope, and behaving with empathic paternalism. © 2015 American Cancer Society.

Structure of the thermophilic l-Arabinose isomerase from Geobacillus kaustophilus reveals metal-mediated intersubunit interactions for activity and thermostability.

PubMed

Choi, Jin Myung; Lee, Yong-Jik; Cao, Thinh-Phat; Shin, Sun-Mi; Park, Min-Kyu; Lee, Han-Seung; di Luccio, Eric; Kim, Seong-Bo; Lee, Sang-Jae; Lee, Sang Jun; Lee, Sung Haeng; Lee, Dong-Woo

2016-04-15

Thermophilic l-arabinose isomerase (AI), which catalyzes the interconversion of l-arabinose and l-ribulose, can be used to produce d-tagatose, a sugar substitute, from d-galactose. Unlike mesophilic AIs, thermophilic AIs are highly dependent on divalent metal ions for their catalytic activity and thermostability at elevated temperatures. However, the molecular basis underlying the substrate preferences and metal requirements of multimeric AIs remains unclear. Here we report the first crystal structure of the apo and holo forms of thermophilic Geobacillus kaustophilus AI (GKAI) in hexamer form. The structures, including those of GKAI in complex with l-arabitol, and biochemical analyses revealed not only how the substrate-binding site of GKAI is formed through displacement of residues at the intersubunit interface when it is bound to Mn(2+), but also revealed the water-mediated H-bonding networks that contribute to the structural integrity of GKAI during catalysis. These observations suggest metal-mediated isomerization reactions brought about by intersubunit interactions at elevated temperatures are responsible for the distinct active site features that promote the substrate specificity and thermostability of thermophilic AIs. Copyright © 2016 Elsevier Inc. All rights reserved.

First-principles calculations of the interaction between hydrogen and 3d alloying atom in nickel

NASA Astrophysics Data System (ADS)

Liu, Wenguan; Qian, Yuan; Zhang, Dongxun; Liu, Wei; Han, Han

2015-10-01

Knowledge of the behavior of hydrogen (H) in Ni-based alloy is essential for the prediction of Tritium behavior in Molten Salt Reactor. First-principles calculations were performed to investigate the interaction between H and 3d transition metal (TM) alloying atom in Ni-based alloy. H prefers the octahedral interstitial site to the tetrahedral interstitial site energetically. Most of the 3d TM elements (except Zn) attract H. The attraction to H in the Ni-TM-H system can be mainly attributed to the differences in electronegativity. With the large electronegativity, H and Ni gain electrons from the other TM elements, resulting in the enhanced Ni-H bonds which are the source of the attraction to H in the Ni-TM-H system. The obviously covalent-like Cr-H and Co-H bindings are also beneficial to the attraction to H. On the other hand, the repulsion to H in the Ni-Zn-H system is due to the stable electronic configuration of Zn. We mainly utilize the results calculated in 32-atom supercell which corresponds to the case of a relatively high concentration of hydrogen. Our results are in good agreement with the experimental ones.

Machine Learning and Network Analysis of Molecular Dynamics Trajectories Reveal Two Chains of Red/Ox-specific Residue Interactions in Human Protein Disulfide Isomerase.

PubMed

Karamzadeh, Razieh; Karimi-Jafari, Mohammad Hossein; Sharifi-Zarchi, Ali; Chitsaz, Hamidreza; Salekdeh, Ghasem Hosseini; Moosavi-Movahedi, Ali Akbar

2017-06-16

The human protein disulfide isomerase (hPDI), is an essential four-domain multifunctional enzyme. As a result of disulfide shuffling in its terminal domains, hPDI exists in two oxidation states with different conformational preferences which are important for substrate binding and functional activities. Here, we address the redox-dependent conformational dynamics of hPDI through molecular dynamics (MD) simulations. Collective domain motions are identified by the principal component analysis of MD trajectories and redox-dependent opening-closing structure variations are highlighted on projected free energy landscapes. Then, important structural features that exhibit considerable differences in dynamics of redox states are extracted by statistical machine learning methods. Mapping the structural variations to time series of residue interaction networks also provides a holistic representation of the dynamical redox differences. With emphasizing on persistent long-lasting interactions, an approach is proposed that compiled these time series networks to a single dynamic residue interaction network (DRIN). Differential comparison of DRIN in oxidized and reduced states reveals chains of residue interactions that represent potential allosteric paths between catalytic and ligand binding sites of hPDI.

Aspects of Weak Interactions between Folate and Glycine Betaine.

PubMed

Bhojane, Purva P; Duff, Michael R; Bafna, Khushboo; Rimmer, Gabriella P; Agarwal, Pratul K; Howell, Elizabeth E

2016-11-15

Folate, or vitamin B 9 , is an important compound in one-carbon metabolism. Previous studies have found weaker binding of dihydrofolate to dihydrofolate reductase in the presence of osmolytes. In other words, osmolytes are more difficult to remove from the dihydrofolate solvation shell than water; this shifts the equilibrium toward the free ligand and protein species. This study uses vapor-pressure osmometry to explore the interaction of folate with the model osmolyte, glycine betaine. This method yields a preferential interaction potential (μ 23 /RT value). This value is concentration-dependent as folate dimerizes. The μ 23 /RT value also tracks the deprotonation of folate's N3-O4 keto-enol group, yielding a pK a of 8.1. To determine which folate atoms interact most strongly with betaine, the interaction of heterocyclic aromatic compounds (as well as other small molecules) with betaine was monitored. Using an accessible surface area approach coupled with osmometry measurements, deconvolution of the μ 23 /RT values into α values for atom types was achieved. This allows prediction of μ 23 /RT values for larger molecules such as folate. Molecular dynamics simulations of folate show a variety of structures from extended to L-shaped. These conformers possess μ 23 /RT values from -0.18 to 0.09 m -1 , where a negative value indicates a preference for solvation by betaine and a positive value indicates a preference for water. This range of values is consistent with values observed in osmometry and solubility experiments. As the average predicted folate μ 23 /RT value is near zero, this indicates folate interacts almost equally well with betaine and water. Specifically, the glutamate tail prefers to interact with water, while the aromatic rings prefer betaine. In general, the more protonated species in our small molecule survey interact better with betaine as they provide a source of hydrogens (betaine is not a hydrogen bond donor). Upon deprotonation of the small molecule, the preference swings toward water interaction because of its hydrogen bond donating capacities.

7 CFR 3202.6 - Appeal processes.

Code of Federal Regulations, 2012 CFR

2012-01-01

... certified biobased product and USDA will reinstate the product's information to the USDA BioPreferred... the USDA BioPreferred Program Web site. (c) If the Program Manager sustains a manufacturer's or vendor...

7 CFR 3202.6 - Appeal processes.

Code of Federal Regulations, 2014 CFR

2014-01-01

... certified biobased product and USDA will reinstate the product's information to the USDA BioPreferred... the USDA BioPreferred Program Web site. (c) If the Program Manager sustains a manufacturer's or vendor...

7 CFR 3202.6 - Appeal processes.

Code of Federal Regulations, 2013 CFR

2013-01-01

... certified biobased product and USDA will reinstate the product's information to the USDA BioPreferred... the USDA BioPreferred Program Web site. (c) If the Program Manager sustains a manufacturer's or vendor...

The Effect of Gender Stereotypes on Explicit and Implicit Career Preferences

ERIC Educational Resources Information Center

Gadassi, Reuma; Gati, Itamar

2009-01-01

The present study compared gender differences in directly reported and indirectly derived career preferences and tested the hypothesis that individuals' implicit preferences would show less gender-biased occupational choices than their directly elicited ones. Two hundred sixty-six visitors to a career-related Internet site were asked to (a) list 5…

Smooth leader or sharp follower? Playing the mirror game with a robot

PubMed Central

Kashi, Shir; Levy-Tzedek, Shelly

2017-01-01

Background: The increasing number of opportunities for human-robot interactions in various settings, from industry through home use to rehabilitation, creates a need to understand how to best personalize human-robot interactions to fit both the user and the task at hand. In the current experiment, we explored a human-robot collaborative task of joint movement, in the context of an interactive game. Objective: We set out to test people’s preferences when interacting with a robotic arm, playing a leader-follower imitation game (the mirror game). Methods: Twenty two young participants played the mirror game with the robotic arm, where one player (person or robot) followed the movements of the other. Each partner (person and robot) was leading part of the time, and following part of the time. When the robotic arm was leading the joint movement, it performed movements that were either sharp or smooth, which participants were later asked to rate. Results: The greatest preference was given to smooth movements. Half of the participants preferred to lead, and half preferred to follow. Importantly, we found that the movements of the robotic arm primed the subsequent movements performed by the participants. Conclusion: The priming effect by the robot on the movements of the human should be considered when designing interactions with robots. Our results demonstrate individual differences in preferences regarding the role of the human and the joint motion path of the robot and the human when performing the mirror game collaborative task, and highlight the importance of personalized human-robot interactions. PMID:29036853

Oligosaccharide Substrate Preferences of Human Extracellular Sulfatase Sulf2 Using Liquid Chromatography-Mass Spectrometry Based Glycomics Approaches

PubMed Central

Huang, Yu; Mao, Yang; Buczek-Thomas, Jo Ann; Nugent, Matthew A.; Zaia, Joseph

2014-01-01

Sulfs are extracellular endosulfatases that selectively remove the 6-O-sulfate groups from cell surface heparan sulfate (HS) chain. By altering the sulfation at these particular sites, Sulfs function to remodel HS chains. As a result of the remodeling activity, HSulf2 regulates a multitude of cell-signaling events that depend on interactions between proteins and HS. Previous efforts to characterize the substrate specificity of human Sulfs (HSulfs) focused on the analysis of HS disaccharides and synthetic repeating units. In this study, we characterized the substrate preferences of human HSulf2 using HS oligosaccharides with various lengths and sulfation degrees from several naturally occurring HS sources by applying liquid chromatography mass spectrometry based glycomics methods. The results showed that HSulf2 preferentially digests highly sulfated HS oligosaccharides with zero acetyl groups and this preference is length dependent. In terms of length of oligosaccharides, HSulf2 digestion induced more sulfation decrease on DP6 (DP: degree of polymerization) compared to DP2, DP4 and DP8. In addition, the HSulf2 preferentially digests the oligosaccharide domain located at the non-reducing end (NRE) of the HS and heparin chain. In addition, the HSulf2 digestion products were altered only for specific isomers. HSulf2 treated NRE oligosaccharides also showed greater decrease in cell proliferation than those from internal domains of the HS chain. After further chromatographic separation, we identified the three most preferred unsaturated hexasaccharide for HSulf2. PMID:25127119

47 CFR 1.1622 - Preferences.

Code of Federal Regulations, 2014 CFR

2014-10-01

... franchise area, nor will the diversity preference be available to applicants whose proposed transmitter site is located within the franchise area of a cable system in which its owners, in the aggregate, have an...

47 CFR 1.1622 - Preferences.

Code of Federal Regulations, 2011 CFR

2011-10-01

... franchise area, nor will the diversity preference be available to applicants whose proposed transmitter site is located within the franchise area of a cable system in which its owners, in the aggregate, have an...

47 CFR 1.1622 - Preferences.

Code of Federal Regulations, 2013 CFR

2013-10-01

... franchise area, nor will the diversity preference be available to applicants whose proposed transmitter site is located within the franchise area of a cable system in which its owners, in the aggregate, have an...

47 CFR 1.1622 - Preferences.

Code of Federal Regulations, 2010 CFR

2010-10-01

... franchise area, nor will the diversity preference be available to applicants whose proposed transmitter site is located within the franchise area of a cable system in which its owners, in the aggregate, have an...

47 CFR 1.1622 - Preferences.

Code of Federal Regulations, 2012 CFR

2012-10-01

... franchise area, nor will the diversity preference be available to applicants whose proposed transmitter site is located within the franchise area of a cable system in which its owners, in the aggregate, have an...

Differences in social interaction- vs. cocaine reward in mouse vs. rat.

PubMed

Kummer, Kai K; Hofhansel, Lena; Barwitz, Constanze M; Schardl, Aurelia; Prast, Janine M; Salti, Ahmad; El Rawas, Rana; Zernig, Gerald

2014-01-01

We previously developed rat experimental models based on the conditioned place preference (CPP) paradigm in which only four 15-min episodes of dyadic social interaction with a sex- and weight-matched male Sprague Dawley (SD) rat (1) reversed CPP from cocaine to social interaction despite continuing cocaine training, and (2) prevented the reacquisition/re-expression of cocaine CPP. In a concurrent conditioning schedule, pairing one compartment with social interaction and the other compartment with 15 mg/kg cocaine injections, rats spent the same amount of time in both compartments and the most rewarding sensory component of the composite stimulus social interaction was touch (taction). In the present study, we validated our experimental paradigm in C57BL/6 mice to investigate if our experimental paradigm may be useful for the considerable number of genetically modified mouse models. Only 71% of the tested mice developed place preference for social interaction, whereas 85% of the rats did. Accordingly, 29% of the mice developed conditioned place aversion (CPA) to social interaction, whereas this was true for only 15% of the rats. In support of the lesser likelihood of mice to develop a preference for social interaction, the average amount of time spent in direct contact was 17% for mice vs. 79% for rats. In animals that were concurrently conditioned for social interaction vs. cocaine, the relative reward strength for cocaine was 300-fold higher in mice than in rats. Considering that human addicts regularly prefer drugs of abuse to drug-free social interaction, the present findings suggest that our experimental paradigm of concurrent CPP for cocaine vs. social interaction is of even greater translational power if performed in C57BL/6 mice, the genetic background for most transgenic rodent models, than in rats.

Modeling agent's preferences by its designer's social value orientation

NASA Astrophysics Data System (ADS)

Zuckerman, Inon; Cheng, Kan-Leung; Nau, Dana S.

2018-03-01

Human social preferences have been shown to play an important role in many areas of decision-making. There is evidence from the social science literature that human preferences in interpersonal interactions depend partly on a measurable personality trait called, Social Value Orientation (SVO). Automated agents are often written by humans to serve as their delegates when interacting with other agents. Thus, one might expect an agent's behaviour to be influenced by the SVO of its human designer. With that in mind, we present the following: first, we explore, discuss and provide a solution to the question of how SVO tests that were designed for humans can be used to evaluate agents' social preferences. Second, we show that in our example domain there is a medium-high positive correlation between the social preferences of agents and their human designers. Third, we exemplify how the SVO information of the designer can be used to improve the performance of some other agents playing against those agents, and lastly, we develop and exemplify the behavioural signature SVO model which allows us to better predict performances when interactions are repeated and behaviour is adapted.

Elucidating the interaction between light competition and herbivore feeding patterns using functional–structural plant modelling

PubMed Central

de Vries, Jorad; Poelman, Erik H; Anten, Niels; Evers, Jochem B

2018-01-01

Abstract Background and Aims Plants usually compete with neighbouring plants for resources such as light as well as defend themselves against herbivorous insects. This requires investment of limiting resources, resulting in optimal resource distribution patterns and trade-offs between growth- and defence-related traits. A plant’s competitive success is determined by the spatial distribution of its resources in the canopy. The spatial distribution of herbivory in the canopy in turn differs between herbivore species as the level of herbivore specialization determines their response to the distribution of resources and defences in the canopy. Here, we investigated to what extent competition for light affects plant susceptibility to herbivores with different feeding preferences. Methods To quantify interactions between herbivory and competition, we developed and evaluated a 3-D spatially explicit functional–structural plant model for Brassica nigra that mechanistically simulates competition in a dynamic light environment, and also explicitly models leaf area removal by herbivores with different feeding preferences. With this novel approach, we can quantitatively explore the extent to which herbivore feeding location and light competition interact in their effect on plant performance. Key Results Our results indicate that there is indeed a strong interaction between levels of plant–plant competition and herbivore feeding preference. When plants did not compete, herbivory had relatively small effects irrespective of feeding preference. Conversely, when plants competed, herbivores with a preference for young leaves had a strong negative effect on the competitiveness and subsequent performance of the plant, whereas herbivores with a preference for old leaves did not. Conclusions Our study predicts how plant susceptibility to herbivory depends on the composition of the herbivore community and the level of plant competition, and highlights the importance of considering the full range of dynamics in plant–plant–herbivore interactions. PMID:29373660

“Make Me Feel at Ease and at Home”: Differential Care Preferences of Nursing Home Residents

PubMed Central

Bangerter, Lauren R.; Van Haitsma, Kimberly; Heid, Allison R.; Abbott, Katherine

2016-01-01

Purpose of the Study: Assessing and honoring older adults’ preferences is a fundamental step in providing person-centered care in long-term care facilities. Researchers and practitioners have begun to develop measures to assess nursing home (NH) residents’ everyday preferences. However, little is known about how residents interpret and conceptualize their preferences and what specific clinical response may be needed to balance health and safety concerns with preferences. Design and Methods: We used content analysis to examine interview responses on a subset of eight open-ended items from the Preferences of Every-day Living Inventory for Nursing Home (PELI-NH) residents with 337 NH residents (mean age 81). We considered how residents self-define various preferences of care and the associated importance of these preferences. Results: Residents identified preferences for interpersonal interactions (greetings, staff showing care, and staff showing respect), coping strategies, personal care (bathroom needs, setting up bedding), and healthcare discussions. Respondents highlighted specific qualities and characteristics about care interactions that are necessary to fully meeting their everyday preferences. Implications: Results contribute to an emergent body of research that utilizes patient preferences to achieve the goals of person-centered care. The complexity of these responses substantiates the use of qualitative inquiry to thoroughly assess and integrate NH resident preferences into the delivery of person-centered care. PMID:26035895

Satellite videoconferencing for healthcare workers: audience characteristics and the importance of continuing education credits.

PubMed

Chen, I L; Eckhardt, J N; Sinkowitz-Cochran, R L; Jarvis, W R

1999-11-01

To assess the opinions of healthcare workers (HCWs) about a satellite videoconference as a means of earning continuing education credit, a telephone survey was conducted in September 1998, 1 month after a live interactive satellite videoconference on antimicrobial use and resistance. There were 180 registered sites in 45 states surveyed, representing 1,589 viewers: 764 nurses (48.1%), 201 physicians (12.6%), and 624 other HCWs (39.3%). Continuing education credit was requested by 51% of nurses, 31% of physicians, and 27% of all other HCWs. Although preferred learning formats varied, 70% of respondents said it was important to offer continuing education credit. Furthermore, 31% of the respondents stated that the videoconference influenced institutional strategies. We concluded that satellite videoconferences are a method to reach audiences around the world efficiently and effectively, provide the latest information, facilitate interaction, and meet some of the demand for continuing education credit for HCWs.

Abundance and reproduction of songbirds in burned and unburned pine forests of the Georgia Piedmont

USGS Publications Warehouse

White, D.H.; Chapman, B.R.; Brunjes, J.H.; Raftovich, R.V.; Seginak, J.T.

1999-01-01

We studied the abundance and productivity of songbirds in prescribed burned and unburned mature (>60 yr) pine forests at Piedmont National Wildlife Refuge, Georgia, during 1993-1995. We estimated species abundance, richness, and evenness using data from 312 point counts in 18 burned sites and six unburned sites. We measured gross habitat features in 0.04-ha circles centered on each point count station. We calculated productivity estimates at nests of seven of the most common nesting species. Habitat components we measured in 1-, 2-, and 3-yr post-burn sites were similar, but most components differed between burned and unburned sites. Although 98 species were detected during point counts, we report only on the 46 species that nested in the area and were detected >10% of the counts in either habitat class. Twenty-one species preferred burned sites and six preferred unburned sites. Avian species richness and evenness were similar for burned and unburned sites. Burned sites were preferred for nesting over unburned sites. Only nine nests of six species were found in unburned sites. Productivity estimates were low in burned sites. One or more eggs hatched in only 59 of 187 nests monitored, and an average of only 0.82 chicks per nest were estimated to have fledged. Predation was the most common probable cause for nest failure, ranging from 45% in the Northern Cardinal (Cardinalis cardinalis) to 64% in the Summer Tanager (Piranga rubra). Because the sources of predation at the refuge are unknown, future research should address this issue.

Arabidopsis SEPALLATA proteins differ in cooperative DNA-binding during the formation of floral quartet-like complexes

PubMed Central

Jetha, Khushboo; Theißen, Günter; Melzer, Rainer

2014-01-01

The SEPALLATA (SEP) genes of Arabidopsis thaliana encode MADS-domain transcription factors that specify the identity of all floral organs. The four Arabidopsis SEP genes function in a largely yet not completely redundant manner. Here, we analysed interactions of the SEP proteins with DNA. All of the proteins were capable of forming tetrameric quartet-like complexes on DNA fragments carrying two sequence elements termed CArG-boxes. Distances between the CArG-boxes for strong cooperative DNA-binding were in the range of 4–6 helical turns. However, SEP1 also bound strongly to CArG-box pairs separated by smaller or larger distances, whereas SEP2 preferred large and SEP4 preferred small inter-site distances for binding. Cooperative binding of SEP3 was comparatively weak for most of the inter-site distances tested. All SEP proteins constituted floral quartet-like complexes together with the floral homeotic proteins APETALA3 (AP3) and PISTILLATA (PI) on the target genes AP3 and SEP3. Our results suggest an important part of an explanation for why the different SEP proteins have largely, but not completely redundant functions in determining floral organ identity: they may bind to largely overlapping, but not identical sets of target genes that differ in the arrangement and spacing of the CArG-boxes in their cis-regulatory regions. PMID:25183521

The Children's Interaction Matrix: Intermediate Form, Primary Form. Preliminary Manual. Research Edition 1975.

ERIC Educational Resources Information Center

Drummond, Robert J.; And Others

The Children's Interaction Matrix, Intermediate and Primary Forms, are designed to identify the preferred work and content styles of children in group situations. These factors aid the researcher, teacher, and counselor in understanding the individual's preferred mode of behavior in groups as well as indicating the students' reaction to group…

Should Educators and Parents Encourage Other-Gender Interactions? Gender Segregation and Sexism

ERIC Educational Resources Information Center

Keener, Emily; Mehta, Clare; Strough, JoNell

2013-01-01

We investigated gender differences in the association between gender-segregated peer preferences and sexism in adolescents (15-17 years, 60 boys and 85 girls). To assess gender-segregated peer preferences, adolescents nominated peers for interaction in two contexts: "hanging out" at home and working on a school project. The Modern Sexism…

The Long-Term Effectiveness of the Family Check-up on Peer Preference: Parent-Child Interaction and Child Effortful Control as Sequential Mediators.

PubMed

Chang, Hyein; Shaw, Daniel S; Shelleby, Elizabeth C; Dishion, Thomas J; Wilson, Melvin N

2017-05-01

We examined the longitudinal effects of the Family Check-Up (FCU) intervention beginning in toddlerhood on children's peer preference at school-age. Specifically, a sequential mediational model was proposed in which the FCU was hypothesized to promote peer preference (i.e., higher acceptance and lower rejection by peers) in middle childhood through its positive effects on parent-child interaction and child effortful control in early childhood. Participants were 731 low-income families (49 % female). Qualities of parent-child interaction were observed during structured activities at 2 to 5 years, child effortful control was assessed using behavioral tasks at 5 years, and peer acceptance and rejection were rated by teachers at 7.5 to 10.5 years. Results indicated that the FCU indirectly predicted peer preference by sequentially improving parent-child interaction and child effortful control. The findings are discussed with respect to implications for understanding mechanisms by which early parenting-focused programs may enhance child functioning across time and context.

The Long-Term Effectiveness of the Family Check-up on Peer Preference: Parent-Child Interaction and Child Effortful Control as Sequential Mediators

PubMed Central

Shaw, Daniel S.; Shelleby, Elizabeth C.; Dishion, Thomas J.; Wilson, Melvin N.

2018-01-01

We examined the longitudinal effects of the Family Check-Up (FCU) intervention beginning in toddlerhood on children’s peer preference at school-age. Specifically, a sequential mediational model was proposed in which the FCU was hypothesized to promote peer preference (i.e., higher acceptance and lower rejection by peers) in middle childhood through its positive effects on parent-child interaction and child effortful control in early childhood. Participants were 731 low-income families (49 % female). Qualities of parent-child interaction were observed during structured activities at 2 to 5 years, child effortful control was assessed using behavioral tasks at 5 years, and peer acceptance and rejection were rated by teachers at 7.5 to 10.5 years. Results indicated that the FCU indirectly predicted peer preference by sequentially improving parent-child interaction and child effortful control. The findings are discussed with respect to implications for understanding mechanisms by which early parenting-focused programs may enhance child functioning across time and context. PMID:27558394

Analysis of the Habitat of Henslow's Sparrows and Grasshopper Sparrows Compared to Random Grassland Areas

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

Maier, K.; Walton, R.; Kasper, P.

2006-01-01

ABSTRAC T Henslow’s Sparrows are endangered prairie birds, and Grasshopper Sparrows are considered rare prairie birds. Both of these birds were abundant in Illinois, but their populations have been declining due to loss of the grasslands. This begins an ongoing study of the birds’ habitat so Fermilab can develop a land management plan for the Henslow’s and Grasshoppers. The Henslow’s were found at ten sites and Grasshoppers at eight sites. Once the birds were located, the vegetation at their sites was studied. Measurements of the maximum plant height, average plant height, and duff height were taken and estimates of themore » percent of grass, forbs, duff, and bare ground were recorded for each square meter studied. The same measurements were taken at ten random grassland sites on Fermilab property. Several t-tests were performed on the data, and it was found that both Henslow’s Sparrows and Grasshopper Sparrows preferred areas with a larger percentage of grass than random areas. Henslow’s also preferred areas with less bare ground than random areas, while Grasshoppers preferred areas with more bare ground than random areas. In addition, Grasshopper Sparrows preferred a lower percentage of forbs than was found in random areas and a shorter average plant height than the random locations. Two-sample variance tests suggested significantly less variance for both Henslow’s Sparrows and Grasshopper Sparrows for maximum plant height in comparison to the random sites.« less

A Cost Comparison of Alternative Approaches to Distance Education in Developing Countries

NASA Technical Reports Server (NTRS)

Ventre, Gerard G.; Kalu, Alex

1996-01-01

This paper presents a cost comparison of three approaches to two-way interactive distance learning systems for developing countries. Included are costs for distance learning hardware, terrestrial and satellite communication links, and designing instruction for two-way interactive courses. As part of this project, FSEC is developing a 30-hour course in photovoltaic system design that will be used in a variety of experiments using the Advanced Communications Technology Satellite (ACTS). A primary goal of the project is to develop an instructional design and delivery model that can be used for other education and training programs. Over two-thirds of the world photovoltaics market is in developing countries. One of the objectives of this NASA-sponsored project was to develop new and better energy education programs that take advantage of advances in telecommunications and computer technology. The combination of desktop video systems and the sharing of computer applications software is of special interest. Research is being performed to evaluate the effectiveness of some of these technologies as part of this project. The design of the distance learning origination and receive sites discussed in this paper were influenced by the educational community's growing interest in distance education. The following approach was used to develop comparative costs for delivering interactive distance education to developing countries: (1) Representative target locations for receive sites were chosen. The originating site was assumed to be Cocoa, Florida, where FSEC is located; (2) A range of course development costs were determined; (3) The cost of equipment for three alternative two-way interactive distance learning system configurations was determined or estimated. The types of system configurations ranged from a PC-based system that allows instructors to originate instruction from their office using desktop video and shared application software, to a high cost system that uses a electronic classroom; (4) A range of costs for both satellite and terrestrial communications was investigated; (5) The costs of equipment and operation of the alternative configurations for the origination and receive sites were determined; (6) A range of costs for several alternative delivery scenarios (i.e., a mix of live-interactive; asynchronous interactive;use of videotapes) was determined; and (7) A preferred delivery scenario, including cost estimate, was developed.

Deprotonation states of the two active site water molecules regulate the binding of protein phosphatase 5 with its substrate: A molecular dynamics study.

PubMed

Wang, Lingyun; Yan, Feng

2017-10-01

Protein phosphatase 5 (PP5), mainly localized in human brain, can dephosphorylate tau protein whose high level of phosphorylation is related to Alzheimer's disease. Similar to other protein phosphatases, PP5 has a conserved motif in the catalytic domain that contains two binding sites for manganese (Mn 2+ ) ions. Structural data indicate that two active site water molecules, one bridging the two Mn 2+ ions and the other terminally coordinated with one of the Mn 2+ ions (Mn1), are involved in catalysis. Recently, a density functional theory study revealed that the two water molecules can be both deprotonated to keep a neutral active site for catalysis. The theoretical study gives us an insight into the catalytic mechanism of PP5, but the knowledge of how the deprotonation states of the two water molecules affect the binding of PP5 with its substrate is still lacking. To approach this problem, molecular dynamics simulations were performed to model the four possible deprotonation states. Through structural, dynamical and energetic analyses, the results demonstrate that the deprotonation states of the two water molecules affect the structure of the active site including the distance between the two Mn 2+ ions and their coordination, impact the interaction energy of residues R275, R400 and H304 which directly interact with the substrate phosphoserine, and mediate the dynamics of helix αJ which is involved in regulation of the enzyme's activity. Furthermore, the deprotonation state that is preferable for PP5 binding of its substrate has been identified. These findings could provide new design strategy for PP5 inhibitor. © 2017 The Protein Society.

Diastereoselective DNA Cleavage Recognition by Ni(II)•Gly-Gly-His Derived Metallopeptides

PubMed Central

Fang, Ya-Yin; Claussen, Craig A.; Lipkowitz, Kenny B.; Long, Eric C.

2008-01-01

Site-selective DNA cleavage by diastereoisomers of Ni(II)•Gly-Gly-His-derived metallopeptides was investigated through high-resolution gel analyses and molecular dynamics simulations. Ni(II)•L-Arg-Gly-His and Ni(II)•D-Arg-Gly-His (and their respective Lys analogues) targeted A/T-rich regions; however, the L-isomers consistently modified a sub-set of available nucleotides within a given minor groove site while the D-isomers differed in both their sites of preference and ability to target individual nucleotides within some sites. In comparison, Ni(II)•L-Pro-Gly-His and Ni(II)•D-Pro-Gly-His were unable to exhibit a similar diastereoselectivity. Simulations of the above systems, along with Ni(II)•Gly-Gly-His, indicated that the stereochemistry of the amino-terminal amino acid produces either an isohelical metallopeptide that associates stably at individual DNA sites (L-Arg or L-Lys) or, with D-Arg and D-Lys, a non-complementary metallopeptide structure that cannot fully employ its side chain nor amino-terminal amine as a positional stabilizing moiety. In contrast, amino-terminal Pro-containing metallopeptides of either stereochemistry, lacking an extended side chain directed toward the minor groove, did not exhibit a similar diastereoselectivity. While the identity and stereochemistry of amino acids located in the amino-terminal peptide position influenced DNA cleavage, metallopeptide diastereoisomers containing L- and D-Arg (or Lys) within the second peptide position did not exhibit diastereoselective DNA cleavage patterns; simulations indicated that a positively-charged amino acid in this location alters the interaction of the metallopeptide equatorial plane and the minor groove leading to an interaction similar to Ni(II)•Gly-Gly-His. PMID:16522100

Nest-site selection analysis of hooded crane (Grus monacha) in Northeastern China based on a multivariate ensemble model.

PubMed

Jiao, Shengwu; Guo, Yumin; Huettmann, Falk; Lei, Guangchun

2014-07-01

Avian nest-site selection is an important research and management subject. The hooded crane (Grus monacha) is a vulnerable (VU) species according to the IUCN Red List. Here, we present the first long-term Chinese legacy nest data for this species (1993-2010) with publicly available metadata. Further, we provide the first study that reports findings on multivariate nest habitat preference using such long-term field data for this species. Our work was carried out in Northeastern China, where we found and measured 24 nests and 81 randomly selected control plots and their environmental parameters in a vast landscape. We used machine learning (stochastic boosted regression trees) to quantify nest selection. Our analysis further included varclust (R Hmisc) and (TreenNet) to address statistical correlations and two-way interactions. We found that from an initial list of 14 measured field variables, water area (+), water depth (+) and shrub coverage (-) were the main explanatory variables that contributed to hooded crane nest-site selection. Agricultural sites played a smaller role in the selection of these nests. Our results are important for the conservation management of cranes all over East Asia and constitute a defensible and quantitative basis for predictive models.

Rationality in collective decision-making by ant colonies.

PubMed

Edwards, Susan C; Pratt, Stephen C

2009-10-22

Economic models of animal behaviour assume that decision-makers are rational, meaning that they assess options according to intrinsic fitness value and not by comparison with available alternatives. This expectation is frequently violated, but the significance of irrational behaviour remains controversial. One possibility is that irrationality arises from cognitive constraints that necessitate short cuts like comparative evaluation. If so, the study of whether and when irrationality occurs can illuminate cognitive mechanisms. We applied this logic in a novel setting: the collective decisions of insect societies. We tested for irrationality in colonies of Temnothorax ants choosing between two nest sites that varied in multiple attributes, such that neither site was clearly superior. In similar situations, individual animals show irrational changes in preference when a third relatively unattractive option is introduced. In contrast, we found no such effect in colonies. We suggest that immunity to irrationality in this case may result from the ants' decentralized decision mechanism. A colony's choice does not depend on site comparison by individuals, but instead self-organizes from the interactions of multiple ants, most of which are aware of only a single site. This strategy may filter out comparative effects, preventing systematic errors that would otherwise arise from the cognitive limitations of individuals.

A Comparative Approach for Ranking Contaminated Sites Based on the Risk Assessment Paradigm Using Fuzzy PROMETHEE

NASA Astrophysics Data System (ADS)

Zhang, Kejiang; Kluck, Cheryl; Achari, Gopal

2009-11-01

A ranking system for contaminated sites based on comparative risk methodology using fuzzy Preference Ranking Organization METHod for Enrichment Evaluation (PROMETHEE) was developed in this article. It combines the concepts of fuzzy sets to represent uncertain site information with the PROMETHEE, a subgroup of Multi-Criteria Decision Making (MCDM) methods. Criteria are identified based on a combination of the attributes (toxicity, exposure, and receptors) associated with the potential human health and ecological risks posed by contaminated sites, chemical properties, site geology and hydrogeology and contaminant transport phenomena. Original site data are directly used avoiding the subjective assignment of scores to site attributes. When the input data are numeric and crisp the PROMETHEE method can be used. The Fuzzy PROMETHEE method is preferred when substantial uncertainties and subjectivities exist in site information. The PROMETHEE and fuzzy PROMETHEE methods are both used in this research to compare the sites. The case study shows that this methodology provides reasonable results.

A comparative approach for ranking contaminated sites based on the risk assessment paradigm using fuzzy PROMETHEE.

PubMed

Zhang, Kejiang; Kluck, Cheryl; Achari, Gopal

2009-11-01

A ranking system for contaminated sites based on comparative risk methodology using fuzzy Preference Ranking Organization METHod for Enrichment Evaluation (PROMETHEE) was developed in this article. It combines the concepts of fuzzy sets to represent uncertain site information with the PROMETHEE, a subgroup of Multi-Criteria Decision Making (MCDM) methods. Criteria are identified based on a combination of the attributes (toxicity, exposure, and receptors) associated with the potential human health and ecological risks posed by contaminated sites, chemical properties, site geology and hydrogeology and contaminant transport phenomena. Original site data are directly used avoiding the subjective assignment of scores to site attributes. When the input data are numeric and crisp the PROMETHEE method can be used. The Fuzzy PROMETHEE method is preferred when substantial uncertainties and subjectivities exist in site information. The PROMETHEE and fuzzy PROMETHEE methods are both used in this research to compare the sites. The case study shows that this methodology provides reasonable results.

Site Evaluation for Hardwoods

Treesearch

John K. Francis

1985-01-01

Foresters evaluate sites for an indication of potential growth and yield, for an ecological descriptor, and to correctly match the hardwood species to be planted with sites suitable for them. Site indexes measured directly from trees on the site are the preferable means of quantifying site. Because this method is not always possible, other means based on soil and...

The mating behavior of Iguana iguana

USGS Publications Warehouse

Rodda, G.H.

1992-01-01

Over a 19 month period I observed the social behaviors of individually recognized green iguanas, Iguana iguana, at three sites in the llanos of Venezuela. The behavior of iguanas outside the mating season differed from that seen during the mating season in three major ways: (1) during normal waking hours outside the breeding season, adult iguanas spent the majority of time immobile, apparently resting; (2) their interactions involved fewer high intensity displays; and (3) their day to day movements were often nomadic. During the mating season, one site was watched continuously during daylight hours (iguanas sleep throughout the night), allowing a complete count of all copulation attempts (N = 250) and territorial interactions. At all sites, dominant males controlled access to small mating territories. Within the territories there did not appear to be any resources needed by females or their offspring. Thus, females could choose mates directly on the basis of male phenotype. Females aggregated in the mating territories of the largest males and mated preferentially with them. Territorial males copulated only once per day, although on several occasions more than one resident female was receptive on the same day. A few small nonterritorial males exhibited pseudofemale behavior (i.e., they abstained from sexual competition), but most nonterritorial males stayed on the periphery of mating territories and attempted to force copulations on unguarded females (peripheral male behavior). Uncooperative females were mounted by as many as three males simultaneously. Females resisted 95% of the 200 observed mating attempts by peripheral males, but only 56% of the attempts by territorial males (N = 43). The selectivity of the females probably increased the genetic representation of the territorial males in the next generation. During the mating season females maintained a dominance hierarchy among themselves. Low ranked females tended to be excluded from preferred mating territories. In this system, both sexes may be subjected to sexual selection. I hypothesize that the ecological factors responsible for the unusual mating system are related to the lack of defendable resources, the iguana's folivory, and the high density of iguanas present in preferred mating areas.

Ferroelectric capacitor with reduced imprint

DOEpatents

Evans, Jr., Joseph T.; Warren, William L.; Tuttle, Bruce A.; Dimos, Duane B.; Pike, Gordon E.

1997-01-01

An improved ferroelectric capacitor exhibiting reduced imprint effects in comparison to prior art capacitors. A capacitor according to the present invention includes top and bottom electrodes and a ferroelectric layer sandwiched between the top and bottom electrodes, the ferroelectric layer comprising a perovskite structure of the chemical composition ABO.sub.3 wherein the B-site comprises first and second elements and a dopant element that has an oxidation state greater than +4. The concentration of the dopant is sufficient to reduce shifts in the coercive voltage of the capacitor with time. In the preferred embodiment of the present invention, the ferroelectric element comprises Pb in the A-site, and the first and second elements are Zr and Ti, respectively. The preferred dopant is chosen from the group consisting of Niobium, Tantalum, and Tungsten. In the preferred embodiment of the present invention, the dopant occupies between 1 and 8% of the B-sites.

Inferring coarse-grain histone-DNA interaction potentials from high-resolution structures of the nucleosome

NASA Astrophysics Data System (ADS)

Meyer, Sam; Everaers, Ralf

2015-02-01

The histone-DNA interaction in the nucleosome is a fundamental mechanism of genomic compaction and regulation, which remains largely unknown despite increasing structural knowledge of the complex. In this paper, we propose a framework for the extraction of a nanoscale histone-DNA force-field from a collection of high-resolution structures, which may be adapted to a larger class of protein-DNA complexes. We applied the procedure to a large crystallographic database extended by snapshots from molecular dynamics simulations. The comparison of the structural models first shows that, at histone-DNA contact sites, the DNA base-pairs are shifted outwards locally, consistent with locally repulsive forces exerted by the histones. The second step shows that the various force profiles of the structures under analysis derive locally from a unique, sequence-independent, quadratic repulsive force-field, while the sequence preferences are entirely due to internal DNA mechanics. We have thus obtained the first knowledge-derived nanoscale interaction potential for histone-DNA in the nucleosome. The conformations obtained by relaxation of nucleosomal DNA with high-affinity sequences in this potential accurately reproduce the experimental values of binding preferences. Finally we address the more generic binding mechanisms relevant to the 80% genomic sequences incorporated in nucleosomes, by computing the conformation of nucleosomal DNA with sequence-averaged properties. This conformation differs from those found in crystals, and the analysis suggests that repulsive histone forces are related to local stretch tension in nucleosomal DNA, mostly between adjacent contact points. This tension could play a role in the stability of the complex.

Interaction of saponin 1688 with phase separated lipid bilayers.

PubMed

Chen, Maohui; Balhara, Vinod; Jaimes Castillo, Ana Maria; Balsevich, John; Johnston, Linda J

2017-07-01

Saponins are a diverse family of naturally occurring plant triterpene or steroid glycosides that have a wide range of biological activities. They have been shown to permeabilize membranes and in some cases membrane disruption has been hypothesized to involve saponin/cholesterol complexes. We have examined the interaction of steroidal saponin 1688-1 with lipid membranes that contain cholesterol and have a mixture of liquid-ordered (L o ) and liquid-disordered (L d ) phases as a model for lipid rafts in cellular membranes. A combination of atomic force microscopy (AFM) and fluorescence was used to probe the effect of saponin on the bilayer. The results demonstrate that saponin forms defects in the membrane and also leads to formation of small aggregates on the membrane surface. Although most of the membrane damage occurs in the liquid-disordered phase, fluorescence results demonstrate that saponin localizes in both ordered and disordered membrane phases, with a modest preference for the disordered regions. Similar effects are observed for both direct incorporation of saponin in the lipid mixture used to make vesicles/bilayers and for incubation of saponin with preformed bilayers. The results suggest that the initial sites of interaction are at the interface between the domains and surrounding disordered phase. The preference for saponin localization in the disordered phase may reflect the ease of penetration of saponin into a less ordered membrane, rather than the actual cholesterol concentration in the membrane. Dye leakage assays indicate that a high concentration of saponin is required for membrane permeabilization consistent with the supported lipid bilayer experiments. Crown Copyright © 2017. Published by Elsevier B.V. All rights reserved.

Butterfly Density and Behaviour in Uncut Hay Meadow Strips: Behavioural Ecological Consequences of an Agri-Environmental Scheme.

PubMed

Lebeau, Julie; Wesselingh, Renate A; Van Dyck, Hans

2015-01-01

Sparing zones from mowing has been proposed, and applied, to improve local conditions for survival and reproduction of insects in hay meadows. However, little is known about the efficiency of refuge zones and the consequences for local populations. We studied population densities of butterflies before and after mowing in the refuge zone of 15 meadows in 2009 and 2011. We also studied the behaviour of the meadow brown (Maniola jurtina) comparing nectar use, interactions and flights in the refuge zone before and after mowing. Densities of grassland butterflies in this zone doubled on average after mowing. The density of females of M. jurtina increased on average fourfold, while males showed a more modest increase. In line with the idea of increased scramble competition in the refuge zone after mowing, M. jurtina increased the time spent on nectar feeding, the preferred nectar source was visited more frequently, and females made more use of non-preferred nectar sources. Maniola jurtina did not interact more with conspecifics after mowing, but interactions lasted longer. Flight tracks did not change in linearity, but were faster and shorter after mowing. After mowing, only a part of the local grassland butterflies moved to the uncut refuge zone. The resulting concentration effect alters the time allocated to different activities, nectar use and movements. These aspects have been largely ignored for agri-environmental schemes and grassland management in nature reserves and raise questions about optimal quantities and quality of uncut refuge sites for efficient conservation of grassland arthropods in agricultural landscapes.

Butterfly Density and Behaviour in Uncut Hay Meadow Strips: Behavioural Ecological Consequences of an Agri-Environmental Scheme

PubMed Central

Lebeau, Julie; Wesselingh, Renate A.; Van Dyck, Hans

2015-01-01

Sparing zones from mowing has been proposed, and applied, to improve local conditions for survival and reproduction of insects in hay meadows. However, little is known about the efficiency of refuge zones and the consequences for local populations. We studied population densities of butterflies before and after mowing in the refuge zone of 15 meadows in 2009 and 2011. We also studied the behaviour of the meadow brown (Maniola jurtina) comparing nectar use, interactions and flights in the refuge zone before and after mowing. Densities of grassland butterflies in this zone doubled on average after mowing. The density of females of M. jurtina increased on average fourfold, while males showed a more modest increase. In line with the idea of increased scramble competition in the refuge zone after mowing, M. jurtina increased the time spent on nectar feeding, the preferred nectar source was visited more frequently, and females made more use of non-preferred nectar sources. Maniola jurtina did not interact more with conspecifics after mowing, but interactions lasted longer. Flight tracks did not change in linearity, but were faster and shorter after mowing. After mowing, only a part of the local grassland butterflies moved to the uncut refuge zone. The resulting concentration effect alters the time allocated to different activities, nectar use and movements. These aspects have been largely ignored for agri-environmental schemes and grassland management in nature reserves and raise questions about optimal quantities and quality of uncut refuge sites for efficient conservation of grassland arthropods in agricultural landscapes. PMID:26284618

Point-of-Care Knowledge-Based Resource Needs of Clinicians: A Survey from a Large Academic Medical Center.

PubMed

Ellsworth, M A; Homan, J M; Cimino, J J; Peters, S G; Pickering, B W; Herasevich, V

2015-01-01

To better understand the literature searching preferences of clinical providers we conducted an institution-wide survey assessing the most preferred knowledge searching techniques. A survey regarding literature searching preferences was sent to 1862 unique clinical providers throughout Mayo Clinic. The survey consisted of 25 items asking respondents to select which clinical scenarios most often prompt literature searches as well as identify their most preferred knowledge resources. A total of 450 completed surveys were returned and analyzed (24% response rate). 48% of respondents perform literature searches for more than half of their patient interactions with 91% of all searches occurring either before or within 3 hours of the patient interaction. When a search is performed 57% of respondents prefer synthesized information sources as compared to only 13% who prefer original research. 82% of knowledge searches are performed on a workstation or office computer while just 10% occur on a mobile device or at home. Providers in our survey demonstrate a need to answer clinical questions on a regular basis, especially in the diagnosis and therapy domains. Responses suggest that most of these searches occur using synthesized knowledge sources in the patient care setting within a very short time from the patient interaction.

Stability of surface and subsurface hydrogen on and in Au/Ni near-surface alloys

DOE PAGES

Celik, Fuat E.; Mavrikakis, Manos

2015-01-12

Periodic, self-consistent DFT-GGA (PW91) calculations were used to study the interaction of hydrogen atoms with the (111) surfaces of substitutional near-surface alloys (NSAs) of Au and Ni with different surface layer compositions and different arrangements of Au atoms in the surface layer. The effect of hydrogen adsorption on the surface and in the first and second subsurface layers of the NSAs was studied. Increasing the Au content in the surface layer weakens hydrogen binding on the surface, but strengthens subsurface binding, suggesting that the distribution of surface and subsurface hydrogen will be different than that on pure Ni(111). While themore » metal composition of the surface layer has an effect on the binding energy of hydrogen on NSA surfaces, the local composition of the binding site has a stronger effect. For example, fcc hollow sites consisting of three Ni atoms bind H nearly as strongly as on Ni(111), and fcc sites consisting of three Au atoms bind H nearly as weakly as on Au(111). Sites with one or two Au atoms show intermediate binding energies. The preference of hydrogen for three-fold Ni hollow sites alters the relative stabilities of different surface metal atom arrangements, and may provide a driving force for adsorbate-induced surface rearrangement.« less

Stability of Surface and Subsurface Hydrogen on and in Au/Ni Near-Surface Alloys

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

Celik, Fuat E.; Mavrikakis, Manos

2015-10-01

Periodic, self-consistent DFT-GGA (PW91) calculations were used to study the interaction of hydrogen atoms with the (111) surfaces of substitutional near-surface alloys (NSAs) of Au and Ni with different surface layer compositions and different arrangements of Au atoms in the surface layer. The effect of hydrogen adsorption on the surface and in the first and second subsurface layers of the NSAs was studied. Increasing the Au content in the surface layer weakens hydrogen binding on the surface, but strengthens subsurface binding, suggesting that the distribution of surface and subsurface hydrogen will be different than that on pure Ni(111). While themore » metal composition of the surface layer has an effect on the binding energy of hydrogen on NSA surfaces, the local composition of the binding site has a stronger effect. For example, fcc hollow sites consisting of three Ni atoms bind H nearly as strongly as on Ni(111), and fcc sites consisting of three Au atoms bind H nearly as weakly as on Au(111). Sites with one or two Au atoms show intermediate binding energies. The preference of hydrogen for three-fold Ni hollow sites alters the relative stabilities of different surface metal atom arrangements, and may provide a driving force for adsorbate-induced surface rearrangement.« less

Stability of surface and subsurface hydrogen on and in Au/Ni near-surface alloys

NASA Astrophysics Data System (ADS)

Celik, Fuat E.; Mavrikakis, Manos

2015-10-01

Periodic, self-consistent DFT-GGA (PW91) calculations were used to study the interaction of hydrogen atoms with the (111) surfaces of substitutional near-surface alloys (NSAs) of Au and Ni with different surface layer compositions and different arrangements of Au atoms in the surface layer. The effect of hydrogen adsorption on the surface and in the first and second subsurface layers of the NSAs was studied. Increasing the Au content in the surface layer weakens hydrogen binding on the surface, but strengthens subsurface binding, suggesting that the distribution of surface and subsurface hydrogen will be different than that on pure Ni(111). While the metal composition of the surface layer has an effect on the binding energy of hydrogen on NSA surfaces, the local composition of the binding site has a stronger effect. For example, fcc hollow sites consisting of three Ni atoms bind H nearly as strongly as on Ni(111), and fcc sites consisting of three Au atoms bind H nearly as weakly as on Au(111). Sites with one or two Au atoms show intermediate binding energies. The preference of hydrogen for three-fold Ni hollow sites alters the relative stabilities of different surface metal atom arrangements, and may provide a driving force for adsorbate-induced surface rearrangement.

AFAL: a web service for profiling amino acids surrounding ligands in proteins

NASA Astrophysics Data System (ADS)

Arenas-Salinas, Mauricio; Ortega-Salazar, Samuel; Gonzales-Nilo, Fernando; Pohl, Ehmke; Holmes, David S.; Quatrini, Raquel

2014-11-01

With advancements in crystallographic technology and the increasing wealth of information populating structural databases, there is an increasing need for prediction tools based on spatial information that will support the characterization of proteins and protein-ligand interactions. Herein, a new web service is presented termed amino acid frequency around ligand (AFAL) for determining amino acids type and frequencies surrounding ligands within proteins deposited in the Protein Data Bank and for assessing the atoms and atom-ligand distances involved in each interaction (availability: http://structuralbio.utalca.cl/AFAL/index.html). AFAL allows the user to define a wide variety of filtering criteria (protein family, source organism, resolution, sequence redundancy and distance) in order to uncover trends and evolutionary differences in amino acid preferences that define interactions with particular ligands. Results obtained from AFAL provide valuable statistical information about amino acids that may be responsible for establishing particular ligand-protein interactions. The analysis will enable investigators to compare ligand-binding sites of different proteins and to uncover general as well as specific interaction patterns from existing data. Such patterns can be used subsequently to predict ligand binding in proteins that currently have no structural information and to refine the interpretation of existing protein models. The application of AFAL is illustrated by the analysis of proteins interacting with adenosine-5'-triphosphate.

AFAL: a web service for profiling amino acids surrounding ligands in proteins.

PubMed

Arenas-Salinas, Mauricio; Ortega-Salazar, Samuel; Gonzales-Nilo, Fernando; Pohl, Ehmke; Holmes, David S; Quatrini, Raquel

2014-11-01

With advancements in crystallographic technology and the increasing wealth of information populating structural databases, there is an increasing need for prediction tools based on spatial information that will support the characterization of proteins and protein-ligand interactions. Herein, a new web service is presented termed amino acid frequency around ligand (AFAL) for determining amino acids type and frequencies surrounding ligands within proteins deposited in the Protein Data Bank and for assessing the atoms and atom-ligand distances involved in each interaction (availability: http://structuralbio.utalca.cl/AFAL/index.html ). AFAL allows the user to define a wide variety of filtering criteria (protein family, source organism, resolution, sequence redundancy and distance) in order to uncover trends and evolutionary differences in amino acid preferences that define interactions with particular ligands. Results obtained from AFAL provide valuable statistical information about amino acids that may be responsible for establishing particular ligand-protein interactions. The analysis will enable investigators to compare ligand-binding sites of different proteins and to uncover general as well as specific interaction patterns from existing data. Such patterns can be used subsequently to predict ligand binding in proteins that currently have no structural information and to refine the interpretation of existing protein models. The application of AFAL is illustrated by the analysis of proteins interacting with adenosine-5'-triphosphate.

Controlling Second Harmonic Efficiency of Laser Beam Interactions

NASA Technical Reports Server (NTRS)

Barnes, Norman P. (Inventor); Walsh, Brian M. (Inventor); Reichle, Donald J. (Inventor)

2011-01-01

A method is provided for controlling second harmonic efficiency of laser beam interactions. A laser system generates two laser beams (e.g., a laser beam with two polarizations) for incidence on a nonlinear crystal having a preferred direction of propagation. Prior to incidence on the crystal, the beams are optically processed based on the crystal's beam separation characteristics to thereby control a position in the crystal along the preferred direction of propagation at which the beams interact.

Towards a molecular interpretation of astringency: synthesis, 3D structure, colloidal state, and human saliva protein recognition of procyanidins.

PubMed

Cala, Olivier; Fabre, Sandy; Pinaud, Noël; Dufourc, Erick J; Fouquet, Eric; Laguerre, Michel; Pianet, Isabelle

2011-07-01

Astringency is a sensation in the mouth used in judging the quality of red wine. The rough, dry, and puckering sensation called astringency is the result of an interaction between tannins and saliva proteins, mainly proline-rich proteins (PRP), which leads to the formation and precipitation of a complex. A dry and rough sensation is then perceived in the mouth. To get an insight into astringency at the molecular level we investigated: (i) An efficient and iterative method for 4-8 procyanidin synthesis, which gives rise to all possible 4-8 procyanidins up to the tetramer with total control of degree of oligomerization and stereochemistry. (ii) The 3D-structural preferences, which take into account their internal movements, using 2D NMR and molecular modeling. (iii) The self-association process in water or hydroalcoholic solutions using diffusion NMR spectroscopy that gives the active proportion of tannins able to fix proteins. (iv) A comprehensive description of the PRP-procyanidin complex formation to get information about stoichiometry, binding site localization, and affinity constants for different procyanidins. The data collected suggest that the interactions are controlled by both procyanidin conformational and colloidal state preferences. All these results provide new insights into the molecular interpretation of tannin astringency. © Georg Thieme Verlag KG Stuttgart · New York.

Attentional Preference and Experience: II. An Exploratory Longitudinal Study of the Effects of Visual Familiarity and Responsiveness.

ERIC Educational Resources Information Center

Uzgiris, Ina C.; Hunt, J. McV.

The human infant is now considered capable of active informational interaction with the environment. This study tested certain hypotheses concerning the nature of that interaction. These hypotheses, developed partly from Piaget's work, are (1) that repeated visual encounters with a stimulus pattern leads first to attentional preference for that…

Interaction and Performance within Cooperative Groups: Effects on Nonhandicapped Students' Attitudes toward Their Mildly Mentally Retarded Peers.

ERIC Educational Resources Information Center

Acton, Heather M.; Zarbatany, Lynne

1988-01-01

Preferences of 40 nonretarded children, aged 7-12, for 40 mildly mentally retarded schoolmates were assessed before and after participating in a cooperative game together. Participation improved nonretarded children's preferences for and attitudes toward their retarded peers, regardless of the level of interaction permitted or the performance…

Capsaicin Interaction with TRPV1 Channels in a Lipid Bilayer: Molecular Dynamics Simulation

PubMed Central

Hanson, Sonya M.; Newstead, Simon; Swartz, Kenton J.; Sansom, Mark S.P.

2015-01-01

Transient receptor potential vanilloid subtype 1 (TRPV1) is a heat-sensitive ion channel also involved in pain sensation, and is the receptor for capsaicin, the active ingredient of hot chili peppers. The recent structures of TRPV1 revealed putative ligand density within the S1 to S4 voltage-sensor-like domain of the protein. However, questions remain regarding the dynamic role of the lipid bilayer in ligand binding to TRPV1. Molecular dynamics simulations were used to explore behavior of capsaicin in a 1-palmitoyl-2-oleoyl phosphatidylcholine bilayer and with the target S1–S4 transmembrane helices of TRPV1. Equilibrium simulations reveal a preferred interfacial localization for capsaicin. We also observed a capsaicin molecule flipping from the extracellular to the intracellular leaflet, and subsequently able to access the intracellular TRPV1 binding site. Calculation of the potential of mean force (i.e., free energy profile) of capsaicin along the bilayer normal confirms that it prefers an interfacial localization. The free energy profile indicates that there is a nontrivial but surmountable barrier to the flipping of capsaicin between opposing leaflets of the bilayer. Molecular dynamics of the S1–S4 transmembrane helices of the TRPV1 in a lipid bilayer confirm that Y511, known to be crucial to capsaicin binding, has a distribution along the bilayer normal similar to that of the aromatic group of capsaicin. Simulations were conducted of the TRPV1 S1–S4 transmembrane helices in the presence of capsaicin placed in the aqueous phase, in the lipid, or docked to the protein. No stable interaction between ligand and protein was seen for simulations initiated with capsaicin in the bilayer. However, interactions were seen between TRPV1 and capsaicin starting from the cytosolic aqueous phase, and capsaicin remained stable in the majority of simulations from the docked pose. We discuss the significance of capsaicin flipping from the extracellular to the intracellular leaflet and mechanisms of binding site access by capsaicin. PMID:25809255

Preferential hydrophobic interactions are responsible for a preference of D-amino acids in the aminoacylation of 5'-AMP with hydrophobic amino acids

NASA Technical Reports Server (NTRS)

Lacey, J. C. Jr; Wickramasinghe, N. S.; Sabatini, R. S.

1992-01-01

We have studied the chemistry of aminoacyl AMP to model reactions at the 3' terminus of aminoacyl tRNA for the purpose of understanding the origin of protein synthesis. The present studies relate to the D, L preference in the esterification of 5'-AMP. All N-acetyl amino acids we studied showed faster reaction of the D-isomer, with a generally decreasing preference for D-isomer as the hydrophobicity of the amino acid decreased. The beta-branched amino acids, Ile and Val, showed an extreme preference for D-isomer. Ac-Leu, the gamma-branched amino acid, showed a slightly low D/L ratio relative to its hydrophobicity. The molecular basis for these preferences for D-isomer is understandable in the light of our previous studies and seems to be due to preferential hydrophobic interaction of the D-isomer with adenine. The preference for hydrophobic D-amino acids can be decreased by addition of an organic solvent to the reaction medium. Conversely, peptidylation with Ac-PhePhe shows a preference for the LL isomer over the DD isomer.

The Effects of Social Anxiety and Online Privacy Concern on Individual Differences in Internet-Based Interaction Anxiety and Communication Preferences.

PubMed

Shaughnessy, Krystelle; Rocheleau, Jessica N; Kamalou, Somayyeh; Moscovitch, David A

2017-04-01

Social anxiety (SA) and online privacy concerns (OPCs) are conceptually distinct fears, but both may be activated by Internet-based social contexts. Whereas SA is focused on being the object of interpersonal evaluation, OPC is focused on preventing others from gaining unauthorized access to private personal information. No research to date has investigated how SA and OPCs may uniquely or interactively predict individual differences in online interaction anxiety or attitudes and preferences about online communication. Participants (N = 374) completed the Social Phobia Inventory and measures of OPCs, online interaction anxiety, and attitudes related to online communication. The results revealed that SA and OPCs were not correlated with one another; however, they each uniquely predicted significant variance in particular outcomes, with no interactive effects. Findings help to illuminate the ways in which online communication preferences may be differentially shaped by people's levels of SA and OPCs, respectively. Theoretical implications and applications are discussed.

Analysis of the habitat of Henslow's sparrows and Grasshopper sparrows compared to random grassland areas

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

Maier, Kristen; Walton, Rod; Kasper, Peter

2005-01-01

Henslow's Sparrows are endangered prairie birds, and Grasshopper Sparrows are considered rare prairie birds. Both of these birds were abundant in Illinois, but their populations have been declining due to loss of the grasslands. This begins an ongoing study of the birds habitat so Fermilab can develop a land management plan for the Henslow's and Grasshoppers. The Henslow's were found at ten sites and Grasshoppers at eight sites. Once the birds were located, the vegetation at their sites was studied. Measurements of the maximum plant height, average plant height, and duff height were taken and estimates of the percent ofmore » grass, forbs, duff, and bare ground were recorded for each square meter studied. The same measurements were taken at ten random grassland sites on Fermilab property. Several t-tests were performed on the data, and it was found that both Henslow's Sparrows and Grasshopper Sparrows preferred areas with a larger percentage of grass than random areas. Henslow's also preferred areas with less bare ground than random areas, while Grasshoppers preferred areas with more bare ground than random areas. In addition, Grasshopper Sparrows preferred a lower percentage of forbs than was found in random areas and a shorter average plant height than the random locations. Two-sample variance tests suggested significantly less variance for both Henslow's Sparrows and Grasshopper Sparrows for maximum plant height in comparison to the random sites. For both birds, the test suggested a significant difference in the variance of the percentage of bare ground compared to random sites, but only the Grasshopper Sparrow showed significance in the variation in the percentage of forbs.« less

A deep learning framework for modeling structural features of RNA-binding protein targets

PubMed Central

Zhang, Sai; Zhou, Jingtian; Hu, Hailin; Gong, Haipeng; Chen, Ligong; Cheng, Chao; Zeng, Jianyang

2016-01-01

RNA-binding proteins (RBPs) play important roles in the post-transcriptional control of RNAs. Identifying RBP binding sites and characterizing RBP binding preferences are key steps toward understanding the basic mechanisms of the post-transcriptional gene regulation. Though numerous computational methods have been developed for modeling RBP binding preferences, discovering a complete structural representation of the RBP targets by integrating their available structural features in all three dimensions is still a challenging task. In this paper, we develop a general and flexible deep learning framework for modeling structural binding preferences and predicting binding sites of RBPs, which takes (predicted) RNA tertiary structural information into account for the first time. Our framework constructs a unified representation that characterizes the structural specificities of RBP targets in all three dimensions, which can be further used to predict novel candidate binding sites and discover potential binding motifs. Through testing on the real CLIP-seq datasets, we have demonstrated that our deep learning framework can automatically extract effective hidden structural features from the encoded raw sequence and structural profiles, and predict accurate RBP binding sites. In addition, we have conducted the first study to show that integrating the additional RNA tertiary structural features can improve the model performance in predicting RBP binding sites, especially for the polypyrimidine tract-binding protein (PTB), which also provides a new evidence to support the view that RBPs may own specific tertiary structural binding preferences. In particular, the tests on the internal ribosome entry site (IRES) segments yield satisfiable results with experimental support from the literature and further demonstrate the necessity of incorporating RNA tertiary structural information into the prediction model. The source code of our approach can be found in https://github.com/thucombio/deepnet-rbp. PMID:26467480

Using multi-scale distribution and movement effects along a montane highway to identify optimal crossing locations for a large-bodied mammal community

PubMed Central

Römer, Heinrich; Germain, Ryan R.

2013-01-01

Roads are a major cause of habitat fragmentation that can negatively affect many mammal populations. Mitigation measures such as crossing structures are a proposed method to reduce the negative effects of roads on wildlife, but the best methods for determining where such structures should be implemented, and how their effects might differ between species in mammal communities is largely unknown. We investigated the effects of a major highway through south-eastern British Columbia, Canada on several mammal species to determine how the highway may act as a barrier to animal movement, and how species may differ in their crossing-area preferences. We collected track data of eight mammal species across two winters, along both the highway and pre-marked transects, and used a multi-scale modeling approach to determine the scale at which habitat characteristics best predicted preferred crossing sites for each species. We found evidence for a severe barrier effect on all investigated species. Freely-available remotely-sensed habitat landscape data were better than more costly, manually-digitized microhabitat maps in supporting models that identified preferred crossing sites; however, models using both types of data were better yet. Further, in 6 of 8 cases models which incorporated multiple spatial scales were better at predicting preferred crossing sites than models utilizing any single scale. While each species differed in terms of the landscape variables associated with preferred/avoided crossing sites, we used a multi-model inference approach to identify locations along the highway where crossing structures may benefit all of the species considered. By specifically incorporating both highway and off-highway data and predictions we were able to show that landscape context plays an important role for maximizing mitigation measurement efficiency. Our results further highlight the need for mitigation measures along major highways to improve connectivity between mammal populations, and illustrate how multi-scale data can be used to identify preferred crossing sites for different species within a mammal community. PMID:24244912

Visitor Preferences for Visual Changes in Bark Beetle-Impacted Forest Recreation Settings in the United States and Germany

NASA Astrophysics Data System (ADS)

Arnberger, Arne; Ebenberger, Martin; Schneider, Ingrid E.; Cottrell, Stuart; Schlueter, Alexander C.; von Ruschkowski, Eick; Venette, Robert C.; Snyder, Stephanie A.; Gobster, Paul H.

2018-02-01

Extensive outbreaks of tree-killing insects are increasing across forests in Europe and North America due to climate change and other factors. Yet, little recent research examines visitor response to visual changes in conifer forest recreation settings resulting from forest insect infestations, how visitors weigh trade-offs between physical and social forest environment factors, or how visitor preferences might differ by nationality. This study explored forest visitor preferences with a discrete choice experiment that photographically simulated conifer forest stands with varying levels of bark beetle outbreaks, forest and visitor management practices, and visitor use levels and compositions. On-site surveys were conducted with visitors to State Forest State Park in Colorado ( n = 200), Lake Bemidji State Park in Minnesota ( n = 228), and Harz National Park in Germany ( n = 208). Results revealed that the condition of the immediate forest surrounding was the most important variable influencing visitors' landscape preferences. Visitors preferred healthy mature forest stands and disliked forests with substantial dead wood. The number of visitors was the most important social factor influencing visitor landscape preferences. Differences in the influence of physical and social factors on visual preferences existed between study sites. Findings suggest that both visual forest conditions and visitor use management are important concerns in addressing landscape preferences for beetle-impacted forest recreation areas.

Influence of Dietary Experience on the Induction of Preference of Adult Moths and Larvae for a New Olfactory Cue

PubMed Central

Petit, Christophe; Le Ru, Bruno; Dupas, Stéphane; Frérot, Brigitte; Ahuya, Peter; Kaiser-Arnauld, Laure; Harry, Myriam; Calatayud, Paul-André

2015-01-01

In Lepidoptera, host plant selection is first conditioned by oviposition site preference of adult females followed by feeding site preference of larvae. Dietary experience to plant volatile cues can induce larval and adult host plant preference. We investigated how the parent’s and self-experience induce host preference in adult females and larvae of three lepidopteran stem borer species with different host plant ranges, namely the polyphagous Sesamia nonagrioides, the oligophagous Busseola fusca and the monophagous Busseola nairobica, and whether this induction can be linked to a neurophysiological phenotypic plasticity. The three species were conditioned to artificial diet enriched with vanillin from the neonate larvae to the adult stage during two generations. Thereafter, two-choice tests on both larvae and adults using a Y-tube olfactometer and electrophysiological (electroantennography [EAG] recordings) experiments on adults were carried out. In the polyphagous species, the induction of preference for a new olfactory cue (vanillin) by females and 3rd instar larvae was determined by parents’ and self-experiences, without any modification of the sensitivity of the females antennae. No preference induction was found in the oligophagous and monophagous species. Our results suggest that lepidopteran stem borers may acquire preferences for new olfactory cues from the larval to the adult stage as described by Hopkins’ host selection principle (HHSP), neo-Hopkins’ principle, and the concept of ‘chemical legacy.’ PMID:26288070

Visitor Preferences for Visual Changes in Bark Beetle-Impacted Forest Recreation Settings in the United States and Germany.

PubMed

Arnberger, Arne; Ebenberger, Martin; Schneider, Ingrid E; Cottrell, Stuart; Schlueter, Alexander C; von Ruschkowski, Eick; Venette, Robert C; Snyder, Stephanie A; Gobster, Paul H

2018-02-01

Extensive outbreaks of tree-killing insects are increasing across forests in Europe and North America due to climate change and other factors. Yet, little recent research examines visitor response to visual changes in conifer forest recreation settings resulting from forest insect infestations, how visitors weigh trade-offs between physical and social forest environment factors, or how visitor preferences might differ by nationality. This study explored forest visitor preferences with a discrete choice experiment that photographically simulated conifer forest stands with varying levels of bark beetle outbreaks, forest and visitor management practices, and visitor use levels and compositions. On-site surveys were conducted with visitors to State Forest State Park in Colorado (n = 200), Lake Bemidji State Park in Minnesota (n = 228), and Harz National Park in Germany (n = 208). Results revealed that the condition of the immediate forest surrounding was the most important variable influencing visitors' landscape preferences. Visitors preferred healthy mature forest stands and disliked forests with substantial dead wood. The number of visitors was the most important social factor influencing visitor landscape preferences. Differences in the influence of physical and social factors on visual preferences existed between study sites. Findings suggest that both visual forest conditions and visitor use management are important concerns in addressing landscape preferences for beetle-impacted forest recreation areas.

"Make Me Feel at Ease and at Home": Differential Care Preferences of Nursing Home Residents.

PubMed

Bangerter, Lauren R; Van Haitsma, Kimberly; Heid, Allison R; Abbott, Katherine

2016-08-01

Assessing and honoring older adults' preferences is a fundamental step in providing person-centered care in long-term care facilities. Researchers and practitioners have begun to develop measures to assess nursing home (NH) residents' everyday preferences. However, little is known about how residents interpret and conceptualize their preferences and what specific clinical response may be needed to balance health and safety concerns with preferences. We used content analysis to examine interview responses on a subset of eight open-ended items from the Preferences of Every-day Living Inventory for Nursing Home (PELI-NH) residents with 337 NH residents (mean age 81). We considered how residents self-define various preferences of care and the associated importance of these preferences. Residents identified preferences for interpersonal interactions (greetings, staff showing care, and staff showing respect), coping strategies, personal care (bathroom needs, setting up bedding), and healthcare discussions. Respondents highlighted specific qualities and characteristics about care interactions that are necessary to fully meeting their everyday preferences. Results contribute to an emergent body of research that utilizes patient preferences to achieve the goals of person-centered care. The complexity of these responses substantiates the use of qualitative inquiry to thoroughly assess and integrate NH resident preferences into the delivery of person-centered care. © The Author 2015. Published by Oxford University Press on behalf of The Gerontological Society of America. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Theoretical study of oxygen sorption and diffusion in the volume and on the surface of a γ-TiAl alloy

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

Bakulin, A. V., E-mail: bakulin@ispms.tsc.ru; Kulkova, S. E.; Hu, Q. M.

2015-02-15

The oxygen sorption on the low-index (001), (100), and (110) surfaces of a γ-TiAl alloy is studied by the pseudopotential method with the generalized gradient approximation for the exchange-correlation functional. The most preferred sites for oxygen sorption in the bulk and on the surface of the alloy are determined. The titanium-rich octahedral site is shown to be preferred for oxygen sorption in the bulk material. The effect of the oxygen concentration on the atomic and electronic structures of the stoichiometric TiAl(100) surface is studied. It is shown that, at the first stage of oxidation, oxygen prefers to form bonds withmore » titanium. The energy barriers for oxygen diffusion on the stoichiometric (100) surface and in the bulk of the material are calculated. The energy barriers are shown to depend substantially on the local environments of oxygen and to increase during diffusion from titanium-rich sites. The most possible mechanism of oxygen diffusion from the (100) surface to the bulk of the material is oxygen migration through tetrahedral sites.« less

Post-Hartree-Fock studies of the He/Mg(0001) interaction: Anti-corrugation, screening, and pairwise additivity

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

Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es; Fernández-Perea, Ricardo; Madzharova, Fani

2016-06-28

The adsorption of noble gases on metallic surfaces represents a paradigmatic case of van-der-Waals (vdW) interaction due to the role of screening effects on the corrugation of the interaction potential [J. L. F. Da Silva et al., Phys. Rev. Lett. 90, 066104 (2003)]. The extremely small adsorption energy of He atoms on the Mg(0001) surface (below 3 meV) and the delocalized nature and mobility of the surface electrons make the He/Mg(0001) system particularly challenging, even for state-of-the-art vdW-corrected density functional-based (vdW-DFT) approaches [M. P. de Lara-Castells et al., J. Chem. Phys. 143, 194701 (2015)]. In this work, we meet thismore » challenge by applying two different procedures. First, the dispersion-corrected second-order Möller-Plesset perturbation theory (MP2C) approach is adopted, using bare metal clusters of increasing size. Second, the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)] is applied at coupled cluster singles and doubles and perturbative triples level, using embedded cluster models of the metal surface. Both approaches provide clear evidences of the anti-corrugation of the interaction potential: the He atom prefers on-top sites, instead of the expected hollow sites. This is interpreted as a signature of the screening of the He atom by the metal for the on-top configuration. The strong screening in the metal is clearly reflected in the relative contribution of successively deeper surface layers to the main dispersion contribution. Aimed to assist future dynamical simulations, a pairwise potential model for the He/surface interaction as a sum of effective He–Mg pair potentials is also presented, as an improvement of the approximation using isolated He–Mg pairs.« less

Post-Hartree-Fock studies of the He/Mg(0001) interaction: Anti-corrugation, screening, and pairwise additivity

NASA Astrophysics Data System (ADS)

de Lara-Castells, María Pilar; Fernández-Perea, Ricardo; Madzharova, Fani; Voloshina, Elena

2016-06-01

The adsorption of noble gases on metallic surfaces represents a paradigmatic case of van-der-Waals (vdW) interaction due to the role of screening effects on the corrugation of the interaction potential [J. L. F. Da Silva et al., Phys. Rev. Lett. 90, 066104 (2003)]. The extremely small adsorption energy of He atoms on the Mg(0001) surface (below 3 meV) and the delocalized nature and mobility of the surface electrons make the He/Mg(0001) system particularly challenging, even for state-of-the-art vdW-corrected density functional-based (vdW-DFT) approaches [M. P. de Lara-Castells et al., J. Chem. Phys. 143, 194701 (2015)]. In this work, we meet this challenge by applying two different procedures. First, the dispersion-corrected second-order Möller-Plesset perturbation theory (MP2C) approach is adopted, using bare metal clusters of increasing size. Second, the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)] is applied at coupled cluster singles and doubles and perturbative triples level, using embedded cluster models of the metal surface. Both approaches provide clear evidences of the anti-corrugation of the interaction potential: the He atom prefers on-top sites, instead of the expected hollow sites. This is interpreted as a signature of the screening of the He atom by the metal for the on-top configuration. The strong screening in the metal is clearly reflected in the relative contribution of successively deeper surface layers to the main dispersion contribution. Aimed to assist future dynamical simulations, a pairwise potential model for the He/surface interaction as a sum of effective He-Mg pair potentials is also presented, as an improvement of the approximation using isolated He-Mg pairs.

Modeling organizational justice improvements in a pediatric health service : a discrete-choice conjoint experiment.

PubMed

Cunningham, Charles E; Kostrzewa, Linda; Rimas, Heather; Chen, Yvonne; Deal, Ken; Blatz, Susan; Bowman, Alida; Buchanan, Don H; Calvert, Randy; Jennings, Barbara

2013-01-01

Patients value health service teams that function effectively. Organizational justice is linked to the performance, health, and emotional adjustment of the members of these teams. We used a discrete-choice conjoint experiment to study the organizational justice improvement preferences of pediatric health service providers. Using themes from a focus group with 22 staff, we composed 14 four-level organizational justice improvement attributes. A sample of 652 staff (76 % return) completed 30 choice tasks, each presenting three hospitals defined by experimentally varying the attribute levels. Latent class analysis yielded three segments. Procedural justice attributes were more important to the Decision Sensitive segment, 50.6 % of the sample. They preferred to contribute to and understand how all decisions were made and expected management to act promptly on more staff suggestions. Interactional justice attributes were more important to the Conduct Sensitive segment (38.5 %). A universal code of respectful conduct, consequences encouraging respectful interaction, and management's response when staff disagreed with them were more important to this segment. Distributive justice attributes were more important to the Benefit Sensitive segment, 10.9 % of the sample. Simulations predicted that, while Decision Sensitive (74.9 %) participants preferred procedural justice improvements, Conduct (74.6 %) and Benefit Sensitive (50.3 %) participants preferred interactional justice improvements. Overall, 97.4 % of participants would prefer an approach combining procedural and interactional justice improvements. Efforts to create the health service environments that patients value need to be comprehensive enough to address the preferences of segments of staff who are sensitive to different dimensions of organizational justice.

Nucleus accumbens mu opioid receptors regulate context-specific social preferences in the juvenile rat.

PubMed

Smith, Caroline J W; Wilkins, Kevin B; Li, Sara; Tulimieri, Maxwell T; Veenema, Alexa H

2018-03-01

The μ opioid receptor (MOR) in the nucleus accumbens (NAc) is involved in assigning pleasurable, or hedonic value to rewarding stimuli. Importantly, the hedonic value of a given rewarding stimulus likely depends on an individual's current motivational state. Here, we examined the involvement of MORs in the motivation to interact with a novel or a familiar (cage mate) conspecific in juvenile rats. First, we demonstrated that the selective MOR antagonist CTAP administered into the NAc reduces social novelty preference of juvenile males, by decreasing the interaction time with the novel conspecific and increasing the interaction time with the cage mate. Next, we found that a 3-h separation period from the cage mate reduces social novelty preference in both juvenile males and females, which was primarily driven by an increase in interaction time with the cage mate. Last, we showed that MOR agonism (intracerebroventricularly or in the NAc) restored social novelty preference in juvenile males that did not show social novelty preference following social isolation. Taken together, these data support a model in which endogenous MOR activation in the NAc facilitates the relative hedonic value of novel over familiar social stimuli. Our results may implicate the MOR in neuropsychiatric disorders characterized by altered social motivation, such as major depression and autism spectrum disorder. Copyright © 2017 Elsevier Ltd. All rights reserved.

Animated molecular dynamics simulations of hydrated caesium-smectite interlayers

PubMed Central

Sutton, Rebecca; Sposito, Garrison

2002-01-01

Computer animation of center of mass coordinates obtained from 800 ps molecular dynamics simulations of Cs-smectite hydrates (1/3 and 2/3 water monolayers) provided information concerning the structure and dynamics of the interlayer region that could not be obtained through traditional simulation analysis methods. Cs+ formed inner sphere complexes with the mineral surface, and could be seen to jump from one attracting location near a layer charge site to the next, while water molecules were observed to migrate from the hydration shell of one ion to that of another. Neighboring ions maintained a partial hydration shell by sharing water molecules, such that a single water molecule hydrated two ions simultaneously for hundreds of picoseconds. Cs-montmorillonite hydrates featured the largest extent of this sharing interaction, because interlayer ions were able to inhabit positions near surface cavities as well as at their edges, close to oxygen triads. The greater positional freedom of Cs+ within the montmorillonite interlayer, a result of structural hydroxyl orientation and low tetrahedral charge, promoted the optimization of distances between cations and water molecules required for water sharing. Preference of Cs+ for locations near oxygen triads was observed within interlayer beidellite and hectorite. Water molecules also could be seen to interact directly with the mineral surface, entering its surface cavities to approach attracting charge sites and structural hydroxyls. With increasing water content, water molecules exhibited increased frequency and duration of both cavity habitation and water sharing interactions. Competition between Cs+ and water molecules for surface sites was evident. These important cooperative and competitive features of interlayer molecular behavior were uniquely revealed by animation of an otherwise highly complex simulation output.

Considerations in the use of biologic grafts and alloplastic implants in facial plastic and reconstructive surgery.

PubMed

Boyce, R G; Toriumi, D M

1992-01-01

Surgical changes in the contour of soft tissue and bone of the craniomaxillofacial structures may require use of a biologic graft or alloplastic implant. Autologous materials are preferred; however, the harvesting procedure, donor site, and its associated morbidity are the disadvantages of using autografts. There are numerous types of alloplastic implants and they all differ in how they interact with host tissues. Factors such as implant texture, ability to integrate with host tissues, and rate of resorption all influence the overall success of different implants. In this article, we discuss some considerations in the use of biologic grafts and alloplastic implants in facial plastic and reconstructive surgery.

A novel system for tracking social preference dynamics in mice reveals sex- and strain-specific characteristics.

PubMed

Netser, Shai; Haskal, Shani; Magalnik, Hen; Wagner, Shlomo

2017-01-01

Deciphering the biological mechanisms underlying social behavior in animal models requires standard behavioral paradigms that can be unbiasedly employed in an observer- and laboratory-independent manner. During the past decade, the three-chamber test has become such a standard paradigm used to evaluate social preference (sociability) and social novelty preference in mice. This test suffers from several caveats, including its reliance on spatial navigation skills and negligence of behavioral dynamics. Here, we present a novel experimental apparatus and an automated analysis system which offer an alternative to the three-chamber test while solving the aforementioned caveats. The custom-made apparatus is simple for production, and the analysis system is publically available as an open-source software, enabling its free use. We used this system to compare the dynamics of social behavior during the social preference and social novelty preference tests between male and female C57BL/6J mice. We found that in both tests, male mice keep their preference towards one of the stimuli for longer periods than females. We then employed our system to define several new parameters of social behavioral dynamics in mice and revealed that social preference behavior is segregated in time into two distinct phases. An early exploration phase, characterized by high rate of transitions between stimuli and short bouts of stimulus investigation, is followed by an interaction phase with low transition rate and prolonged interactions, mainly with the preferred stimulus. Finally, we compared the dynamics of social behavior between C57BL/6J and BTBR male mice, the latter of which are considered as asocial strain serving as a model for autism spectrum disorder. We found that BTBR mice ( n  = 8) showed a specific deficit in transition from the exploration phase to the interaction phase in the social preference test, suggesting a reduced tendency towards social interaction. We successfully employed our new experimental system to unravel previously unidentified sex- and strain-specific differences in the dynamics of social behavior in mice. Thus, the system presented here facilitates a more thorough and detailed analysis of social behavior in small rodent models, enabling a better comparison between strains and treatments.

Stereospecific suppression of active site mutants by methylphosphonate substituted substrates reveals the stereochemical course of site-specific DNA recombination

PubMed Central

Rowley, Paul A.; Kachroo, Aashiq H.; Ma, Chien-Hui; Maciaszek, Anna D.; Guga, Piotr; Jayaram, Makkuni

2015-01-01

Tyrosine site-specific recombinases, which promote one class of biologically important phosphoryl transfer reactions in DNA, exemplify active site mechanisms for stabilizing the phosphate transition state. A highly conserved arginine duo (Arg-I; Arg-II) of the recombinase active site plays a crucial role in this function. Cre and Flp recombinase mutants lacking either arginine can be rescued by compensatory charge neutralization of the scissile phosphate via methylphosphonate (MeP) modification. The chemical chirality of MeP, in conjunction with mutant recombinases, reveals the stereochemical contributions of Arg-I and Arg-II. The SP preference of the native reaction is specified primarily by Arg-I. MeP reaction supported by Arg-II is nearly bias-free or RP-biased, depending on the Arg-I substituent. Positional conservation of the arginines does not translate into strict functional conservation. Charge reversal by glutamic acid substitution at Arg-I or Arg-II has opposite effects on Cre and Flp in MeP reactions. In Flp, the base immediately 5′ to the scissile MeP strongly influences the choice between the catalytic tyrosine and water as the nucleophile for strand scission, thus between productive recombination and futile hydrolysis. The recombinase active site embodies the evolutionary optimization of interactions that not only favor the normal reaction but also proscribe antithetical side reactions. PMID:25999343

Is Being Popular a Risky Proposition?

ERIC Educational Resources Information Center

Mayeux, Lara; Sandstrom, Marlene J.; Cillessen, Antonius H. N.

2008-01-01

Longitudinal associations between social preference, perceived popularity, and risk behaviors (smoking, alcohol use, and sexual activity) were examined in a sample of high school students. Social preference did not predict any of the risk behaviors assessed, although the interaction between gender and social preference was predictive of sexual…

Adolescent Patient Preferences Surrounding Partner Notification and Treatment for Sexually Transmitted Infections

PubMed Central

Reed, Jennifer L.; Huppert, Jill S.; Gillespie, Gordon L.; Taylor, Regina G.; Holland, Carolyn K.; Alessandrini, Evaline A.; Kahn, Jessica A.

2015-01-01

Objectives Important barriers to addressing the sexually transmitted infection (STI) epidemic among adolescents are the inadequate partner notification of positive STI results and insufficient rates of partner testing and treatment. However, adolescent attitudes regarding partner notification and treatment are not well understood. The aim was to qualitatively explore the barriers to and preferences for partner notification and treatment among adolescent males and females tested for STIs in an emergency department (ED) setting and to explore the acceptability of ED personnel notifying their sexual partners. Methods This was a descriptive, qualitative study in which a convenience sample of 40 adolescents (18 females, 22 males) 14 to 21 years of age who presented to either adult or pediatric EDs with STI-related complaints participated. Individualized, semistructured, confidential interviews were administered to each participant. Interviews were audiotaped and transcribed verbatim by an independent transcriptionist. Data were analyzed using framework analysis. Results Barriers to partner notification included fear of retaliation or loss of the relationship, lack of understanding of or concern for the consequences associated with an STI, and social stigma and embarrassment. Participants reported two primary barriers to their partners obtaining STI testing and treatment: lack of transportation to the health care site and the partner's fear of STI positive test results. Most participants preferred to notify their main sexual partners of an STI exposure via a face-to-face interaction or a phone call. Most participants were agreeable with a health care provider (HCP) notifying their main sexual partners of STI exposure and preferred that the HCP notify the partner by phone call. Conclusions There are several adolescent preferences and barriers for partner notification and treatment. To be most effective, future interventions to prevent adolescent STIs should incorporate these preferences and address the barriers to partner notification. In an ED setting, using HCPs to provide partner notification of STI exposures is acceptable to adolescent patients; however, the feasibility of this type of program needs further exploration. PMID:25545855

Adolescent patient preferences surrounding partner notification and treatment for sexually transmitted infections.

PubMed

Reed, Jennifer L; Huppert, Jill S; Gillespie, Gordon L; Taylor, Regina G; Holland, Carolyn K; Alessandrini, Evaline A; Kahn, Jessica A

2015-01-01

Important barriers to addressing the sexually transmitted infection (STI) epidemic among adolescents are the inadequate partner notification of positive STI results and insufficient rates of partner testing and treatment. However, adolescent attitudes regarding partner notification and treatment are not well understood. The aim was to qualitatively explore the barriers to and preferences for partner notification and treatment among adolescent males and females tested for STIs in an emergency department (ED) setting and to explore the acceptability of ED personnel notifying their sexual partners. This was a descriptive, qualitative study in which a convenience sample of 40 adolescents (18 females, 22 males) 14 to 21 years of age who presented to either adult or pediatric EDs with STI-related complaints participated. Individualized, semistructured, confidential interviews were administered to each participant. Interviews were audiotaped and transcribed verbatim by an independent transcriptionist. Data were analyzed using framework analysis. Barriers to partner notification included fear of retaliation or loss of the relationship, lack of understanding of or concern for the consequences associated with an STI, and social stigma and embarrassment. Participants reported two primary barriers to their partners obtaining STI testing and treatment: lack of transportation to the health care site and the partner's fear of STI positive test results. Most participants preferred to notify their main sexual partners of an STI exposure via a face-to-face interaction or a phone call. Most participants were agreeable with a health care provider (HCP) notifying their main sexual partners of STI exposure and preferred that the HCP notify the partner by phone call. There are several adolescent preferences and barriers for partner notification and treatment. To be most effective, future interventions to prevent adolescent STIs should incorporate these preferences and address the barriers to partner notification. In an ED setting, using HCPs to provide partner notification of STI exposures is acceptable to adolescent patients; however, the feasibility of this type of program needs further exploration. © 2014 by the Society for Academic Emergency Medicine.

Patient preference for radial versus femoral vascular access for elective coronary procedures: The PREVAS study.

PubMed

Kok, Marlies M; Weernink, Marieke G M; von Birgelen, Clemens; Fens, Anneloes; van der Heijden, Liefke C; van Til, Janine A

2018-01-01

To explore patient preference for vascular access site in percutaneous coronary procedures, the perceived importance of benefits and risks of transradial access (TRA) and transfemoral access (TFA) were assessed. In addition, direct preference for vascular access and preference for shared decision making (SDM) were evaluated. TRA has gained significant ground on TFA during the last decades. Surveys on patient preference have mostly been performed in dedicated TRA trials. In the PREVAS study (Clinicaltrials.gov: NCT02625493) a stated preference elicitation method best-worst scaling (BWS) was used to determine patient preference for six treatment attributes: bleeding, switch of access-site, postprocedural vessel quality, mobilization and comfort, and over-night stay. Based on software-generated treatment scenarios, 142 patients indicated which characteristics they perceived most and least important in treatment choice. Best-minus-Worst scores and attribute importance were calculated. Bleeding risk was considered most important (attribute importance 31.3%), followed by length of hospitalization (22.6%), and mobilization(20.2%). Most patients preferred the approach of their current procedure (85.9%); however, 71.1% of patients with experience with both access routes favored TRA (P < 0.001). Most patients (38.0%) appreciated SDM, balanced between patient and cardiologist. Patients appreciate lower bleeding risk and early ambulation, factors favoring TRA. Previous experience with a single access route has a major impact on preference, while experience with both routes generally resulted in preference for TRA. Most patients prefer balanced SDM. © 2017 The Authors Catheterization and Cardiovascular Interventions Published by Wiley Periodicals, Inc. © 2017 The Authors Catheterization and Cardiovascular Interventions Published by Wiley Periodicals, Inc.

Single substitutions to closely related amino acids contribute to the functional diversification of an insect-inducible, positively selected plant cystatin.

PubMed

Rasoolizadeh, Asieh; Goulet, Marie-Claire; Sainsbury, Frank; Cloutier, Conrad; Michaud, Dominique

2016-04-01

A causal link has been reported between positively selected amino acids in plant cystatins and the inhibitory range of these proteins against insect digestive cysteine (Cys) proteases. Here we assessed the impact of single substitutions to closely related amino acids on the contribution of positive selection to cystatin diversification. Cystatin sequence alignments, while confirming hypervariability, indicated a preference for related amino acids at positively selected sites. For example, the non-polar residues leucine (Leu), isoleucine (Ile) and valine (Val) were shown to predominate at positively selected site 2 in the N-terminal region, unlike selected sites 6 and 10, where polar residues are preferred. The model cystatin SlCYS8 and single variants with Leu, Ile or Val at position 2 were compared with regard to their ability to bind digestive proteases of the coleopteran pest Leptinotarsa decemlineata and to induce compensatory responses in this insect. A functional proteomics procedure to capture target Cys proteases in midgut extracts allowed confirmation of distinct binding profiles for the cystatin variants. A shotgun proteomics procedure to monitor whole Cys protease complements revealed protease family specific compensatory responses in the insect, dependent on the variant ingested. Our data confirm the contribution of closely related amino acids to the functional diversity of positively selected plant cystatins in a broader structure/function context imposing physicochemical constraints to primary structure alterations. They also underline the complexity of protease/inhibitor interactions in plant-insect systems, and the challenges still to be met in order to harness the full potential of ectopically expressed protease inhibitors in crop protection. © 2016 Federation of European Biochemical Societies.

Neurons in cat V1 show significant clustering by degree of tuning

PubMed Central

Ziskind, Avi J.; Emondi, Al A.; Kurgansky, Andrei V.; Rebrik, Sergei P.

2015-01-01

Neighboring neurons in cat primary visual cortex (V1) have similar preferred orientation, direction, and spatial frequency. How diverse is their degree of tuning for these properties? To address this, we used single-tetrode recordings to simultaneously isolate multiple cells at single recording sites and record their responses to flashed and drifting gratings of multiple orientations, spatial frequencies, and, for drifting gratings, directions. Orientation tuning width, spatial frequency tuning width, and direction selectivity index (DSI) all showed significant clustering: pairs of neurons recorded at a single site were significantly more similar in each of these properties than pairs of neurons from different recording sites. The strength of the clustering was generally modest. The percent decrease in the median difference between pairs from the same site, relative to pairs from different sites, was as follows: for different measures of orientation tuning width, 29–35% (drifting gratings) or 15–25% (flashed gratings); for DSI, 24%; and for spatial frequency tuning width measured in octaves, 8% (drifting gratings). The clusterings of all of these measures were much weaker than for preferred orientation (68% decrease) but comparable to that seen for preferred spatial frequency in response to drifting gratings (26%). For the above properties, little difference in clustering was seen between simple and complex cells. In studies of spatial frequency tuning to flashed gratings, strong clustering was seen among simple-cell pairs for tuning width (70% decrease) and preferred frequency (71% decrease), whereas no clustering was seen for simple-complex or complex-complex cell pairs. PMID:25652921

Brief Report: Diminished Gaze Preference for Dynamic Social Interaction Scenes in Youth with Autism Spectrum Disorders

ERIC Educational Resources Information Center

Shaffer, Rebecca C.; Pedapati, Ernest V.; Shic, Frederick; Gaietto, Kristina; Bowers, Katherine; Wink, Logan K.; Erickson, Craig A.

2017-01-01

In this study, we present an eye-tracking paradigm, adapted from previous work with toddlers, for assessing social-interaction looking preferences in youth ages 5-17 with ASD and typically-developing controls (TDC). Videos of children playing together (Social Scenes, SS) were presented side-by-side with animated geometric shapes (GS). Participants…

Young People's Preferences for Social Interaction in Terms of Homophily and Social Inclusion: A Critical Discussion about Respect

ERIC Educational Resources Information Center

Koutsouris, George

2014-01-01

This paper reports findings from a study about young people's preferences for social interaction with similar and different others, in terms of a tension between social inclusion and homophily--the concept that similarity breeds connection. The issue was explored empirically using moral dilemmas scenarios to conduct in-depth semi-structured…

Students' Perceptions of Relatedness in the Classroom: The Roles of Emotionally Supportive Teacher-Child Interactions, Children's Aggressive-Disruptive Behaviors, and Peer Social Preference

ERIC Educational Resources Information Center

Madill, Rebecca A.; Gest, Scott D.; Rodkin, Philip C.

2014-01-01

This study examines the roles of emotionally supportive teacher-child interactions and child characteristics (aggressive-disruptive behavior and low peer social preference) in first-, third, and fifth-grade children's perceptions of teacher closeness and sense of peer community. Results from a series of multilevel models suggest that emotionally…

The utility of assessing musical preference before implementation of noncontingent music to reduce vocal stereotypy.

PubMed

Lanovaz, Marc J; Rapp, John T; Ferguson, Stéphanie

2012-01-01

We conducted a modified paired-choice preference assessment and used a multielement design to examine the effects of noncontingent access to high- and low-preference music on vocal stereotypy exhibited by children with autism. For 3 of the 4 participants, high-preference music (a) produced lower levels of vocal stereotypy than low-preference music and (b) reduced vocal stereotypy when compared to a no-interaction condition. Results underscore the potential importance of assessing musical preference prior to using noncontingent music to reduce vocal stereotypy.

Aspects of Weak Interactions between Folate and Glycine Betaine

PubMed Central

2016-01-01

Folate, or vitamin B9, is an important compound in one-carbon metabolism. Previous studies have found weaker binding of dihydrofolate to dihydrofolate reductase in the presence of osmolytes. In other words, osmolytes are more difficult to remove from the dihydrofolate solvation shell than water; this shifts the equilibrium toward the free ligand and protein species. This study uses vapor-pressure osmometry to explore the interaction of folate with the model osmolyte, glycine betaine. This method yields a preferential interaction potential (μ23/RT value). This value is concentration-dependent as folate dimerizes. The μ23/RT value also tracks the deprotonation of folate’s N3–O4 keto–enol group, yielding a pKa of 8.1. To determine which folate atoms interact most strongly with betaine, the interaction of heterocyclic aromatic compounds (as well as other small molecules) with betaine was monitored. Using an accessible surface area approach coupled with osmometry measurements, deconvolution of the μ23/RT values into α values for atom types was achieved. This allows prediction of μ23/RT values for larger molecules such as folate. Molecular dynamics simulations of folate show a variety of structures from extended to L-shaped. These conformers possess μ23/RT values from −0.18 to 0.09 m–1, where a negative value indicates a preference for solvation by betaine and a positive value indicates a preference for water. This range of values is consistent with values observed in osmometry and solubility experiments. As the average predicted folate μ23/RT value is near zero, this indicates folate interacts almost equally well with betaine and water. Specifically, the glutamate tail prefers to interact with water, while the aromatic rings prefer betaine. In general, the more protonated species in our small molecule survey interact better with betaine as they provide a source of hydrogens (betaine is not a hydrogen bond donor). Upon deprotonation of the small molecule, the preference swings toward water interaction because of its hydrogen bond donating capacities. PMID:27768285

Multi-criteria ranking and receptor modelling of airborne fine particles at three sites in the Pearl River Delta region of China.

PubMed

Friend, Adrian J; Ayoko, Godwin A; Guo, Hai

2011-01-15

The multi-criteria decision making methods, Preference Ranking Organization METHods for Enrichment Evaluation (PROMETHEE) and Graphical Analysis for Interactive Assistance (GAIA), and the two-way Positive Matrix Factorization (PMF) receptor model were applied to airborne fine particle compositional data collected at three sites in Hong Kong during two monitoring campaigns held from November 2000 to October 2001 and November 2004 to October 2005. PROMETHEE/GAIA indicated that the three sites were worse during the later monitoring campaign, and that the order of the air quality at the sites during each campaign was: rural site>urban site>roadside site. The PMF analysis on the other hand, identified 6 common sources at all of the sites (diesel vehicle, fresh sea salt, secondary sulphate, soil, aged sea salt and oil combustion) which accounted for approximately 68.8±8.7% of the fine particle mass at the sites. In addition, road dust, gasoline vehicle, biomass burning, secondary nitrate, and metal processing were identified at some of the sites. Secondary sulphate was found to be the highest contributor to the fine particle mass at the rural and urban sites with vehicle emission as a high contributor to the roadside site. The PMF results are broadly similar to those obtained in a previous analysis by PCA/APCS. However, the PMF analysis resolved more factors at each site than the PCA/APCS. In addition, the study demonstrated that combined results from multi-criteria decision making analysis and receptor modelling can provide more detailed information that can be used to formulate the scientific basis for mitigating air pollution in the region. Copyright © 2010 Elsevier B.V. All rights reserved.

Inverting Steric Effects: Using "Attractive" Noncovalent Interactions To Direct Silver-Catalyzed Nitrene Transfer.

PubMed

Huang, Minxue; Yang, Tzuhsiung; Paretsky, Jonathan D; Berry, John F; Schomaker, Jennifer M

2017-12-06

Nitrene transfer (NT) reactions represent powerful and direct methods to convert C-H bonds into amine groups that are prevalent in many commodity chemicals and pharmaceuticals. The importance of the C-N bond has stimulated the development of numerous transition-metal complexes to effect chemo-, regio-, and diastereoselective NT. An ongoing challenge is to understand how subtle interactions between catalyst and substrate influence the site-selectivity of the C-H amination event. In this work, we explore the underlying reasons why Ag(tpa)OTf (tpa = tris(pyridylmethyl)amine) prefers to activate α-conjugated C-H bonds over 3° alkyl C(sp 3 )-H bonds and apply these insights to reaction optimization and catalyst design. Experimental results suggest possible roles of noncovalent interactions (NCIs) in directing the NT; computational studies support the involvement of π···π and Ag···π interactions between catalyst and substrate, primarily by lowering the energy of the directed transition state and reaction conformers. A simple Hess's law relationship can be employed to predict selectivities for new substrates containing competing NCIs. The insights presented herein are poised to inspire the design of other catalyst-controlled C-H functionalization reactions.

Visualization of membrane RNAs

PubMed Central

JANAS, TADEUSZ; YARUS, MICHAEL

2003-01-01

Using fluorescence microscopy, we show that previously isolated membrane-binding RNAs coat artificial phospholipid membranes relatively uniformly, except for a frequent tendency to concentrate at bends, membrane junctions, and other unusual sites. Membrane RNAs can also be visualized as single molecules or isolated complexes by atomic force microscopy (AFM) of free RNAs on mica. Finally, RNAs can be seen within membranes by AFM of RNA-liposomes immobilized on hydrophobic mica surfaces. Monomer RNAs appear globular, as expected for small RNAs. When mixed under conditions in which RNAs bind bilayers, RNA 9 and RNA 10 combine to yield about 80% of RNAs as mainly linear oligomers of ≈2–8 molecules. Once inserted in membranes, the RNAs oligomerize further, yielding larger, irregular ropelike structures that prefer the edges of altered lipid patches. These properties can be interpreted in terms of RNA–RNA loop interactions, and the RNA effects on membranes can be explained in terms of an RNA preference for irregular lipid conformations. The RNA-bilayer system poses new opportunities for combining the properties of membranes and RNA in contemporary cells, and also in the ribocytes of an RNA world. PMID:14561885

Screening of benzamidine-based thrombin inhibitors via a linear interaction energy in continuum electrostatics model

NASA Astrophysics Data System (ADS)

Nicolotti, Orazio; Giangreco, Ilenia; Miscioscia, Teresa Fabiola; Convertino, Marino; Leonetti, Francesco; Pisani, Leonardo; Carotti, Angelo

2010-02-01

A series of 27 benzamidine inhibitors covering a wide range of biological activity and chemical diversity was analysed to derive a Linear Interaction Energy in Continuum Electrostatics (LIECE) model for analysing the thrombin inhibitory activity. The main interactions occurring at the thrombin binding site and the preferred binding conformations of inhibitors were explicitly biased by including into the LIECE model 10 compounds extracted from X-ray solved thrombin-inhibitor complexes available from the Protein Data Bank (PDB). Supported by a robust statistics ( r 2 = 0.698; q 2 = 0.662), the LIECE model was successful in predicting the inhibitory activity for about 76% of compounds ( r ext 2 ≥ 0.600) from a larger external test set encompassing 88 known thrombin inhibitors and, more importantly, in retrieving, at high sensitivity and with better performance than docking and shape-based methods, active compounds from a thrombin combinatorial library of 10240 mimetic chemical products. The herein proposed LIECE model has the potential for successfully driving the design of novel thrombin inhibitors with benzamidine and/or benzamidine-like chemical structure.

Enhanced hydrogenation activity and diastereomeric interactions of methyl pyruvate co-adsorbed with R-1-(1-naphthyl)ethylamine on Pd(111)

DOE PAGES

Mahapatra, Mausumi; Burkholder, Luke; Garvey, Michael; ...

2016-08-04

Unmodified racemic sites on heterogeneous chiral catalysts reduce their overall enantioselectivity, but this effect is mitigated in the Orito reaction (methyl pyruvate (MP) hydrogenation to methyl lactate) by an increased hydrogenation reactivity. Here, this effect is explored on a R-1-(1-naphthyl)ethylamine (NEA)-modified Pd(111) model catalyst where temperature-programmed desorption experiments reveal that NEA accelerates the rates of both MP hydrogenation and H/D exchange. NEAþMP docking complexes are imaged using scanning tunneling microscopy supplemented by density functional theory calculations to allow the most stable docking complexes to be identified. The results show that diastereomeric interactions between NEA and MP occur predominantly by bindingmore » of the C=C of the enol tautomer of MP to the surface, while simultaneously optimizing C=O...H 2N hydrogen-bonding interactions. In conclusion, the combination of chiral-NEA driven diastereomeric docking with a tautomeric preference enhances the hydrogenation activity since C=C bonds hydrogenate more easily than C=O bonds thus providing a rationale for the catalytic observations.« less

Conformational Preference of ‘CαNN’ Short Peptide Motif towards Recognition of Anions

PubMed Central

Banerjee, Raja

2013-01-01

Among several ‘anion binding motifs’, the recently described ‘CαNN’ motif occurring in the loop regions preceding a helix, is conserved through evolution both in sequence and its conformation. To establish the significance of the conserved sequence and their intrinsic affinity for anions, a series of peptides containing the naturally occurring ‘CαNN’ motif at the N-terminus of a designed helix, have been modeled and studied in a context free system using computational techniques. Appearance of a single interacting site with negative binding free-energy for both the sulfate and phosphate ions, as evidenced in docking experiments, establishes that the ‘CαNN’ segment has an intrinsic affinity for anions. Molecular Dynamics (MD) simulation studies reveal that interaction with anion triggers a conformational switch from non-helical to helical state at the ‘CαNN’ segment, which extends the length of the anchoring-helix by one turn at the N-terminus. Computational experiments substantiate the significance of sequence/structural context and justify the conserved nature of the ‘CαNN’ sequence for anion recognition through “local” interaction. PMID:23516403

Transition metals in the transition zone: Crystal chemistry of minor element substitution in wadsleyite

DOE PAGES

Zhang, Li; Smyth, Joseph R.; Allaz, Julien; ...

2016-10-01

As the most abundant solid phase at depths of 410 to 525 km, wadsleyite constitutes a large geochemical reservoir in the Earth. In order to better understand the implications of minor element substitution and cation ordering in wadsleyite, we have synthesized wadsleyites coexisting with pyroxenes with about 3 wt% of either TiO 2, Cr 2O 3, V 2O 3, CoO, NiO, or ZnO under hydrous conditions in separate experiments at 1300 °C and 15 GPa. We have refined the crystal structures of these wadsleyites by single-crystal X-ray diffraction, analyzed the compositions by electron microprobe, and estimated M3 vacancy concentration frommore » b/a cell-parameter ratios. According to the crystal structure refinements, trivalent cations Fe 3+, Cr 3+ and V 3+, show a strong preference for M3 over M1 and M2 and significant substitution up to 2.7 % (atomic percent) at the tetrahedral site (T site). Divalent cations, Ni 2+, Co 2+, and Zn 2+ show site preferences similar to those of Fe2+ with M1≈ M3 > M2 > T. Transition metal site preferences appear to correlate with crystal field stabilization energies (CFSE) and are inconsistent with cation radius effects. The avoidance of Ni 2+, Co 2+ and Fe 2+ for the M2 site in both wadsleyite and olivine can be influenced by CFSE, which has a positive correlation with site preferences at octahedral sites, indicating that avoidance of the lower-symmetry M2 site is stronger for cations having lower (greater absolute value) CFSE. Ti 4+ substitutes primarily into the M3 octahedron, rather than M1, M2, or T sites. Electron microprobe analysis reveals that Ti 4+, Cr 3+, and V 3+ have greater solubility in wadsleyite than in olivine. Furthermore these transition metal cations may be enriched in a melt or an accessory phase if hydrous melting occurs on upward convection across the wadsleyite-olivine boundary and may be useful as indicators of high pressure origin.« less

Consumers' preferences for the communication of risk information in drug advertising.

PubMed

Davis, Joel J

2007-01-01

Research was conducted to identify consumers' preferences regarding the form, content, and placement of drug side-effect information in direct-to-consumer (DTC) advertising. Specific questions explored preferences for the presence or absence of numeric information, the use of placebo and discontinuation groups as a context for understanding drug risk, the sequence in which side effects are presented, and the placement of side-effect statements on DTC Web sites. Consumers prefer detailed, readily accessible risk information--preferences that are a major departure from current advertiser practices and from what current and proposed Food and Drug Administration (FDA) regulations require.

Neurophysiological Organization of the Middle Face Patch in Macaque Inferior Temporal Cortex

PubMed Central

Aparicio, Paul L.; Issa, Elias B.

2016-01-01

While early cortical visual areas contain fine scale spatial organization of neuronal properties, such as orientation preference, the spatial organization of higher-level visual areas is less well understood. The fMRI demonstration of face-preferring regions in human ventral cortex and monkey inferior temporal cortex (“face patches”) raises the question of how neural selectivity for faces is organized. Here, we targeted hundreds of spatially registered neural recordings to the largest fMRI-identified face-preferring region in monkeys, the middle face patch (MFP), and show that the MFP contains a graded enrichment of face-preferring neurons. At its center, as much as 93% of the sites we sampled responded twice as strongly to faces than to nonface objects. We estimate the maximum neurophysiological size of the MFP to be ∼6 mm in diameter, consistent with its previously reported size under fMRI. Importantly, face selectivity in the MFP varied strongly even between neighboring sites. Additionally, extremely face-selective sites were ∼40 times more likely to be present inside the MFP than outside. These results provide the first direct quantification of the size and neural composition of the MFP by showing that the cortical tissue localized to the fMRI defined region consists of a very high fraction of face-preferring sites near its center, and a monotonic decrease in that fraction along any radial spatial axis. SIGNIFICANCE STATEMENT The underlying organization of neurons that give rise to the large spatial regions of activity observed with fMRI is not well understood. Neurophysiological studies that have targeted the fMRI identified face patches in monkeys have provided evidence for both large-scale clustering and a heterogeneous spatial organization. Here we used a novel x-ray imaging system to spatially map the responses of hundreds of sites in and around the middle face patch. We observed that face-selective signal localized to the middle face patch was characterized by a gradual spatial enrichment. Furthermore, strongly face-selective sites were ∼40 times more likely to be found inside the patch than outside of the patch. PMID:27810930

Neurophysiological Organization of the Middle Face Patch in Macaque Inferior Temporal Cortex.

PubMed

Aparicio, Paul L; Issa, Elias B; DiCarlo, James J

2016-12-14

While early cortical visual areas contain fine scale spatial organization of neuronal properties, such as orientation preference, the spatial organization of higher-level visual areas is less well understood. The fMRI demonstration of face-preferring regions in human ventral cortex and monkey inferior temporal cortex ("face patches") raises the question of how neural selectivity for faces is organized. Here, we targeted hundreds of spatially registered neural recordings to the largest fMRI-identified face-preferring region in monkeys, the middle face patch (MFP), and show that the MFP contains a graded enrichment of face-preferring neurons. At its center, as much as 93% of the sites we sampled responded twice as strongly to faces than to nonface objects. We estimate the maximum neurophysiological size of the MFP to be ∼6 mm in diameter, consistent with its previously reported size under fMRI. Importantly, face selectivity in the MFP varied strongly even between neighboring sites. Additionally, extremely face-selective sites were ∼40 times more likely to be present inside the MFP than outside. These results provide the first direct quantification of the size and neural composition of the MFP by showing that the cortical tissue localized to the fMRI defined region consists of a very high fraction of face-preferring sites near its center, and a monotonic decrease in that fraction along any radial spatial axis. The underlying organization of neurons that give rise to the large spatial regions of activity observed with fMRI is not well understood. Neurophysiological studies that have targeted the fMRI identified face patches in monkeys have provided evidence for both large-scale clustering and a heterogeneous spatial organization. Here we used a novel x-ray imaging system to spatially map the responses of hundreds of sites in and around the middle face patch. We observed that face-selective signal localized to the middle face patch was characterized by a gradual spatial enrichment. Furthermore, strongly face-selective sites were ∼40 times more likely to be found inside the patch than outside of the patch. Copyright © 2016 the authors 0270-6474/16/3612729-17$15.00/0.

Multicriteria analysis for sources of renewable energy using data from remote sensing

NASA Astrophysics Data System (ADS)

Matejicek, L.

2015-04-01

Renewable energy sources are major components of the strategy to reduce harmful emissions and to replace depleting fossil energy resources. Data from remote sensing can provide information for multicriteria analysis for sources of renewable energy. Advanced land cover quantification makes it possible to search for suitable sites. Multicriteria analysis, together with other data, is used to determine the energy potential and socially acceptability of suggested locations. The described case study is focused on an area of surface coal mines in the northwestern region of the Czech Republic, where the impacts of surface mining and reclamation constitute a dominant force in land cover changes. High resolution satellite images represent the main input datasets for identification of suitable sites. Solar mapping, wind predictions, the location of weirs in watersheds, road maps and demographic information complement the data from remote sensing for multicriteria analysis, which is implemented in a geographic information system (GIS). The input spatial datasets for multicriteria analysis in GIS are reclassified to a common scale and processed with raster algebra tools to identify suitable sites for sources of renewable energy. The selection of suitable sites is limited by the CORINE land cover database to mining and agricultural areas. The case study is focused on long term land cover changes in the 1985-2015 period. Multicriteria analysis based on CORINE data shows moderate changes in mapping of suitable sites for utilization of selected sources of renewable energy in 1990, 2000, 2006 and 2012. The results represent map layers showing the energy potential on a scale of a few preference classes (1-7), where the first class is linked to minimum preference and the last class to maximum preference. The attached histograms show the moderate variability of preference classes due to land cover changes caused by mining activities. The results also show a slight increase in the more preferred classes for utilization of sources of renewable energy due to an increase area of reclaimed sites. Using data from remote sensing, such as the multispectral images and the CORINE land cover datasets, can reduce the financial resources currently required for finding and assessing suitable areas.

The “Beta-Clasp” model of apolipoprotein A-I - a lipid-free solution structure determined by electron paramagnetic resonance spectroscopy

PubMed Central

Lagerstedt, Jens O.; Budamagunta, Madhu S.; Liu, Grace S.; DeValle, Nicole C.; Voss, John C.; Oda, Michael N.

2012-01-01

Apolipoprotein A-I (apoA-I) is the major protein component of high density lipoproteins (HDL) and plays a central role in cholesterol metabolism. The lipid-free / lipid-poor form of apoA-I is the preferred substrate for the ATP-binding cassette transporter A1 (ABCA1). The interaction of apoA-I with ABCA1 leads to the formation of cholesterol laden high density lipoprotein (HDL) particles, a key step in reverse cholesterol transport and the maintenance of cholesterol homeostasis. Knowledge of the structure of lipid-free apoA-I is essential to understanding its critical interaction with ABCA1 and the molecular mechanisms underlying HDL biogenesis. We therefore examined the structure of lipid-free apoA-I by electron paramagnetic resonance spectroscopy (EPR). Through site directed spin label EPR, we mapped the secondary structure of apoA-I and identified sites of spin coupling as residues 26, 44, 64, 167, 217 and 226. We capitalize on the fact that lipid-free apoA-I self-associates in an anti-parallel manner in solution. We employed these sites of spin coupling to define the central plane in the dimeric apoA-I complex. Applying both the constraints of dipolar coupling with the EPR-derived pattern of solvent accessibility, we assembled the secondary structure into a tertiary context, providing a solution structure for lipid-free apoA-I. PMID:22245143

Classical and atypical agonists activate M1 muscarinic acetylcholine receptors through common mechanisms.

PubMed

Randáková, Alena; Dolejší, Eva; Rudajev, Vladimír; Zimčík, Pavel; Doležal, Vladimír; El-Fakahany, Esam E; Jakubík, Jan

2015-07-01

We mutated key amino acids of the human variant of the M1 muscarinic receptor that target ligand binding, receptor activation, and receptor-G protein interaction. We compared the effects of these mutations on the action of two atypical M1 functionally preferring agonists (N-desmethylclozapine and xanomeline) and two classical non-selective orthosteric agonists (carbachol and oxotremorine). Mutations of D105 in the orthosteric binding site and mutation of D99 located out of the orthosteric binding site decreased affinity of all tested agonists that was translated as a decrease in potency in accumulation of inositol phosphates and intracellular calcium mobilization. Mutation of D105 decreased the potency of the atypical agonist xanomeline more than that of the classical agonists carbachol and oxotremorine. Mutation of the residues involved in receptor activation (D71) and coupling to G-proteins (R123) completely abolished the functional responses to both classical and atypical agonists. Our data show that both classical and atypical agonists activate hM1 receptors by the same molecular switch that involves D71 in the second transmembrane helix. The principal difference among the studied agonists is rather in the way they interact with D105 in the orthosteric binding site. Furthermore, our data demonstrate a key role of D105 in xanomeline wash-resistant binding and persistent activation of hM1 by wash-resistant xanomeline. Copyright © 2015 The Authors. Published by Elsevier Ltd.. All rights reserved.

Naltrexone Reverses Ethanol Preference and Protein Kinase C Activation in Drosophila melanogaster

PubMed Central

Koyyada, Rajeswari; Latchooman, Nilesh; Jonaitis, Julius; Ayoub, Samir S.; Corcoran, Olivia; Casalotti, Stefano O.

2018-01-01

Alcohol use disorder (AUD) is a major health, social and economic problem for which there are few effective treatments. The opiate antagonist naltrexone is currently prescribed clinically with mixed success. We have used naltrexone in an established behavioral assay (CAFE) in Drosophila melanogaster that measures the flies' preference for ethanol-containing food. We have confirmed that Drosophila exposed to ethanol develop a preference toward this drug and we demonstrate that naltrexone, in a dose dependant manner, reverses the ethanol-induced ethanol preference. This effect is not permanent, as preference for alcohol returns after discontinuing naltrexone. Additionally, naltrexone reduced the alcohol-induced increase in protein kinase C activity. These findings are of interest because they confirm that Drosophila is a useful model for studying human responses to addictive drugs. Additionally because of the lack of a closely conserved opiate system in insects, our results could either indicate that a functionally related system does exist in insects or that in insects, and potentially also in mammals, naltrexone binds to alternative sites. Identifying such sites could lead to improved treatment strategies for AUD. PMID:29593550

Defects in ion-implanted hcp-titanium: A first-principles study of electronic structures

NASA Astrophysics Data System (ADS)

Raji, Abdulrafiu T.; Mazzarello, Riccardo; Scandolo, Sandro; Nsengiyumva, Schadrack; Härting, Margit; Britton, David T.

2011-12-01

The electronic structures of hexagonal closed-packed (h.c.p) titanium containing a vacancy and krypton impurity atoms at various insertion sites are calculated by first-principles methods in the framework of the density-functional theory (DFT). The density of states (DOS) for titanium containing a vacancy defect shows resonance-like features. Also, the bulk electron density decreases from ˜0.15/Å 3 to ˜0.05/Å 3 at the vacancy centre. Electronic structure calculations have been performed to investigate what underlies the krypton site preference in titanium. The DOS of the nearest-neighbour (NN) titanium atoms to the octahedral krypton appears to be less distorted (relative to pure titanium) when compared to the NN titanium atoms to the tetrahedral krypton. The electronic density deformation maps show that polarization of the titanium atoms is stronger when the krypton atom is located at the tetrahedral site. Since krypton is a closed-shell atom, thus precluding any bonding with the titanium atoms, we may conclude that the polarization of the electrons in the vicinity of the inserted krypton atoms and the distortion of the DOS of the NN titanium atoms to the krypton serve to indicate which defect site is preferred when a krypton atom is inserted into titanium. Based on these considerations, we conclude that the substitutional site is the most favourable one, and the octahedral is the preferred interstitial site, in agreement with recent DFT calculations of the energetics of krypton impurity sites.

Oxygen and sulfur adsorption on vicinal surfaces of copper and silver: Preferred adsorption sites

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

Liu, Da-Jiang; Thiel, Patricia A.

We present an extensive density functional theory (DFT) study of adsorption site energetics for oxygen and sulfur adsorbed on two vicinal surfaces of Cu and Ag, with the goal of identifying the most stable adsorption site(s), identifying trends and common themes, and comparing with experimental work in the literature where possible. We also present benchmark calculations for adsorption on the flat (111) and (100) surfaces. The first vicinal surface is the (211), and results are similar for both metals. Here, we find that the step-doubling reconstruction is favored with both adsorbates and is driven by the creation of a specialmore » stable fourfold hollow (4fh) site at the reconstructed step. Zig-zag chain structures consisting of X–M–X units (X = chalcogen, M = metal) at the step edge are considered, in which the special 4fh site is partially occupied. The zig-zag configuration is energetically competitive for oxygen but not sulfur. DFT results for oxygen agree with experiment in terms of the stability of the reconstruction, but contradict the original site assignment. The second vicinal surface is the (410), where again results are similar for both metals. For oxygen, DFT predicts that step sites are filled preferentially even at lowest coverage, followed by terrace sites, consistent with the experiment. For sulfur, in contrast, DFT predicts that terrace sites fill first. Oxygen forms O–M–O rows on the top edge of the step, where it occupies incomplete 4fh sites. This resolves an experimental ambiguity in the site assignment. Finally, for both the (211) and (410) surfaces, the interaction energy that stabilizes the X–M–X chain or row correlates with the linearity of the X–M–X unit, which may explain key differences between oxygen and sulfur.« less

Oxygen and sulfur adsorption on vicinal surfaces of copper and silver: Preferred adsorption sites

DOE PAGES

Liu, Da-Jiang; Thiel, Patricia A.

2018-03-28

We present an extensive density functional theory (DFT) study of adsorption site energetics for oxygen and sulfur adsorbed on two vicinal surfaces of Cu and Ag, with the goal of identifying the most stable adsorption site(s), identifying trends and common themes, and comparing with experimental work in the literature where possible. We also present benchmark calculations for adsorption on the flat (111) and (100) surfaces. The first vicinal surface is the (211), and results are similar for both metals. Here, we find that the step-doubling reconstruction is favored with both adsorbates and is driven by the creation of a specialmore » stable fourfold hollow (4fh) site at the reconstructed step. Zig-zag chain structures consisting of X–M–X units (X = chalcogen, M = metal) at the step edge are considered, in which the special 4fh site is partially occupied. The zig-zag configuration is energetically competitive for oxygen but not sulfur. DFT results for oxygen agree with experiment in terms of the stability of the reconstruction, but contradict the original site assignment. The second vicinal surface is the (410), where again results are similar for both metals. For oxygen, DFT predicts that step sites are filled preferentially even at lowest coverage, followed by terrace sites, consistent with the experiment. For sulfur, in contrast, DFT predicts that terrace sites fill first. Oxygen forms O–M–O rows on the top edge of the step, where it occupies incomplete 4fh sites. This resolves an experimental ambiguity in the site assignment. Finally, for both the (211) and (410) surfaces, the interaction energy that stabilizes the X–M–X chain or row correlates with the linearity of the X–M–X unit, which may explain key differences between oxygen and sulfur.« less

Characterization of elemental and polycyclic aromatic hydrocarbon compositions of urban air in Brisbane

NASA Astrophysics Data System (ADS)

Lim, McKenzie C. H.; Ayoko, Godwin A.; Morawska, Lidia

Characterization of the elemental and polycyclic aromatic hydrocarbons (PAHs) compositions of urban air was undertaken at three major sites in Brisbane, Australia. 17 elements and 16 US EPA priority PAHs were quantified at the sites. The most commonly detected elements in the TSP and PM 2.5 fractions were Al, Cd, Co, Cr, Cu, Fe, Mn, Mo, Si, Sn, Sr and Zn. Compared to the two other sites, PM 2.5 was found to contain higher concentrations of Zr, Mo, V, Al, Mn and Sr at the Queensland University of Technology (QUT) site. In contrast, the Woolloongabba sampling site, which was highly influenced by the vehicular emission and local industrial activities, has higher concentrations of Co, Sn, Cu, Zn and Mg while ANZ site has significantly lower concentration levels of most elements than the other sites; possibly due to the shielding effect of the nearby bush and forest. NAP, PHE, ANT, FLT, PYR and CRY were the most widespread PAHs found in all sites. But only QUT and Woolloongabba bus platform sites had detectable levels of the most carcinogenic US EPA PAH, BAP. The multi-criteria decision making procedures, Preference Ranking Organisation Method for Enrichment Evaluation (PROMETHEE) and Geometrical Analysis for Interactive Aid (GAIA) were used to rank the air samples and to identify the sources of the pollutants. Thus Woolloongabba bus platform was ranked as the most polluted site on the basis of the elemental and PAH compositions of its air samples while Woolloongabba bus platform and QUT sites were ranked as the worst polluted sites in terms of PAHs and PM 2.5 elemental contents, respectively.

Elucidating the interaction between light competition and herbivore feeding patterns using functional-structural plant modelling.

PubMed

de Vries, Jorad; Poelman, Erik H; Anten, Niels; Evers, Jochem B

2018-01-24

Plants usually compete with neighbouring plants for resources such as light as well as defend themselves against herbivorous insects. This requires investment of limiting resources, resulting in optimal resource distribution patterns and trade-offs between growth- and defence-related traits. A plant's competitive success is determined by the spatial distribution of its resources in the canopy. The spatial distribution of herbivory in the canopy in turn differs between herbivore species as the level of herbivore specialization determines their response to the distribution of resources and defences in the canopy. Here, we investigated to what extent competition for light affects plant susceptibility to herbivores with different feeding preferences. To quantify interactions between herbivory and competition, we developed and evaluated a 3-D spatially explicit functional-structural plant model for Brassica nigra that mechanistically simulates competition in a dynamic light environment, and also explicitly models leaf area removal by herbivores with different feeding preferences. With this novel approach, we can quantitatively explore the extent to which herbivore feeding location and light competition interact in their effect on plant performance. Our results indicate that there is indeed a strong interaction between levels of plant-plant competition and herbivore feeding preference. When plants did not compete, herbivory had relatively small effects irrespective of feeding preference. Conversely, when plants competed, herbivores with a preference for young leaves had a strong negative effect on the competitiveness and subsequent performance of the plant, whereas herbivores with a preference for old leaves did not. Our study predicts how plant susceptibility to herbivory depends on the composition of the herbivore community and the level of plant competition, and highlights the importance of considering the full range of dynamics in plant-plant-herbivore interactions. © The Author(s) 2018. Published by Oxford University Press on behalf of the Annals of Botany Company.

Cattle site preference in northeastern Oregon

USDA-ARS?s Scientific Manuscript database

Free-roaming beef cattle naturally gravitate to locations on the landscape that provide them food, water, shelter, and security. In mountainous environments, animals are also sensitive to land physiography, generally preferring level terrain near established trails and travel routes. Our study was...

Feeding habitats of nesting wading birds: Spatial use and social influences

USGS Publications Warehouse

Erwin, R. Michael

1983-01-01

In an effort to relate social interactions to feeding-habitat use, I observed six species of wading birds near a major colony site in coastal North Carolina. Three spatial scales of habitat use were considered: the general orientation to and from the colony (coarsest level), the habitat "patch," and (at the finest level) the microhabitat. Departure-arrival directions of Great Egrets (Casmerodius albus), Snowy Egrets (Egretta thula), Cattle Egrets (Bubulcus ibis), Little Blue Herons (Egretta caerulea), Tricolored Herons (Egretta tricolor), and Glossy Ibises (Plegadis falcinellus) were monitored at the colony site to document coarse patterns of feeding-habitat use. Added to these data were observations made at five different wetland sites to monitor between-habitat and within-habitat patterns for the five aquatic-feeding species. The results indicated a broad and variable use of feeding habitat over time. At the coarsest scale (i.e. orientation at the colony), diffuse patterns, influenced little by either inter- or intraspecific social interaction, were found for all species. At the next level (habitat "patch"), only one of five wetland sites was relatively consistent in attracting feeding birds, and its use increased from May to June. Few groups were seen at four of the five sites. At the one "attractive" site, the within-habitat patterns again were spatially variable over time, except for those of the abundant Snowy Egret, whose microhabitat preference was fairly consistent. Glossy Ibises and Snowy Egrets frequently formed mixed-species groups, Little Blue Herons were the least social, and Great Egrets and Tricolored Herons generally occurred in groups of less than 10 birds but rarely in groups larger than 30. The close association between Snowy Egrets and Glossy Ibises appeared to be based on a "beater-follower" relationship, wherein the probing, nonvisually feeding ibises make prey more available to the followers. In the study area, local enhancement appeared to play a more important role than did any "information-sharing" at the colony.

Factors governing the substitution of La3+ for Ca2+ and Mg2+ in metalloproteins: a DFT/CDM study.

PubMed

Dudev, Todor; Chang, Li-Ying; Lim, Carmay

2005-03-23

Trivalent lanthanide cations are extensively being used in biochemical experiments to probe various dication-binding sites in proteins; however, the factors governing the binding specificity of lanthanide cations for these binding sites remain unclear. Hence, we have performed systematic studies to evaluate the interactions between La3+ and model Ca2+ - and Mg2+ -binding sites using density functional theory combined with continuum dielectric methods. The calculations reveal the key factors and corresponding physical bases favoring the substitution of trivalent lanthanides for divalent Ca2+ and Mg2+ in holoproteins. Replacing Ca2+ or Mg2+ with La3+ is facilitated by (1) minimizing the solvent exposure and the flexibility of the metal-binding cavity, (2) freeing both carboxylate oxygen atoms of Asp/Glu side chains in the metal-binding site so that they could bind bidentately to La3+, (3) maximizing the number of metal-bound carboxylate groups in buried sites, but minimizing the number of metal-bound carboxylate groups in solvent-exposed sites, and (4) including an Asn/Gln side chain for sites lined with four Asp/Glu side chains. In proteins bound to both Mg2+ and Ca2+, La3+ would prefer to replace Ca2+, as compared to Mg2+. A second Mg2+-binding site with a net positive charge would hamper the Mg2+ --> La3+ exchange, as compared to the respective mononuclear site, although the La3+ substitution of the first native metal is more favorable than the second one. The findings of this work are in accord with available experimental data.

Multimedia category preferences of working engineers

NASA Astrophysics Data System (ADS)

Baukal, Charles E.; Ausburn, Lynna J.

2016-09-01

Many have argued for the importance of continuing engineering education (CEE), but relatively few recommendations were found in the literature for how to use multimedia technologies to deliver it most effectively. The study reported here addressed this gap by investigating the multimedia category preferences of working engineers. Four categories of multimedia, with two types in each category, were studied: verbal (text and narration), static graphics (drawing and photograph), dynamic non-interactive graphics (animation and video), and dynamic interactive graphics (simulated virtual reality (VR) and photo-real VR). The results showed that working engineers strongly preferred text over narration and somewhat preferred drawing over photograph, animation over video, and simulated VR over photo-real VR. These results suggest that a variety of multimedia types should be used in the instructional design of CEE content.

Magnetic properties of nitrogen-doped ZrO2: Theoretical evidence of absence of room temperature ferromagnetism

PubMed Central

Albanese, Elisa; Leccese, Mirko; Di Valentin, Cristiana; Pacchioni, Gianfranco

2016-01-01

N-dopants in bulk monoclinic ZrO2 and their magnetic interactions have been investigated by DFT calculations, using the B3LYP hybrid functional. The electronic and magnetic properties of the paramagnetic N species, substitutionals and interstitials, are discussed. Their thermodynamic stability has been estimated as a function of the oxygen partial pressure. At 300 K, N prefers interstitial sites at any range of oxygen pressure, while at higher temperatures (700–1000 K), oxygen poor-conditions facilitate substitutional dopants. We have considered the interaction of two N defects in various positions in order to investigate the possible occurrence of ferromagnetic ordering. A very small magnetic coupling constant has been calculated for several 2N-ZrO2 configurations, thus demonstrating that magnetic ordering can be achieved only at very low temperatures, well below liquid nitrogen. Furthermore, when N atoms replace O at different sites, resulting in slightly different positions of the corresponding N 2p levels, a direct charge transfer can occur between the two dopants with consequent quenching of the magnetic moment. Another mechanism that contributes to the quenching of the N magnetic moments is the interplay with oxygen vacancies. These effects contribute to reduce the concentration of magnetic impurities, thus limiting the possibility to establish magnetic ordering. PMID:27527493

Evolution of polyploidy and the diversification of plant-pollinator interactions.

PubMed

Thompson, John N; Merg, Kurt F

2008-08-01

One of the major mechanisms of plant diversification has been the evolution of polyploid populations that differ from their diploid progenitors in morphology, physiology, and environmental tolerances. Recent studies have indicated that polyploidy may also have major effects on ecological interactions with herbivores and pollinators. We evaluated pollination of sympatric diploid and tetraploid plants of the rhizomatous herb Heuchera grossulariifolia (Saxifragaceae) along the Selway and Salmon Rivers of northern Idaho, USA, during four consecutive years. Previous molecular and ecological analyses had indicated that the tetraploid populations along these two river systems are independently derived and differ from each other in multiple traits. In each region, we evaluated floral visitation rate by all insect visitors, pollination efficacy of all major visitors, and relative contribution of all major pollinators to seed set. In both regions, diploid and tetraploid plants attracted different suites of floral visitors. Most pollination was attributable to several bee species and the moth Greya politella. Lasioglossum bees preferentially visited diploid plants at Lower Salmon but not at Upper Selway, queen Bombus centralis preferentially visited tetraploids at both sites, and worker B. centralis differed between sites in their cytotype preference. Hence, diploid and autotetraploid H. grossulariifolia plants act essentially as separate ecological species and may experience partial reproductive isolation through differential visitation and pollination by their major floral visitors. Overall the results, together with recent results from other studies, suggest that the repeated evolution of polyploidy in plants may contribute importantly to the structure and diversification of ecological interactions in terrestrial communities.

Aging Oxidation Reactions on Atmospheric Black Carbon by OH Radicals. A Theoretical Modeling Study.

PubMed

Rojas, Laura; Peraza, Alexander; Ruette, Fernando

2015-12-31

Aging processes of black carbon (BC) particles require knowledge of their chemical reactivities, which have impact on cloud condensation nuclei (CCN) activities, radiant properties and health problems related to air pollutions. In the present work, interactions between several OH radicals with BC (modeled with a coronene molecule) were calculated by using DFT and PM6 codes as described by Mysak et al. Water interaction with BC was also included. Results show that OH radical adsorption is preferred on border sites, independent of the theoretical method employed. Potential energy curves using DFT(TPSS-D3) approach for OH chemisorption showed small-energy barriers, as reported in previous work with PM6. A dipole moment has been created, and the hydrophobic coronene surface is transformed to hydrophilic after the first OH chemisorption. Several stages were found in the BC aging by OH radicals, thus (a) Hydroxylation of coronene by several OH radical would lead to H abstractions directly from the substrate. (b) Abstraction of H from adsorbed OH (at the border sites) drives a C-C bond breaking and the formation of carboxyl groups. (c) Hydrogen abstraction from carboxyl group produces decarboxylation (CO2 plus water) as experimentally obtained. Potential energy curves of one of the reactive path were calculated with the PM6 method. The formation of products was confirmed using DFT. Coronene interaction with O2 was also considered to have a realistic atmospheric environment.

Short-term effect of Keyes' approach to periodontal therapy compared with modified Widman flap surgery.

PubMed

Whitehead, S P; Watts, T L

1987-11-01

Keyes' method of non-surgical therapy was compared with modified Widman flap surgery in 9 patients with symmetrical periodontal disease. Following an initial oral hygiene programme, baseline measurements were recorded and paired contralateral areas were subjected randomly to the 2 techniques. 42 teeth receiving surgery were compared with 40 treated by Keyes' method. 6 sites per tooth were scored immediately prior to therapy and 3 months later, using a constant force probe with onlays. Consistent data were recorded for the 6 separate sites, which showed no baseline difference between treatments, slightly greater recession with surgery at 3 months, but no difference between treatments in probing depth and attachment levels. Mean data for individual patients showed similar consistency. Probing depth in deep sites was reduced slightly more with surgery, and there were no differences in bleeding on probing at 3 months. Both techniques gave marked improvements in health. Surprisingly, only 2 subjects preferred Keyes' technique of mechanical therapy, 6 preferred surgery, and 1 had no preference.

Static ferroelectric memory transistor having improved data retention

DOEpatents

Evans, Jr., Joseph T.; Warren, William L.; Tuttle, Bruce A.

1996-01-01

An improved ferroelectric FET structure in which the ferroelectric layer is doped to reduce retention loss. A ferroelectric FET according to the present invention includes a semiconductor layer having first and second contacts thereon, the first and second contacts being separated from one another. The ferroelectric FET also includes a bottom electrode and a ferroelectric layer which is sandwiched between the semiconductor layer and the bottom electrode. The ferroelectric layer is constructed from a perovskite structure of the chemical composition ABO.sub.3 wherein the B site comprises first and second elements and a dopant element that has an oxidation state greater than +4 in sufficient concentration to impede shifts in the resistance measured between the first and second contacts with time. The ferroelectric FET structure preferably comprises Pb in the A-site. The first and second elements are preferably Zr and Ti, respectively. The preferred B-site dopants are Niobium, Tantalum, and Tungsten at concentrations between 1% and 8%.

Attenuation of social interaction-associated ultrasonic vocalizations and spatial working memory performance in rats exposed to chronic unpredictable stress.

PubMed

Riaz, Muhammad S; Bohlen, Martin O; Gunter, Barak W; Quentin, Henry; Stockmeier, Craig A; Paul, Ian A

2015-12-01

Exposure to unpredictable chronic mild stress (CUS) is a commonly used protocol in rats that is reported to evoke antidepressant-reversible behaviors such as loss of preference for a sweetened water solution which is taken as an analog of the anhedonia seen in major depression. However, the induction of anhedonic-like behavior by chronic mild stress, gauged by an animal's preference for sucrose solution, is not fully reproducible and consistent across laboratories. In this study, we compared a widely used behavioral marker of anhedonia - the sucrose preference test, with another phenotypic marker of emotional valence, social interaction-associated ultrasonic vocalizations as well as a marker of an anxiety-like phenotype, novelty-suppressed feeding, and cognitive performance in the eight arm radial maze task in adult male Sprague-Dawley rats. Chronic four-week exposure to unpredictable mild stressors resulted in 1) attenuation of social interaction-associated ultrasonic vocalizations 2) attenuation of spatial memory performance on the radial arm maze 3) attenuation of body weight gain and 4) increased latency to feed in a novelty-suppressed feeding task. However, chronic exposure to CUS did not result in any significant change in sucrose preference at one-week and three-week intervals. Our results argue for the utility of ultrasonic vocalizations in a social interaction context as a comparable alternative or adjunct to the sucrose preference test in determining the efficacy of CUS to generate an anhedonic-like phenotypic state. Copyright © 2015 Elsevier Inc. All rights reserved.

The relationship between role preferences in decision-making and level of psychological distress in patients with head and neck cancer.

PubMed

Jabbour, Joe; Dhillon, Haryana M; Shepherd, Heather L; Sundaresan, Puma; Milross, Chris; Clark, Jonathan R

2018-05-28

Is there a relationship between decision-making preferences and psychological distress? Patients who had received treatment for head and neck cancer (HNC) at four institutions within NSW, Australia were invited to complete a single questionnaire. Five hundred and ninety-seven patients completed the questionnaire. The majority of patients (308, 54%) preferred shared decision making. Significant predictors of a preference towards active decision making were education level (OR 2.1 for tertiary, p < 0.001), primary cancer site (OR 1.9 for thyroid compared to salivary gland, p = 0.024) and gender (OR 1.4 for female, p = 0.028). Mean psychological distress score on Kessler 6 (K6) was 9 (Range: 0-28). Significant predictors of psychological distress were age (p < 0.001), gender (p < 0.001), primary site (p < 0.01), and decision preference (p < 0.01). HNC patients who are either tertiary educated or female are more likely to prefer active involvement in decision-making. Psychological distress is more likely in patients actively involved in decision making, younger patients, and in females. Patients experienced paternalistic decision-making, but most preferred active or a shared approached. Clinicians need to be aware of potential for psychological distress in active decision-makers and refer patients for psychosocial support. Copyright © 2018. Published by Elsevier B.V.

Preference for C4 shade grasses increases hatchling performance in the butterfly, Bicyclus safitza.

PubMed

Nokelainen, Ossi; Ripley, Brad S; van Bergen, Erik; Osborne, Colin P; Brakefield, Paul M

2016-08-01

The Miocene radiation of C4 grasses under high-temperature and low ambient CO 2 levels occurred alongside the transformation of a largely forested landscape into savanna. This inevitably changed the host plant regime of herbivores, and the simultaneous diversification of many consumer lineages, including Bicyclus butterflies in Africa, suggests that the radiations of grasses and grazers may be evolutionary linked. We examined mechanisms for this plant-herbivore interaction with the grass-feeding Bicyclus safitza in South Africa. In a controlled environment, we tested oviposition preference and hatchling performance on local grasses with C3 or C4 photosynthetic pathways that grow either in open or shaded habitats. We predicted preference for C3 plants due to a hypothesized lower processing cost and higher palatability to herbivores. In contrast, we found that females preferred C4 shade grasses rather than either C4 grasses from open habitats or C3 grasses. The oviposition preference broadly followed hatchling performance, although hatchling survival was equally good on C4 or C3 shade grasses. This finding was explained by leaf toughness; shade grasses were softer than grasses from open habitats. Field monitoring revealed a preference of adults for shaded habitats, and stable isotope analysis of field-sampled individuals confirmed their preference for C4 grasses as host plants. Our findings suggest that plant-herbivore interactions can influence the direction of selection in a grass-feeding butterfly. Based on this work, we postulate future research to test whether these interactions more generally contribute to radiations in herbivorous insects via expansions into new, unexploited ecological niches.

Atomic and Molecular Adsorption on Cu(111)

DOE PAGES

Xu, Lang; Lin, Joshua; Bai, Yunhai; ...

2018-05-15

Here, due to the wide use of copper-based catalysts in industrial chemical processes, fundamental understanding of the interactions between copper surfaces and various reaction intermediates is highly desired. Here, we performed periodic, self-consistent density functional theory (DFT-GGA) calculations to study the adsorption of five atomic species (H, C, N, O, and S), seven molecular species (NH 3, CH 4, N 2, CO, HCN, NO, and HCOOH), and 13 molecular fragments (CH, CH 2, CH 3, NH, NH 2, OH, CN, COH, HCO, COOH, HCOO, NOH, and HNO) on the Cu(111) surface at a coverage of 0.25 monolayer. The preferred bindingmore » site, binding energy, and the corresponding surface deformation energy of each species were determined, as well as the estimated diffusion barrier and diffusion pathway. The binding strengths calculated using the PW91 functional decreased in the following order: CH > C > O > S > CN > NH > N > CH 2 > OH > HCOO > COH > H > NH 2 > NOH > COOH > HNO > HCO > CH 3 > NO > CO > NH 3 > HCOOH. No stable binding structures were observed for N 2, HCN, and CH 4. The adsorbate–surface and intramolecular vibrational modes of all the adsorbates at their preferred binding sites were deternined. Using the calculated adsorption energetics, potential energy surfaces were constructed for the direct decomposition of CO, CO 2, NO, N 2, NH 3, and CH 4 and the hydrogen-assisted decomposition of CO, CO 2, and NO.« less

Atomic and Molecular Adsorption on Cu(111)

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

Xu, Lang; Lin, Joshua; Bai, Yunhai

Here, due to the wide use of copper-based catalysts in industrial chemical processes, fundamental understanding of the interactions between copper surfaces and various reaction intermediates is highly desired. Here, we performed periodic, self-consistent density functional theory (DFT-GGA) calculations to study the adsorption of five atomic species (H, C, N, O, and S), seven molecular species (NH 3, CH 4, N 2, CO, HCN, NO, and HCOOH), and 13 molecular fragments (CH, CH 2, CH 3, NH, NH 2, OH, CN, COH, HCO, COOH, HCOO, NOH, and HNO) on the Cu(111) surface at a coverage of 0.25 monolayer. The preferred bindingmore » site, binding energy, and the corresponding surface deformation energy of each species were determined, as well as the estimated diffusion barrier and diffusion pathway. The binding strengths calculated using the PW91 functional decreased in the following order: CH > C > O > S > CN > NH > N > CH 2 > OH > HCOO > COH > H > NH 2 > NOH > COOH > HNO > HCO > CH 3 > NO > CO > NH 3 > HCOOH. No stable binding structures were observed for N 2, HCN, and CH 4. The adsorbate–surface and intramolecular vibrational modes of all the adsorbates at their preferred binding sites were deternined. Using the calculated adsorption energetics, potential energy surfaces were constructed for the direct decomposition of CO, CO 2, NO, N 2, NH 3, and CH 4 and the hydrogen-assisted decomposition of CO, CO 2, and NO.« less

Learning Environments in Children's Museums: Aesthetics, Environmental Preference and Creativity.

ERIC Educational Resources Information Center

Lackney, Jeffery A.

This paper discusses environmental preference, particularly related to the design of children's museums. It explains that preference for an environment leads to motivation to interact with the environment, which leads to learning. It lays out several design principles: (1) involve children in the process of children's museum design in a way that…

Relationship between Teachers' Preferred Teacher-Student Interpersonal Behaviour and Intellectual Styles

ERIC Educational Resources Information Center

Yu, Tak Ming; Zhu, Chang

2011-01-01

This study examines the association between teachers' preferred interpersonal behaviour in teaching and their thinking styles. A sample of 131 secondary teachers from Hong Kong (n = 94) and Macau (n = 37) participated in a survey to measure their preferred interpersonal behaviour by the questionnaire for teacher interaction (QTI) and their…

Preferred SH3 Domain Partners of ADAM Metalloproteases Include Shared and ADAM-Specific SH3 Interactions

PubMed Central

Kleino, Iivari; Järviluoma, Annika; Hepojoki, Jussi; Huovila, Ari Pekka; Saksela, Kalle

2015-01-01

A disintegrin and metalloproteinases (ADAMs) constitute a protein family essential for extracellular signaling and regulation of cell adhesion. Catalytic activity of ADAMs and their predicted potential for Src-homology 3 (SH3) domain binding show a strong correlation. Here we present a comprehensive characterization of SH3 binding capacity and preferences of the catalytically active ADAMs 8, 9, 10, 12, 15, 17, and 19. Our results revealed several novel interactions, and also confirmed many previously reported ones. Many of the identified SH3 interaction partners were shared by several ADAMs, whereas some were ADAM-specific. Most of the ADAM-interacting SH3 proteins were adapter proteins or kinases, typically associated with sorting and endocytosis. Novel SH3 interactions revealed in this study include TOCA1 and CIP4 as preferred partners of ADAM8, and RIMBP1 as a partner of ADAM19. Our results suggest that common as well as distinct mechanisms are involved in regulation and execution of ADAM signaling, and provide a useful framework for addressing the pathways that connect ADAMs to normal and aberrant cell behavior. PMID:25825872

Reliable Refuge: Two Sky Island Scorpion Species Select Larger, Thermally Stable Retreat Sites.

PubMed

Becker, Jamie E; Brown, Christopher A

2016-01-01

Sky island scorpions shelter under rocks and other surface debris, but, as with other scorpions, it is unclear whether these species select retreat sites randomly. Furthermore, little is known about the thermal preferences of scorpions, and no research has been done to identify whether reproductive condition might influence retreat site selection. The objectives were to (1) identify physical or thermal characteristics for retreat sites occupied by two sky island scorpions (Vaejovis cashi Graham 2007 and V. electrum Hughes 2011) and those not occupied; (2) determine whether retreat site selection differs between the two study species; and (3) identify whether thermal selection differs between species and between gravid and non-gravid females of the same species. Within each scorpion's habitat, maximum dimensions of rocks along a transect line were measured and compared to occupied rocks to determine whether retreat site selection occurred randomly. Temperature loggers were placed under a subset of occupied and unoccupied rocks for 48 hours to compare the thermal characteristics of these rocks. Thermal gradient trials were conducted before parturition and after dispersal of young in order to identify whether gravidity influences thermal preference. Vaejovis cashi and V. electrum both selected larger retreat sites that had more stable thermal profiles. Neither species appeared to have thermal preferences influenced by reproductive condition. However, while thermal selection did not differ among non-gravid individuals, gravid V. electrum selected warmer temperatures than its gravid congener. Sky island scorpions appear to select large retreat sites to maintain thermal stability, although biotic factors (e.g., competition) could also be involved in this choice. Future studies should focus on identifying the various biotic or abiotic factors that could influence retreat site selection in scorpions, as well as determining whether reproductive condition affects thermal selection in other arachnids.

Site survey for optimum location of Optical Communication Experimental Facility

NASA Technical Reports Server (NTRS)

1968-01-01

Site survey was made to determine the optimum location for an Optical Communication Experimental Facility /OCEF/ and to recommend several sites, graded according to preference. A site was desired which could perform two-way laser communication with a spacecraft and laser tracking with a minimum of interruption by weather effects.

Enhanced magnetization in VxFe3-xO4 nanoparticles

NASA Astrophysics Data System (ADS)

Pool, V. L.; Kleb, M. T.; Chorney, C. L.; Arenholz, E.; Idzerda, Y. U.

2015-12-01

Nanoparticles of VxFe3-xO4 with up to 33% vanadium doping (x=0 to 1) and a 9 nm diameter are investigated in order to determine the site preference of the vanadium and the magnetic behavior of the nanoparticles. The iron and vanadium L23-edge X-ray absorption spectroscopy (XAS) and X-ray magnetic circular dichroism (MCD) spectra are used to identify that vanadium initially substitutes into the tetrahedral iron site as V3+ and that the average iron moment is observed to increase with vanadium concentration up to 12.5% (x=.375). When the vanadium incorporation exceeds 12.5%, the XAS and MCD show that the vanadium begins substituting as V2+ in the octahedral coordination. This coincides with a rapid reduction of the average moment to zero by 25% (x=.75). The frequency-dependent alternating-current magnetic susceptibility (ACMS) displays a substantial increase in blocking temperature with vanadium concentration and indicated substantial variation in the strength of inter-particle interactions.

Formation of Supported Graphene Oxide: Evidence for Enolate Species

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

Novotny, Zbynek; Nguyen, Manh-Thuong; Netzer, Falko P.

Graphene oxides are promising materials for novel electronic devices or anchoring of the active sites for catalytic applications. Here we focus on understanding the oxygen binding on different regions of graphene (Gr) on Ru(0001). Differences in the Gr/Ru lattices result in the superstructure, which offers an array of distinct adsorption sites. We employ scanning tunneling microscopy and density functional theory to map out the chemical identity and stability of prepared oxygen functionalities in different Gr regions. We demonstrate that in the regions that are close to the metal substrate, the terminally-bonded enolate groups are strongly preferred over bridge-bonded epoxy configurations.more » No oxygen species are observed on the graphene regions that are far from the underlying Ru, indicating their low relative stability. This study provides a clear fundamental basis for understanding the structural and electronic factors that affect the stability of enolate and epoxy species as a function of Gr/Ru interactions.« less

Rotation and diffusion of naphthalene on Pt(111)

NASA Astrophysics Data System (ADS)

Kolsbjerg, E. L.; Goubert, G.; McBreen, P. H.; Hammer, B.

2018-03-01

The behavior of naphthalene on Pt(111) surfaces is studied by combining insight from scanning tunneling microscopy (STM) and van der Waals enabled density functional theory. Adsorption, diffusion, and rotation are investigated by a series of variable temperature STM experiments revealing naphthalene ability to rotate on-site with ease with a rotational barrier of 0.69 eV. Diffusion to neighbouring sites is found to be more difficult. The experimental results are in good agreement with the theoretical investigations which confirm that the barrier for diffusion is slightly higher than the one for rotation. The theoretical barriers for rotation and translation are found to be 0.75 and 0.78 eV, respectively. An automatic mapping of the possible diffusion pathways reveals very detailed diffusion paths with many small local minima that would have been practically impossible to find manually. This automated procedure provides detailed insight into the preferred diffusion pathways that are important for our understanding of molecule-substrate interactions.

Controllable self-assembly of sodium caseinate with a zwitterionic vitamin-derived bolaamphiphile.

PubMed

Sun, Li-Hui; Sun, Yu-Long; Yang, Li-Jun; Zhang, Jian; Chen, Zhong-Xiu

2013-11-06

The control of self-assembly of sodium caseinate (SC) including the formation of mixed layers, microspheres, or nanoparticles is highly relevant to the microstructure of food and the design of promising drug delivery systems. In this paper, we designed a structure-switchable zwitterionic bolaamphiphile, 1,12-diaminododecanediorotate (DDO), from orotic acid, which has special binding sites and can guide the self-assembly of SC. Complexation between SC and DDO was investigated using dynamic light scattering, transmission electron microscopy, differential scanning calorimetry, and fluorescence spectra measurements. Monomeric DDO was bound to the negatively charged sites on the SC micelle and made the structure of SC more compact with decreased electrostatic repulsion between the head groups. Vesicular DDO led to reassociation of vesicles with enlarged size via preferable hydrophobic interactions. Moreover, the aggregation between SC and DDO was found to be temperature-dependent and reversible. This research provides an effective way to control the reversible self-assembly of SC by the zwitterionic vitamin-derived bolaamphiphile.

Agent based models for wealth distribution with preference in interaction

NASA Astrophysics Data System (ADS)

Goswami, Sanchari; Sen, Parongama

2014-12-01

We propose a set of conservative models in which agents exchange wealth with a preference in the choice of interacting agents in different ways. The common feature in all the models is that the temporary values of financial status of agents is a deciding factor for interaction. Other factors which may play important role are past interactions and wealth possessed by individuals. Wealth distribution, network properties and activity are the main quantities which have been studied. Evidence of phase transitions and other interesting features are presented. The results show that certain observations of the real economic system can be reproduced by the models.

Recorded interactive seminars and follow-up discussions as an effective method for distance learning.

PubMed

Miller, Kenneth T; Hannum, Wallace M; Proffit, William R

2011-03-01

Previous studies have suggested that, although orthodontic residents prefer to be live and interactive in a seminar, they learn almost as much when watching a previously recorded interactive seminar and following up with live discussion. Our objective was to test the effectiveness and acceptability of using previously recorded interactive seminars and different types of live follow-up discussions. Residents at schools participating from a distance completed preseminar readings and at their convenience watched streaming video of some or all recordings of 4 interactive seminar sequences consisting of 6 seminars each. Afterward, distant residents participated in 1 of 4 types of interaction: local follow-up discussion, videoconference, teleconference, and no discussion. The effectiveness of the seminar sequences was tested by pretest and posttest scores. Acceptability was evaluated from ratings of aspects of the seminar and discussion experience. Open-ended questions allowed residents to express what they liked and to suggest changes in their experiences. In each seminar sequence, test scores of schools participating through recordings and follow-up discussions improved more than those participating live and interactive. After viewing, residents preferred local follow-up discussion, which was not statistically different from participating live and interactive both locally and from a distance. Videoconference and teleconference discussions were both more acceptable to residents than no follow-up discussion, which was found to be significantly below all methods tested. When residents are live and interactive in a seminar, there does not appear to be a significant difference between being local vs at a distance. Recorded interactive seminars with follow-up discussions are also an effective and acceptable method of distance learning. Residents preferred local follow-up discussion, but, at a distance, they preferred videoconference to both teleconference and no discussion. Copyright © 2011 American Association of Orthodontists. Published by Mosby, Inc. All rights reserved.

Sandhill crane roost selection, human disturbance, and forage resources

USGS Publications Warehouse

Pearse, Aaron T.; Krapu, Gary; Brandt, David

2017-01-01

Sites used for roosting represent a key habitat requirement for many species of birds because availability and quality of roost sites can influence individual fitness. Birds select roost sites based on numerous factors, requirements, and motivations, and selection of roosts can be dynamic in time and space because of various ecological and environmental influences. For sandhill cranes (Antigone canadensis) at their main spring-staging area along the Platte River in south-central Nebraska, USA, past investigations of roosting cranes focused on physical channel characteristics related to perceived security as motivating roost distribution. We used 6,310 roost sites selected by 313 sandhill cranes over 5 spring migration seasons (2003–2007) to quantify resource selection functions of roost sites on the central Platte River using a discrete choice analysis. Sandhill cranes generally showed stronger selection for wider channels with shorter bank vegetation situated farther from potential human disturbance features such as roads, bridges, and dwellings. Furthermore, selection for roost sites with preferable physical characteristics (wide channels with short bank vegetation) was more resilient to nearby disturbance features than more narrow channels with taller bank vegetation. The amount of cornfields surrounding sandhill crane roost sites positively influenced relative probability of use but only for more narrow channels < 100 m and those with shorter bank vegetation. We confirmed key resource features that sandhill cranes selected at river channels along the Platte River, and after incorporating spatial variation due to human disturbance, our understanding of roost site selection was more robust, providing insights on how disturbance may interact with physical habitat features. Managers can use information on roost-site selection when developing plans to increase probability of crane use at existing roost sites and to identify new areas for potential use if existing sites become limited.

Thin film composition with biological substance and method of making

DOEpatents

Campbell, Allison A.; Song, Lin

1999-01-01

The invention provides a thin-film composition comprising an underlying substrate of a first material including a plurality of attachment sites; a plurality of functional groups chemically attached to the attachment sites of the underlying substrate; and a thin film of a second material deposited onto the attachment sites of the underlying substrate, and a biologically active substance deposited with the thin-film. Preferably the functional groups are attached to a self assembling monolayer attached to the underlying substrate. Preferred functional groups attached to the underlying substrate are chosen from the group consisting of carboxylates, sulfonates, phosphates, optionally substituted, linear or cyclo, alkyl, alkene, alkyne, aryl, alkylaryl, amine, hydroxyl, thiol, silyl, phosphoryl, cyano, metallocenyl, carbonyl, and polyphosphate. Preferred materials for the underlying substrate are selected from the group consisting of a metal, a metal alloy, a plastic, a polymer, a proteic film, a membrane, a glass or a ceramic. The second material is selected from the group consisting of inorganic crystalline structures, inorganic amorphus structures, organic crystalline structures, and organic amorphus structures. Preferred second materials are phosphates, especially calcium phosphates and most particularly calcium apatite. The biologically active molecule is a protein, peptide, DNA segment, RNA segment, nucleotide, polynucleotide, nucleoside, antibiotic, antimicrobal, radioisotope, chelated radioisotope, chelated metal, metal salt, anti-inflamatory, steriod, nonsteriod anti-inflammatory, analgesic, antihistamine, receptor binding agent, or chemotherapeutic agent, or other biologically active material. Preferably the biologically active molecule is an osteogenic factor the compositions listed above.

The molecular mechanism of flop-selectivity and subsite recognition for an AMPA receptor allosteric modulator: Structures of GluA2 and GluA3 complexed with PEPA

PubMed Central

Ahmed, Ahmed H.; Ptak, Christopher P.; Oswald, Robert E.

2011-01-01

Glutamate receptors are important potential drug targets for cognitive enhancement and the treatment of schizophrenia in part because they are the most prevalent excitatory neurotransmitter receptors in the vertebrate central nervous system. One approach to the application of therapeutic agents to the AMPA subtype of glutamate receptors is the use of allosteric modulators, which promote dimerization by binding to a dimer interface thereby reducing desensitization and deactivation. AMPA receptors exist in two alternatively spliced variants (flip and flop) that differ in desensitization and receptor activation profiles. Most of the structural information on modulators of the AMPA receptor target the flip subtype. We report here the crystal structure of the flop-selective allosteric modulator, PEPA, bound to the binding domains of the GluA2 and GluA3 flop isoforms of AMPA receptors. Specific hydrogen bonding patterns can explain the preference for the flop isoform. This includes a bidentate hydrogen bonding pattern between PEPA and N754 of the flop isoforms of GluA2 and GluA3 (the corresponding position in the flip isoform is S754). Comparison with other allosteric modulators provides a framework for the development of new allosteric modulators with preferences for either the flip or flop isoforms. In addition to interactions with N/S754, specific interactions of the sulfonamide with conserved residues in the binding site are characteristics of a number of allosteric modulators. These, in combination, with variable interactions with five subsites on the binding surface lead to different stoichiometries, orientations within the binding pockets, and functional outcomes. PMID:20199107

Comparative studies on the human serum albumin binding of the clinically approved EGFR inhibitors gefitinib, erlotinib, afatinib, osimertinib and the investigational inhibitor KP2187.

PubMed

Dömötör, Orsolya; Pelivan, Karla; Borics, Attila; Keppler, Bernhard K; Kowol, Christian R; Enyedy, Éva A

2018-05-30

Binding interactions between human serum albumin (HSA) and four approved epidermal growth factor receptor (EGFR) inhibitors gefitinib (GEF), erlotinib (ERL), afatinib (AFA), osimertinib (OSI), as well as the experimental drug KP2187, were investigated by means of spectrofluorometric and molecular modelling methods. Steady-state and time resolved spectrofluorometric techniques were carried out, including direct quenching of protein fluorescence and site marker displacement measurements. Proton dissociation processes and solvent dependent fluorescence properties were investigated as well. The EGFR inhibitors were predominantly presented in their single protonated form (HL + ) at physiological pH except ERL, which is charge-neutral. Significant solvent dependent fluorescence properties were found for GEF, ERL and KP2187, namely their emission spectra show strong dependence on the polarity and the hydrogen bonding ability of the solvents. The inhibitors proved to be bound at site I of HSA (in subdomain IIA) in a weak-to-moderate fashion (logK' 3.9-4.9) using spectrofluorometry. OSI (logK' 4.3) and KP2187 can additionally bind in site II (in subdomain IIIA), while GEF, ERL and AFA clearly show no interaction here. Docking methods qualitatively confirmed binding site preferences of compounds GEF and KP2187, and indicated that they probably bind to HSA in their neutral forms. Binding constants calculated on the basis of the various experimental data indicate a weak-to-moderate binding on HSA, only OSI exhibits somewhat higher affinity towards this protein. However, model calculations performed at physiological blood concentrations of HSA resulted in high (ca. 90%) bound fractions for the inhibitors, highlighting the importance of plasma protein binding. Copyright © 2018 Elsevier B.V. All rights reserved.

Impact of arterial access site on outcomes after primary percutaneous coronary intervention: prespecified subgroup analysis from the EUROMAX trial.

PubMed

Hamon, Martial; Coste, Pierre; Van't Hof, Arnoud; Ten Berg, Jurrien; Clemmensen, Peter; Tabone, Xavier; Benamer, Hakim; Kristensen, Steen D; Cavallini, Claudio; Marzocchi, Antonio; Hamm, Christian; Kanic, Vojko; Bernstein, Debra; Anthopoulos, Prodromos; Deliargyris, Efthymios N; Steg, Philippe Gabriel

2015-06-01

In European Ambulance Acute Coronary Syndrome Angiography (EUROMAX), bivalirudin improved 30-day clinical outcomes with reduced major bleeding compared with heparins plus optional glycoprotein IIb/IIIa inhibitors. We assessed whether choice of access site (radial or femoral) had an impact on 30-day outcomes and whether it interacted with the benefit of bivalirudin. In EUROMAX, choice of arterial access was left to operator discretion. Overall, 47% of patients underwent radial and 53% femoral access. Baseline risk was higher in the femoral access group. Unadjusted proportions for the primary outcome (death or noncoronary artery bypass graft protocol major bleeding at 30 days) were lower with radial access, however, without differences in major or major plus minor bleeding proportions. After multivariable adjustment, ischemic outcomes were no longer different between access site groups, except for a lower risk of stroke in radial patients. Bivalirudin was associated with lower proportions of the primary outcome in both the radial (odds ratio, 0.58; 95% CI, 0.33-1.03; P=0.058) and the femoral groups (odds ratio, 0.59; 95% CI, 0.37-0.93; P=0.022; interaction P=0.97). Bleeding was significantly lower in the bivalirudin group both in the radial- and femoral-treated patients but no significant difference was observed in ischemic outcomes. In multivariable analysis, bivalirudin emerged as the only independent predictor of reduced major bleeding (odds ratio, 0.45; 95% CI, 0.27-0.74; P=0.002). In this prespecified analysis from EUROMAX, radial access was preferred in lower risk patients and did not improve clinical outcomes. Bivalirudin was associated with less bleeding irrespective of access site. URL: http://www.clinicaltrials.gov. Unique identifier: NCT01087723. © 2015 American Heart Association, Inc.

Quantifying Preferences for the Natural World Using Monetary and Nonmonetary Assessments of Value

PubMed Central

DALLIMER, MARTIN; TINCH, DUGALD; HANLEY, NICK; IRVINE, KATHERINE N; ROUQUETTE, JAMES R; WARREN, PHILIP H; MALTBY, LORRAINE; GASTON, KEVIN J; ARMSWORTH, PAUL R

2014-01-01

Given that funds for biodiversity conservation are limited, there is a need to understand people’s preferences for its different components. To date, such preferences have largely been measured in monetary terms. However, how people value biodiversity may differ from economic theory, and there is little consensus over whether monetary metrics are always appropriate or the degree to which other methods offer alternative and complementary perspectives on value. We used a choice experiment to compare monetary amounts recreational visitors to urban green spaces were willing to pay for biodiversity enhancement (increases in species richness for birds, plants, and aquatic macroinvertebrates) with self-reported psychological gains in well-being derived from visiting the same sites. Willingness-to-pay (WTP) estimates were significant and positive, and respondents reported high gains in well-being across 3 axes derived from environmental psychology theories (reflection, attachment, continuity with past). The 2 metrics were broadly congruent. Participants with above-median self-reported well-being scores were willing to pay significantly higher amounts for enhancing species richness than those with below-median scores, regardless of taxon. The socio-economic and demographic background of participants played little role in determining either their well-being or the probability of choosing a paying option within the choice experiment. Site-level environmental characteristics were only somewhat related to WTP, but showed strong associations with self-reported well-being. Both approaches are likely to reflect a combination of the environmental properties of a site and unobserved individual preference heterogeneity for the natural world. Our results suggest that either metric will deliver mutually consistent results in an assessment of environmental preferences, although which approach is preferable depends on why one wishes to measure values for the natural world. PMID:24372643

Site preference of ternary alloying additions to NiTi: Fe, Pt, Pd, Au, Al, Cu, Zr and Hf

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Noebe, Ronald D.; Mosca, Hugo O.

2004-01-01

Atomistic modeling of the site substitution behavior of Pd in NiTi (J. Alloys and Comp. (2004), in press) has been extended to examine the behavior of several other alloying additions, namely, Fe, Pt, Au, Al, Cu, Zr and Hf in this important shape memory alloy. It was found that all elements, to a varying degree, displayed absolute preference for available sites in the deficient sublattice. How- ever, the energetics of the different substitutional schemes, coupled with large scale simulations indicate that the general trend in all cases is for the ternary addition to want to form stronger ordered structures with Ti.

Veterans' voices: use of the American Customer Satisfaction Index (ACSI) Survey to identify My HealtheVet personal health record users' characteristics, needs, and preferences.

PubMed

Nazi, Kim M

2010-01-01

Consumer research reveals considerable interest in the use of Personal Health Records (PHRs), yet adoption remains relatively low. Both adopters and nonadopters represent important perspectives from which to understand this paradox. This study focuses on direct feedback from adopters obtained using the American Customer Satisfaction Index (ACSI) survey on the My HealtheVet PHR portal (http://www.myhealth.va.gov) of the Veterans Health Administration (VHA). The results represent a source of direct feedback with which to better understand veterans' needs and preferences. The ACSI Survey was implemented in October 2007 to measure satisfaction and elicit information about characteristics and preferences of My HealtheVet PHR adopters. The data represent a continuous random sample of site visitors who have navigated at least four pages on the site. A total of 100 617 surveys were completed (17.2%). Satisfaction with My HealtheVet is high (8.3/10.0), and users are highly likely to return to the site (8.6/10.0) and recommend the site to other veterans (9.1/10.0). The majority of system adopters are male (91%), between the ages of 51 and 70 (68%), and served in the Vietnam War (60%). Most veterans currently visit the site to utilize pharmacy-related features. VHA has used the ACSI to monitor satisfaction, and to better understand the characteristics, needs, and preferences of early adopters. The data provide an important source of direct feedback to inform program development. Future research will include monitoring the impact of enhancements and new features on satisfaction, and conducting additional research with nonadopters to identify barriers to adoption and use.

Veterans' voices: use of the American Customer Satisfaction Index (ACSI) Survey to identify My HealtheVet personal health record users' characteristics, needs, and preferences

PubMed Central

2010-01-01

Background Consumer research reveals considerable interest in the use of Personal Health Records (PHRs), yet adoption remains relatively low. Both adopters and nonadopters represent important perspectives from which to understand this paradox. Objective This study focuses on direct feedback from adopters obtained using the American Customer Satisfaction Index (ACSI) survey on the My HealtheVet PHR portal (http://www.myhealth.va.gov) of the Veterans Health Administration (VHA). The results represent a source of direct feedback with which to better understand veterans' needs and preferences. Methods The ACSI Survey was implemented in October 2007 to measure satisfaction and elicit information about characteristics and preferences of My HealtheVet PHR adopters. The data represent a continuous random sample of site visitors who have navigated at least four pages on the site. A total of 100 617 surveys were completed (17.2%). Results Satisfaction with My HealtheVet is high (8.3/10.0), and users are highly likely to return to the site (8.6/10.0) and recommend the site to other veterans (9.1/10.0). The majority of system adopters are male (91%), between the ages of 51 and 70 (68%), and served in the Vietnam War (60%). Most veterans currently visit the site to utilize pharmacy-related features. Conclusion VHA has used the ACSI to monitor satisfaction, and to better understand the characteristics, needs, and preferences of early adopters. The data provide an important source of direct feedback to inform program development. Future research will include monitoring the impact of enhancements and new features on satisfaction, and conducting additional research with nonadopters to identify barriers to adoption and use. PMID:20190065

Rationality in collective decision-making by ant colonies

PubMed Central

Edwards, Susan C.; Pratt, Stephen C.

2009-01-01

Economic models of animal behaviour assume that decision-makers are rational, meaning that they assess options according to intrinsic fitness value and not by comparison with available alternatives. This expectation is frequently violated, but the significance of irrational behaviour remains controversial. One possibility is that irrationality arises from cognitive constraints that necessitate short cuts like comparative evaluation. If so, the study of whether and when irrationality occurs can illuminate cognitive mechanisms. We applied this logic in a novel setting: the collective decisions of insect societies. We tested for irrationality in colonies of Temnothorax ants choosing between two nest sites that varied in multiple attributes, such that neither site was clearly superior. In similar situations, individual animals show irrational changes in preference when a third relatively unattractive option is introduced. In contrast, we found no such effect in colonies. We suggest that immunity to irrationality in this case may result from the ants’ decentralized decision mechanism. A colony's choice does not depend on site comparison by individuals, but instead self-organizes from the interactions of multiple ants, most of which are aware of only a single site. This strategy may filter out comparative effects, preventing systematic errors that would otherwise arise from the cognitive limitations of individuals. PMID:19625319

A pilot study for robot appearance preferences among high-functioning individuals with autism spectrum disorder: Implications for therapeutic use

PubMed Central

Warren, Zachary; Muramatsu, Taro; Yoshikawa, Yuichiro; Matsumoto, Yoshio; Miyao, Masutomo; Nakano, Mitsuko; Mizushima, Sakae; Wakita, Yujin; Ishiguro, Hiroshi; Mimura, Masaru; Minabe, Yoshio; Kikuchi, Mitsuru

2017-01-01

Recent rapid technological advances have enabled robots to fulfill a variety of human-like functions, leading researchers to propose the use of such technology for the development and subsequent validation of interventions for individuals with autism spectrum disorder (ASD). Although a variety of robots have been proposed as possible therapeutic tools, the physical appearances of humanoid robots currently used in therapy with these patients are highly varied. Very little is known about how these varied designs are experienced by individuals with ASD. In this study, we systematically evaluated preferences regarding robot appearance in a group of 16 individuals with ASD (ages 10–17). Our data suggest that there may be important differences in preference for different types of robots that vary according to interaction type for individuals with ASD. Specifically, within our pilot sample, children with higher-levels of reported ASD symptomatology reported a preference for specific humanoid robots to those perceived as more mechanical or mascot-like. The findings of this pilot study suggest that preferences and reactions to robotic interactions may vary tremendously across individuals with ASD. Future work should evaluate how such differences may be systematically measured and potentially harnessed to facilitate meaningful interactive and intervention paradigms. PMID:29028837

Air electrode composition for solid oxide fuel cell

DOEpatents

Kuo, Lewis; Ruka, Roswell J.; Singhal, Subhash C.

1999-01-01

An air electrode composition for a solid oxide fuel cell is disclosed. The air electrode material is based on lanthanum manganite having a perovskite-like crystal structure ABO.sub.3. The A-site of the air electrode composition comprises a mixed lanthanide in combination with rare earth and alkaline earth dopants. The B-site of the composition comprises Mn in combination with dopants such as Mg, Al, Cr and Ni. The mixed lanthanide comprises La, Ce, Pr and, optionally, Nd. The rare earth A-site dopants preferably comprise La, Nd or a combination thereof, while the alkaline earth A-site dopant preferably comprises Ca. The use of a mixed lanthanide substantially reduces raw material costs in comparison with compositions made from high purity lanthanum starting materials. The amount of the A-site and B-site dopants is controlled in order to provide an air electrode composition having a coefficient of thermal expansion which closely matches that of the other components of the solid oxide fuel cell.

Air electrode composition for solid oxide fuel cell

DOEpatents

Kuo, L.; Ruka, R.J.; Singhal, S.C.

1999-08-03

An air electrode composition for a solid oxide fuel cell is disclosed. The air electrode material is based on lanthanum manganite having a perovskite-like crystal structure ABO{sub 3}. The A-site of the air electrode composition comprises a mixed lanthanide in combination with rare earth and alkaline earth dopants. The B-site of the composition comprises Mn in combination with dopants such as Mg, Al, Cr and Ni. The mixed lanthanide comprises La, Ce, Pr and, optionally, Nd. The rare earth A-site dopants preferably comprise La, Nd or a combination thereof, while the alkaline earth A-site dopant preferably comprises Ca. The use of a mixed lanthanide substantially reduces raw material costs in comparison with compositions made from high purity lanthanum starting materials. The amount of the A-site and B-site dopants is controlled in order to provide an air electrode composition having a coefficient of thermal expansion which closely matches that of the other components of the solid oxide fuel cell. 3 figs.

Structure-wise discrimination of cytosine, thymine, and uracil by proteins in terms of their nonbonded interactions.

PubMed

Usha, S; Selvaraj, S

2014-01-01

The molecular recognition and discrimination of very similar ligand moieties by proteins are important subjects in protein-ligand interaction studies. Specificity in the recognition of molecules is determined by the arrangement of protein and ligand atoms in space. The three pyrimidine bases, viz. cytosine, thymine, and uracil, are structurally similar, but the proteins that bind to them are able to discriminate them and form interactions. Since nonbonded interactions are responsible for molecular recognition processes in biological systems, our work attempts to understand some of the underlying principles of such recognition of pyrimidine molecular structures by proteins. The preferences of the amino acid residues to contact the pyrimidine bases in terms of nonbonded interactions; amino acid residue-ligand atom preferences; main chain and side chain atom contributions of amino acid residues; and solvent-accessible surface area of ligand atoms when forming complexes are analyzed. Our analysis shows that the amino acid residues, tyrosine and phenyl alanine, are highly involved in the pyrimidine interactions. Arginine prefers contacts with the cytosine base. The similarities and differences that exist between the interactions of the amino acid residues with each of the three pyrimidine base atoms in our analysis provide insights that can be exploited in designing specific inhibitors competitive to the ligands.

Mechanism of conformational coupling in SecA: Key role of hydrogen-bonding networks and water interactions.

PubMed

Milenkovic, Stefan; Bondar, Ana-Nicoleta

2016-02-01

SecA uses the energy yielded by the binding and hydrolysis of adenosine triphosphate (ATP) to push secretory pre-proteins across the plasma membrane in bacteria. Hydrolysis of ATP occurs at the nucleotide-binding site, which contains the conserved carboxylate groups of the DEAD-box helicases. Although crystal structures provide valuable snapshots of SecA along its reaction cycle, the mechanism that ensures conformational coupling between the nucleotide-binding site and the other domains of SecA remains unclear. The observation that SecA contains numerous hydrogen-bonding groups raises important questions about the role of hydrogen-bonding networks and hydrogen-bond dynamics in long-distance conformational couplings. To address these questions, we explored the molecular dynamics of SecA from three different organisms, with and without bound nucleotide, in water. By computing two-dimensional hydrogen-bonding maps we identify networks of hydrogen bonds that connect the nucleotide-binding site to remote regions of the protein, and sites in the protein that respond to specific perturbations. We find that the nucleotide-binding site of ADP-bound SecA has a preferred geometry whereby the first two carboxylates of the DEAD motif bridge via hydrogen-bonding water. Simulations of a mutant with perturbed ATP hydrolysis highlight the water-bridged geometry as a key structural element of the reaction path. Copyright © 2015. Published by Elsevier B.V.

Investigation of Cr substitution in Co ferrite (CoCrxFe2-xO4) using Mossbauer spectroscopy

NASA Astrophysics Data System (ADS)

Krieble, K.; Lo, C. C. H.; Melikhov, Y.; Snyder, J. E.

2006-04-01

Substitution of other metals for Fe in cobalt ferrite has been proposed as a method to tailor the magnetic and magnetoelastic properties for sensor and actuator applications [H. Zheng et al., Science 303, 661 (2004)]. However, to understand the effect of Cr substitution, one needs atomic-level information on the local environments and interactions of the transition-metal ions. In this study, Mossbauer spectroscopy was used to investigate the local environments of the Fe atoms in these materials. A series of five powder samples with compositions CoCrxFe2-xO4 (x=0.0 to 0.8) was investigated using transmission geometry. Results show two distinct six-line hyperfine patterns, indicating Fe in A and B spinel sites. Increasing Cr concentration is seen to decrease the hyperfine field strength for both A and B sites, as well as increasing the width of those distributions. Results for Cr substitution show generally similar behavior to a prior study using Mn; however, Cr substitution has more pronounced effects: the hyperfine fields decrease and distribution widths increase at greater rates for Cr substitution, and the differences between A and B site behavior are more pronounced. Results are consistent with a model in which Cr has an even stronger B-site preference than Mn, and displaces more of the Co from the B to the A sites.

Metabolite exchange between microbiome members produces compounds that influence Drosophila behavior

PubMed Central

Fischer, Caleb N; Trautman, Eric P; Crawford, Jason M; Stabb, Eric V; Handelsman, Jo; Broderick, Nichole A

2017-01-01

Animals host multi-species microbial communities (microbiomes) whose properties may result from inter-species interactions; however, current understanding of host-microbiome interactions derives mostly from studies in which elucidation of microbe-microbe interactions is difficult. In exploring how Drosophila melanogaster acquires its microbiome, we found that a microbial community influences Drosophila olfactory and egg-laying behaviors differently than individual members. Drosophila prefers a Saccharomyces-Acetobacter co-culture to the same microorganisms grown individually and then mixed, a response mainly due to the conserved olfactory receptor, Or42b. Acetobacter metabolism of Saccharomyces-derived ethanol was necessary, and acetate and its metabolic derivatives were sufficient, for co-culture preference. Preference correlated with three emergent co-culture properties: ethanol catabolism, a distinct volatile profile, and yeast population decline. Egg-laying preference provided a context-dependent fitness benefit to larvae. We describe a molecular mechanism by which a microbial community affects animal behavior. Our results support a model whereby emergent metabolites signal a beneficial multispecies microbiome. DOI: http://dx.doi.org/10.7554/eLife.18855.001 PMID:28068220

A method to improve visual similarity of breast masses for an interactive computer-aided diagnosis environment.

PubMed

Zheng, Bin; Lu, Amy; Hardesty, Lara A; Sumkin, Jules H; Hakim, Christiane M; Ganott, Marie A; Gur, David

2006-01-01

The purpose of this study was to develop and test a method for selecting "visually similar" regions of interest depicting breast masses from a reference library to be used in an interactive computer-aided diagnosis (CAD) environment. A reference library including 1000 malignant mass regions and 2000 benign and CAD-generated false-positive regions was established. When a suspicious mass region is identified, the scheme segments the region and searches for similar regions from the reference library using a multifeature based k-nearest neighbor (KNN) algorithm. To improve selection of reference images, we added an interactive step. All actual masses in the reference library were subjectively rated on a scale from 1 to 9 as to their "visual margins speculations". When an observer identifies a suspected mass region during a case interpretation he/she first rates the margins and the computerized search is then limited only to regions rated as having similar levels of spiculation (within +/-1 scale difference). In an observer preference study including 85 test regions, two sets of the six "similar" reference regions selected by the KNN with and without the interactive step were displayed side by side with each test region. Four radiologists and five nonclinician observers selected the more appropriate ("similar") reference set in a two alternative forced choice preference experiment. All four radiologists and five nonclinician observers preferred the sets of regions selected by the interactive method with an average frequency of 76.8% and 74.6%, respectively. The overall preference for the interactive method was highly significant (p < 0.001). The study demonstrated that a simple interactive approach that includes subjectively perceived ratings of one feature alone namely, a rating of margin "spiculation," could substantially improve the selection of "visually similar" reference images.

Color Preference Shifts in Preschool Children by Differential Sensory Conditioning

ERIC Educational Resources Information Center

Brick, Robert H.; Walls, Richard T.

1973-01-01

Ratings over five repeated measures and a two week follow-up indicated that color preferences shifted markedly, yielding the expected interaction. The racial implications of these findings are discussed. (Authors)

Melanocortin Receptor Agonists Facilitate Oxytocin-Dependent Partner Preference Formation in the Prairie Vole.

PubMed

Modi, Meera E; Inoue, Kiyoshi; Barrett, Catherine E; Kittelberger, Kara A; Smith, Daniel G; Landgraf, Rainer; Young, Larry J

2015-07-01

The central melanocortin (MC) system has been widely studied for its effects on food intake and sexual behavior. However, the MC system, and more specifically the MC4 receptor (MC4R), also interacts with neurochemical systems that regulate socioemotional behaviors, including oxytocin (OT) and dopamine. In monogamous prairie voles, OT and dopamine interact to promote partner preference formation, a laboratory measure of an enduring social bond between mates. Here we investigated the effects of MC receptor activation on partner preference formation in prairie voles, as well as the interaction between the MC and OT systems during this process. Peripheral administration of the brain penetrant MC3/4R receptor peptide agonist, Melanotan II (MTII), and the highly selective, small-molecule MC4R agonist, Pf-446687, enhanced partner preference formation in the prairie vole, but not in the non-monogamous meadow vole. MTII-induced partner preferences were enduring, as they were present 1 week after drug manipulation. The prosocial effects of MCR agonists may be mediated, in part, through modulation of OT, as coadministration of an OT receptor antagonist prevented MTII-induced partner preferences. MTII also selectively activated hypothalamic OT neurons and potentiated central OT release. As OT has been shown to enhance some aspects of social cognition in humans, our data suggest that the MC4R may be a viable therapeutic target for enhancing social function in psychiatric disorders, including autism spectrum disorders and schizophrenia, potentially through activation of the OT system.

Melanocortin Receptor Agonists Facilitate Oxytocin-Dependent Partner Preference Formation in the Prairie Vole

PubMed Central

Modi, Meera E; Inoue, Kiyoshi; Barrett, Catherine E; Kittelberger, Kara A; Smith, Daniel G; Landgraf, Rainer; Young, Larry J

2015-01-01

The central melanocortin (MC) system has been widely studied for its effects on food intake and sexual behavior. However, the MC system, and more specifically the MC4 receptor (MC4R), also interacts with neurochemical systems that regulate socioemotional behaviors, including oxytocin (OT) and dopamine. In monogamous prairie voles, OT and dopamine interact to promote partner preference formation, a laboratory measure of an enduring social bond between mates. Here we investigated the effects of MC receptor activation on partner preference formation in prairie voles, as well as the interaction between the MC and OT systems during this process. Peripheral administration of the brain penetrant MC3/4R receptor peptide agonist, Melanotan II (MTII), and the highly selective, small-molecule MC4R agonist, Pf-446687, enhanced partner preference formation in the prairie vole, but not in the non-monogamous meadow vole. MTII-induced partner preferences were enduring, as they were present 1 week after drug manipulation. The prosocial effects of MCR agonists may be mediated, in part, through modulation of OT, as coadministration of an OT receptor antagonist prevented MTII-induced partner preferences. MTII also selectively activated hypothalamic OT neurons and potentiated central OT release. As OT has been shown to enhance some aspects of social cognition in humans, our data suggest that the MC4R may be a viable therapeutic target for enhancing social function in psychiatric disorders, including autism spectrum disorders and schizophrenia, potentially through activation of the OT system. PMID:25652247

Variation in social relationships relates to song preferences and EGR1 expression in a female songbird.

PubMed

Schubloom, Hannah E; Woolley, Sarah C

2016-09-01

Social experiences can profoundly shape social behavior and the underlying neural circuits. Across species, the formation of enduring social relationships is associated with both neural and behavioral changes. However, it remains unclear how longer-term relationships between individuals influence brain and behavior. Here, we investigated how variation in social relationships relates to variation in female preferences for and neural responses to song in a pair-bonding songbird. We assessed variation in the interactions between individuals in male-female zebra finch pairs and found that female preferences for their mate's song were correlated with the degree of affiliation and amount of socially modulated singing, but not with the frequency of aggressive interactions. Moreover, variation in measures of pair quality and preference correlated with variation in the song-induced expression of EGR1, an immediate early gene related to neural activity and plasticity, in brain regions important for auditory processing and social behavior. For example, females with weaker preferences for their mate's song had greater EGR1 expression in the nucleus Taeniae, the avian homologue of the mammalian medial amygdala, in response to playback of their mate's courtship song. Our data indicate that the quality of social interactions within pairs relates to variation in song preferences and neural responses to ethologically relevant stimuli and lend insight into neural circuits sensitive to social information. © 2016 Wiley Periodicals, Inc. Develop Neurobiol 76: 1029-1040, 2016. © 2016 Wiley Periodicals, Inc.

Comprehensive Binary Interaction Mapping of SH2 Domains via Fluorescence Polarization Reveals Novel Functional Diversification of ErbB Receptors

PubMed Central

Ciaccio, Mark F.; Chuu, Chih-pin; Jones, Richard B.

2012-01-01

First-generation interaction maps of Src homology 2 (SH2) domains with receptor tyrosine kinase (RTK) phosphosites have previously been generated using protein microarray (PM) technologies. Here, we developed a large-scale fluorescence polarization (FP) methodology that was able to characterize interactions between SH2 domains and ErbB receptor phosphosites with higher fidelity and sensitivity than was previously achieved with PMs. We used the FP assay to query the interaction of synthetic phosphopeptides corresponding to 89 ErbB receptor intracellular tyrosine sites against 93 human SH2 domains and 2 phosphotyrosine binding (PTB) domains. From 358,944 polarization measurements, the affinities for 1,405 unique biological interactions were determined, 83% of which are novel. In contrast to data from previous reports, our analyses suggested that ErbB2 was not more promiscuous than the other ErbB receptors. Our results showed that each receptor displays unique preferences in the affinity and location of recruited SH2 domains that may contribute to differences in downstream signaling potential. ErbB1 was enriched versus the other receptors for recruitment of domains from RAS GEFs whereas ErbB2 was enriched for recruitment of domains from tyrosine and phosphatidyl inositol phosphatases. ErbB3, the kinase inactive ErbB receptor family member, was predictably enriched for recruitment of domains from phosphatidyl inositol kinases and surprisingly, was enriched for recruitment of domains from tyrosine kinases, cytoskeletal regulatory proteins, and RHO GEFs but depleted for recruitment of domains from phosphatidyl inositol phosphatases. Many novel interactions were also observed with phosphopeptides corresponding to ErbB receptor tyrosines not previously reported to be phosphorylated by mass spectrometry, suggesting the existence of many biologically relevant RTK sites that may be phosphorylated but below the detection threshold of standard mass spectrometry procedures. This dataset represents a rich source of testable hypotheses regarding the biological mechanisms of ErbB receptors. PMID:22973453

Non-Abelian vortex lattices

NASA Astrophysics Data System (ADS)

Tallarita, Gianni; Peterson, Adam

2018-04-01

We perform a numerical study of the phase diagram of the model proposed in [M. Shifman, Phys. Rev. D 87, 025025 (2013)., 10.1103/PhysRevD.87.025025], which is a simple model containing non-Abelian vortices. As per the case of Abrikosov vortices, we map out a region of parameter space in which the system prefers the formation of vortices in ordered lattice structures. These are generalizations of Abrikosov vortex lattices with extra orientational moduli in the vortex cores. At sufficiently large lattice spacing the low energy theory is described by a sum of C P (1 ) theories, each located on a vortex site. As the lattice spacing becomes smaller, when the self-interaction of the orientational field becomes relevant, only an overall rotation in internal space survives.

Social grooming among wild bonobos (Pan paniscus) at Wamba in the Luo Scientific Reserve, DR Congo, with special reference to the formation of grooming gatherings.

PubMed

Sakamaki, Tetsuya

2013-10-01

Chimpanzees (Pan troglodytes) groom in gatherings in which many individuals may be connected via multiple chains of grooming and they often exchange partners with each other. They sometimes groom another while receiving grooming; that is, one animal can play two roles (i.e., groomer and groomee) simultaneously. Although this feature of chimpanzees is notable from the viewpoint of the evolution of human sociality, information on our other closest living relative, the bonobo (Pan paniscus), is still lacking. In this study, I describe grooming interactions of bonobos at Wamba in the Luo Scientific Reserve, Democratic Republic of the Congo (DR Congo), with a particular focus on the formation of grooming gatherings. Like chimpanzees, the bonobos also performed mutual grooming (two individuals grooming each other simultaneously) and polyadic grooming (three or more individuals). However, unlike chimpanzees, these sessions lasted for only a short time. Bonobos rarely groomed another while receiving grooming. Because social grooming occurred not only in trees but also in open spaces, including treefall gaps, the conditions did not necessarily limit the opportunity to make multiple chains of grooming. However, bonobos also engaged in social grooming in different ways from chimpanzees; That is, many individuals were involved simultaneously at a site, in which they separated for dyadic grooming. Some cases clearly showed that bonobos preferred a third party not to join while grooming in a dyad, suggesting that bonobos have a preference for grooming in dyads and that immature individuals formed the preference that was shared among adults while growing up. Most members of the study group ranged together during the majority of the study period. Although bonobos show a fission-fusion grouping pattern, when group members frequently encounter one another on a daily basis, they may not be motivated to form multiple grooming chains at this site, as do chimpanzees.

[Genome-scale sequence data processing and epigenetic analysis of DNA methylation].

PubMed

Wang, Ting-Zhang; Shan, Gao; Xu, Jian-Hong; Xue, Qing-Zhong

2013-06-01

A new approach recently developed for detecting cytosine DNA methylation (mC) and analyzing the genome-scale DNA methylation profiling, is called BS-Seq which is based on bisulfite conversion of genomic DNA combined with next-generation sequencing. The method can not only provide an insight into the difference of genome-scale DNA methylation among different organisms, but also reveal the conservation of DNA methylation in all contexts and nucleotide preference for different genomic regions, including genes, exons, and repetitive DNA sequences. It will be helpful to under-stand the epigenetic impacts of cytosine DNA methylation on the regulation of gene expression and maintaining silence of repetitive sequences, such as transposable elements. In this paper, we introduce the preprocessing steps of DNA methylation data, by which cytosine (C) and guanine (G) in the reference sequence are transferred to thymine (T) and adenine (A), and cytosine in reads is transferred to thymine, respectively. We also comprehensively review the main content of the DNA methylation analysis on the genomic scale: (1) the cytosine methylation under the context of different sequences; (2) the distribution of genomic methylcytosine; (3) DNA methylation context and the preference for the nucleotides; (4) DNA- protein interaction sites of DNA methylation; (5) degree of methylation of cytosine in the different structural elements of genes. DNA methylation analysis technique provides a powerful tool for the epigenome study in human and other species, and genes and environment interaction, and founds the theoretical basis for further development of disease diagnostics and therapeutics in human.

Pedestrians' crossing behaviors and safety at unmarked roadway in China.

PubMed

Zhuang, Xiangling; Wu, Changxu

2011-11-01

Pedestrians' crossing out of crosswalks (unmarked roadway) contributed to many traffic accidents, but existing pedestrian studies mainly focus on crosswalk crossing in developed countries specifically. Field observation of 254 pedestrians at unmarked roadway in China showed that 65.7% of them did not look for vehicles after arriving at the curb. Those who did look and pay attention to the traffic did so for duration of time that followed an exponential distribution. Pedestrians preferred crossing actively in tentative ways rather than waiting passively. The waiting time at the curb, at the median, and at the roadway all followed exponential distributions. During crossing, all pedestrians looked at the oncoming vehicles. When interacting with these vehicles, 31.9% of them ran and 11.4% stepped backwards. Running pedestrians usually began running at the borderline rather than within the lanes. Pedestrians preferred safe to short paths and they crossed second half of the road with significantly higher speed. These behavioral patterns were rechecked at an additional site with 105 pedestrians and the results showed much accordance. In terms of safety, pedestrians who were middle aged, involved in bigger groups, looked at vehicles more often before crossing or interacted with buses rather than cars were safer while those running were more dangerous. Potential applications of these findings, including building accurate simulation models of pedestrians and education of drivers and pedestrians in developing countries were also discussed. Copyright © 2011 Elsevier Ltd. All rights reserved.

Employed Parents: Role Strain, Work Time, and Preferences for Working Less.

ERIC Educational Resources Information Center

Moen, Phyllis; Dempster-McClain, Donna I.

1987-01-01

Used 1977 Quality of Employment Survey data to examine work-time preferences of 224 dual-earner couples with children. Gender was significantly related to work-hour preferences for both self and spouse, with wish of wives to work fewer hours endorsed by husbands. Actual work time and gender interacted such that mothers working full-time preferred…

Four Characteristics of Facebook Activities for English Language Learning: A Study of Malaysian University Students' Needs and Preferences

ERIC Educational Resources Information Center

Kasuma, Shaidatul Akma Adi

2017-01-01

This paper identifies Malaysian university students' needs and preferences for online English language activities on a Facebook group that supports their formal learning. Two methods of data collection were employed; content analysis of the Facebook interactions, and semi structured interviews. Four main learning preferences or characteristics of…

A novel protein factor is required for use of distal alternative 5' splice sites in vitro.

PubMed Central

Harper, J E; Manley, J L

1991-01-01

Adenovirus E1A pre-mRNA was used as a model to examine alternative 5' splice site selection during in vitro splicing reactions. Strong preference for the downstream 13S 5' splice site over the upstream 12S or 9S 5' splice sites was observed. However, the 12S 5' splice site was used efficiently when a mutant pre-mRNA lacking the 13S 5' splice site was processed, and 12S splicing from this substrate was not reduced by 13S splicing from a separate pre-mRNA, demonstrating that 13S splicing reduced 12S 5' splice site selection through a bona fide cis-competition. DEAE-cellulose chromatography of nuclear extract yielded two fractions with different splicing activities. The bound fraction contained all components required for efficient splicing of simple substrates but was unable to utilize alternative 5' splice sites. In contrast, the flow-through fraction, which by itself was inactive, contained an activity required for alternative splicing and was shown to stimulate 12S and 9S splicing, while reducing 13S splicing, when added to reactions carried out by the bound fraction. Furthermore, the activity, which we have called distal splicing factor (DSF), enhanced utilization of an upstream 5' splice site on a simian virus 40 early pre-mRNA, suggesting that the factor acts in a position-dependent, substrate-independent fashion. Several lines of evidence are presented suggesting that DSF is a non-small nuclear ribonucleoprotein protein. Finally, we describe a functional interaction between DSF and ASF, a protein that enhances use of downstream 5' splice sites. Images PMID:1658620

Characterization and Prediction of Protein Phosphorylation Hotspots in Arabidopsis thaliana.

PubMed

Christian, Jan-Ole; Braginets, Rostyslav; Schulze, Waltraud X; Walther, Dirk

2012-01-01

The regulation of protein function by modulating the surface charge status via sequence-locally enriched phosphorylation sites (P-sites) in so called phosphorylation "hotspots" has gained increased attention in recent years. We set out to identify P-hotspots in the model plant Arabidopsis thaliana. We analyzed the spacing of experimentally detected P-sites within peptide-covered regions along Arabidopsis protein sequences as available from the PhosPhAt database. Confirming earlier reports (Schweiger and Linial, 2010), we found that, indeed, P-sites tend to cluster and that distributions between serine and threonine P-sites to their respected closest next P-site differ significantly from those for tyrosine P-sites. The ability to predict P-hotspots by applying available computational P-site prediction programs that focus on identifying single P-sites was observed to be severely compromised by the inevitable interference of nearby P-sites. We devised a new approach, named HotSPotter, for the prediction of phosphorylation hotspots. HotSPotter is based primarily on local amino acid compositional preferences rather than sequence position-specific motifs and uses support vector machines as the underlying classification engine. HotSPotter correctly identified experimentally determined phosphorylation hotspots in A. thaliana with high accuracy. Applied to the Arabidopsis proteome, HotSPotter-predicted 13,677 candidate P-hotspots in 9,599 proteins corresponding to 7,847 unique genes. Hotspot containing proteins are involved predominantly in signaling processes confirming the surmised modulating role of hotspots in signaling and interaction events. Our study provides new bioinformatics means to identify phosphorylation hotspots and lays the basis for further investigating novel candidate P-hotspots. All phosphorylation hotspot annotations and predictions have been made available as part of the PhosPhAt database at http://phosphat.mpimp-golm.mpg.de.

Spatial terrain analysis for matching native tree species to sites: a methodology

Treesearch

Robin N. Thwaites

2000-01-01

Predicting the distribution of preferable biophysical sites for three of the favored plantation species - Araucaria cunninghamii, Eucalyptus cloeziana, and Flindersia brayleyana is necessary for private land rehabilitation in tropical north Queensland. The distribution of these predicted sites is expressed in a spatial and...

Preliminary report on engineering geology of thirteen tunnel sites, Nevada Test Site

USGS Publications Warehouse

Wilmarth, Verl Richard; McKeown, Francis Alexander; Dobrovolny, Ernest

1958-01-01

Reconnaissance of 13 areas in and adjacent to Nevada Test Site was completed. Of the 13 areas, Forty Mile Canyon, South-central Shoshone Mountain, and Southeast Shoshone Mountain named in order of preference, offer many advantages for carrying on future underground nuclear explosions.

Site Occupation of Eu2+ in Ba2- xSr xSiO4 ( x = 0-1.9) and Origin of Improved Luminescence Thermal Stability in the Intermediate Composition.

PubMed

Lin, Litian; Ning, Lixin; Zhou, Rongfu; Jiang, Chunyan; Peng, Mingying; Huang, Yucheng; Chen, Jun; Huang, Yan; Tao, Ye; Liang, Hongbin

2018-06-18

Knowledge of site occupation of activators in phosphors is of essential importance for understanding and tailoring their luminescence properties by modifying the host composition. Relative site preference of Eu 2+ for the two distinct types of alkaline earth (AE) sites in Ba 1.9995- x Sr x Eu 0.0005 SiO 4 ( x = 0-1.9) is investigated based on photoluminescence measurements at low temperature. We found that Eu 2+ prefers to be at the 9-coordinated AE2 site at x = 0, 0.5, and 1.0, while at x = 1.5 and 1.9, it also occupies the 10-coordinated AE1 site with comparable preference, which is verified by density functional theory (DFT) calculations. Moreover, by combining low-temperature measurements of the heat capacity, the host band gap, and the Eu 2+ 4f 7 ground level position, the improved thermal stability of Eu 2+ luminescence in the intermediate composition ( x = 1.0) is interpreted as due to an enlarged energy gap between the emitting 5d level and the bottom of the host conduction band (CB), which results in a decreased nonradiative probability of thermal ionization of the 5d electron into the host CB. Radioluminescence properties of the samples under X-ray excitation are finally evaluated, suggesting a great potential scintillator application of the compound in the intermediate composition.

Behavioral interactions of penned red and arctic foxes

USGS Publications Warehouse

Rudzinski, D.R.; Graves, H.B.; Sargeant, A.B.; Storm, G.L.

1982-01-01

Expansion of the geographical distribution of red foxes (Vulpes vulpes) into the far north tundra region may lead to competition between arctic (Alopex lagopus) and red foxes for space and resources. Behavioral interactions between red and arctic foxes were evaluated during 9 trials conducted in a 4.05-ha enclosure near Woodworth, North Dakota. Each trial consisted of introducing a male-female pair of arctic foxes into the enclosure and allowing them to acclimate for approximately a week before releasing a female red fox into the enclosure, followed by her mate a few days later. In 8 of 9 trials, red foxes were dominant over arctic foxes during encounters. Activity of the arctic foxes decreased upon addition of red foxes. Arctic foxes tried unsuccessfully to defend preferred den, resting, and feeding areas. Even though the outcome of competition between red and arctic foxes in the Arctic is uncertain, the more aggressive red fox can dominate arctic foxes in direct competition for den sites and other limited resources.

Sequence-based design of bioactive small molecules that target precursor microRNAs.

PubMed

Velagapudi, Sai Pradeep; Gallo, Steven M; Disney, Matthew D

2014-04-01

Oligonucleotides are designed to target RNA using base pairing rules, but they can be hampered by poor cellular delivery and nonspecific stimulation of the immune system. Small molecules are preferred as lead drugs or probes but cannot be designed from sequence. Herein, we describe an approach termed Inforna that designs lead small molecules for RNA from solely sequence. Inforna was applied to all human microRNA hairpin precursors, and it identified bioactive small molecules that inhibit biogenesis by binding nuclease-processing sites (44% hit rate). Among 27 lead interactions, the most avid interaction is between a benzimidazole (1) and precursor microRNA-96. Compound 1 selectively inhibits biogenesis of microRNA-96, upregulating a protein target (FOXO1) and inducing apoptosis in cancer cells. Apoptosis is ablated when FOXO1 mRNA expression is knocked down by an siRNA, validating compound selectivity. Markedly, microRNA profiling shows that 1 only affects microRNA-96 biogenesis and is at least as selective as an oligonucleotide.

Sequence-based design of bioactive small molecules that target precursor microRNAs

PubMed Central

Velagapudi, Sai Pradeep; Gallo, Steven M.; Disney, Matthew D.

2014-01-01

Oligonucleotides are designed to target RNA using base pairing rules, however, they are hampered by poor cellular delivery and non-specific stimulation of the immune system. Small molecules are preferred as lead drugs or probes, but cannot be designed from sequence. Herein, we describe an approach termed Inforna that designs lead small molecules for RNA from solely sequence. Inforna was applied to all human microRNA precursors and identified bioactive small molecules that inhibit biogenesis by binding to nuclease processing sites (41% hit rate). Amongst 29 lead interactions, the most avid interaction is between a benzimidazole (1) and precursor microRNA-96. Compound 1 selectively inhibits biogenesis of microRNA-96, upregulating a protein target (FOXO1) and inducing apoptosis in cancer cells. Apoptosis is ablated when FOXO1 mRNA expression is knocked down by an siRNA, validating compound selectivity. Importantly, microRNA profiling shows that 1 only significantly effects microRNA-96 biogenesis and is more selective than an oligonucleotide. PMID:24509821

Spin lattices of walking droplets

NASA Astrophysics Data System (ADS)

Saenz, Pedro; Pucci, Giuseppe; Goujon, Alexis; Dunkel, Jorn; Bush, John

2017-11-01

We present the results of an experimental investigation of the spontaneous emergence of collective behavior in spin lattice of droplets walking on a vibrating fluid bath. The bottom topography consists of relatively deep circular wells that encourage the walking droplets to follow circular trajectories centered at the lattice sites, in one direction or the other. Wave-mediated interactions between neighboring drops are enabled through a thin fluid layer between the wells. The sense of rotation of the walking droplets may thus become globally coupled. When the coupling is sufficiently strong, interactions with neighboring droplets may result in switches in spin that lead to preferred global arrangements, including correlated (all drops rotating in the same direction) or anti-correlated (neighboring drops rotating in opposite directions) states. Analogies with ferromagnetism and anti-ferromagnetism are drawn. Different spatial arrangements are presented in 1D and 2D lattices to illustrate the effects of topological frustration. This work was supported by the US National Science Foundation through Grants CMMI-1333242 and DMS-1614043.

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

Not Available

Seagrass communities are a major feature of shallow marine areas throughout the world. The marine spermatophyte, Thalassia testudinum Konig, is the dominant seagrass in southeast Florida and the Florida Gulf coast. The trophic interaction between the fishes and the macrobenthic and cryptic fauna found in the area was examined. Based on digestive tract analysis, the principal interaction between the primary consumers of the study area and the higher trophic level predators was via the polychaetes and peracaridean crustaceans. The mollusks which contributed significantly to the benthic biomass were not a preferred food for the animals frequenting the study site. Themore » maximum biomass in any benthic and cryptic samples was 3.35 g dry/m/sup 2/. The majority of the fishes captured were foragers over a wide area. The main residents were the syngnathids and the goldspotted killifish, Floridichthys carpio. It was felt that the predator population was limited by the small stock of polychaetes and peracaridean crustaceans which had a maximum biomass in any one sample equivalent to 1.40 g dry/m/sup 2/.« less

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

Brook, I.M.

Seagrass communities are a major feature of shallow marine areas throughout the world. The marine spermatophyte Thalassia testudinum is the dominant seagrass in southeast Florida and the Florida Gulf coast. The trophic interaction between the fishes and the macrobenthic and cryptic fauna found in the area was examined. Based on digestive tract analysis, the principal interaction between the primary consumers of the study area and the higher trophic level predators was via the polychaetes and peracaridean crustaceans. The mollusks which contributed significantly to the benthic biomass were not a preferred food for the animals frequenting the study site. The maximummore » mollusk biomass in any benthic and cryptic sample was 2.31 g dry/m/sup 2/. It was felt that the predator population was limited by the small stock of polychaetes and peracaridean crustaceans which had a maximum biomass in any one sample equivalent to 1.74 g dry/m/sup 2/. The majority of the fishes captured were foragers over a wide area. The main residents were the syngnathids and the gold-spotted killifish, Floridichthys carpio.« less

Crafting ferromagnetism in Mn-doped MgO surfaces with p-type defects

PubMed Central

Panigrahi, Puspamitra; Araujo, C Moyses; Hussen, Tanveer; Ahuja, Rajeev

2014-01-01

We have employed first-principles calculations based on density functional theory (DFT) to investigate the underlying physics of unusual magnetism in Mn-doped MgO surface. We have studied two distinct scenarios. In the first one, two Mn atoms are substitutionally added to the surface, occupying the Mg sites. Both are stabilized in the Mn valence state carrying a local moment of 4.3 having a high-spin configuration. The magnetic interaction between the local moments display a very short-ranged characteristic, decaying very quickly with distance, and having antiferromagnetic ordering lower in energy. The energetics analysis also indicates that the Mn ions prefer to stay close to each other with an oxygen atom bridging the local interaction. In the second scenario, we started exploring the effect of native defects on the magnetism by crafting both Mg and O vacancies, which are p- and n-type defects, respectively. It is found that the electrons and holes affect the magnetic interaction between Mn ions in a totally different manner. The n-type defect leads to very similar magnetism, with the AFM configuration being energetically preferred. However, in the presence of Mg vacancy, the situation is quite different. The Mn atoms are further oxidized, giving rise to mixed Mn(d) ionic states. As a consequence, the Mn atoms couple ferromagnetically, when placed in the close configuration, and the obtained electronic structure is coherent with the double-exchange type of magnetic interaction. To guarantee the robustness of our results, we have benchmarked our calculations with three distinct theory levels, namely DFT-GGA, DFT-GGA+U and DFT-hybrid functionals. On the surface, the Mg vacancy displays lower formation energy occurring at higher concentrations. Therefore, our model systems can be the basis to explain a number of controversial results regarding transition metal doped oxides. PMID:27877684

Creating a web-enhanced interactive preclinic technique manual: case report and student response.

PubMed

Boberick, Kenneth G

2004-12-01

This article describes the development, use, and student response to an online manual developed with off-the-shelf software and made available using a web-based course management system (Blackboard) that was used to transform a freshman restorative preclinical technique course from a lecture-only course into an interactive web-enhanced course. The goals of the project were to develop and implement a web-enhanced interactive learning experience in a preclinical restorative technique course and shift preclinical education from a teacher-centered experience to a student-driven experience. The project was evaluated using an anonymous post-course survey (95 percent response rate) of 123 freshman students that assessed enabling (technical support and access to the technology), process (the actual experience and usability), and outcome criteria (acquisition and successful use of the knowledge gained and skills learned) of the online manual. Students responded favorably to sections called "slide galleries" where ideal and non-ideal examples of projects could be viewed. Causes, solutions, and preventive measures were provided for the errors shown. Sections called "slide series" provided cookbook directions allowing for self-paced and student-directed learning. Virtually all of the students, 99 percent, found the quality of the streaming videos adequate to excellent. Regarding Internet connections and video viewing, 65 percent of students successfully viewed the videos from a remote site; cable connections were the most reliable, dial-up connections were inadequate, and DSL connections were variable. Seventy-three percent of the students felt the videos were an effective substitute for in-class demonstrations. Students preferred video with sound over video with subtitles and preferred short video clips embedded in the text over compilation videos. The results showed it is possible to develop and implement web-enhanced and interactive dental education in a preclinical restorative technique course that successfully delivered information beyond the textual format.

Slipping through the Cracks: Rubber Plantation Is Unsuitable Breeding Habitat for Frogs in Xishuangbanna, China

PubMed Central

Behm, Jocelyn E.; Yang, Xiaodong; Chen, Jin

2013-01-01

Conversion of tropical forests into agriculture may present a serious risk to amphibian diversity if amphibians are not able to use agricultural areas as habitat. Recently, in Xishuangbanna Prefecture, Yunnan Province – a hotspot of frog diversity within China – two-thirds of the native tropical rainforests have been converted into rubber plantation agriculture. We conducted surveys and experiments to quantify habitat use for breeding and non-breeding life history activities of the native frog species in rainforest, rubber plantation and other human impacted sites. Rubber plantation sites had the lowest species richness in our non-breeding habitat surveys and no species used rubber plantation sites as breeding habitat. The absence of breeding was likely not due to intrinsic properties of the rubber plantation pools, as our experiments indicated that rubber plantation pools were suitable for tadpole growth and development. Rather, the absence of breeding in the rubber plantation was likely due to a misalignment of breeding and non-breeding habitat preferences. Analyses of our breeding surveys showed that percent canopy cover over pools was the strongest environmental variable influencing breeding site selection, with species exhibiting preferences for pools under both high and low canopy cover. Although rubber plantation pools had high canopy cover, the only species that bred in high canopy cover sites used the rainforest for both non-breeding and breeding activities, completing their entire life cycle in the rainforest. Conversely, the species that did use the rubber plantation for non-breeding habitat preferred to breed in low canopy sites, also avoiding breeding in the rubber plantation. Rubber plantations are likely an intermediate habitat type that ‘slips through the cracks’ of species habitat preferences and is thus avoided for breeding. In summary, unlike the rainforests they replaced, rubber plantations alone may not be able to support frog populations. PMID:24040026

Social interaction with non-averse group-mates modifies a learned food aversion in single- and mixed-species groups of tamarins (Saguinus fuscicollis and S. labiatus).

PubMed

Prescott, M J; Buchanan-Smith, H M; Smith, A C

2005-04-01

For social species, being a member of a cohesive group and performing activities as a coordinated unit appear to provide a mechanism for the efficient transmission of information about food. Social learning about food palatability was investigated in two captive primates, Saguinus fuscicollis and S. labiatus, which form stable and cohesive mixed-species groups in the wild. We explored whether an induced food aversion toward a preferred food is modified during and after social interaction with non-averse conspecifics or congeners. Sets of intra- and interspecific pairs were presented with two foods, one of which was considered distasteful by one of the pairs (the other was palatable), and their behavior was compared pre-interaction, during interaction, and post-interaction. For the aversely-conditioned individuals of both species, the change in social context corresponded to a change in their preference for the food that they considered unpalatable, regardless of whether they had interacted with a conspecific or congeneric pair, and the change in food preference was maintained post-interaction. In a control condition, in which averse individuals did not have the opportunity to interact with non-averse animals, S. fuscicollis sampled the preferred food, but not as quickly as when given the opportunity to interact. We conclude that the social learning demonstrated here may allow individual tamarins to track environmental change, such as fruit ripening, more efficiently than asocial learning alone, because social learners can more quickly and safely focus on appropriate behavior by sharing up-to-date foraging information. Furthermore, since the behavior of congeners, as well as conspecifics, acts to influence food choice in a more adaptive direction, social learning about food palatability may be an advantage of mixed-species group formation to tamarins of both species. Copyright 2005 Wiley-Liss, Inc

Glycosylation Alters Dimerization Properties of a Cell-surface Signaling Protein, Carcinoembryonic Antigen-related Cell Adhesion Molecule 1 (CEACAM1).

PubMed

Zhuo, You; Yang, Jeong-Yeh; Moremen, Kelley W; Prestegard, James H

2016-09-16

Human carcinoembryonic antigen-related cell adhesion molecule 1 (C?/Au: EACAM1) is a cell-surface signaling molecule involved in cell adhesion, proliferation, and immune response. It is also implicated in cancer angiogenesis, progression, and metastasis. This diverse set of effects likely arises as a result of the numerous homophilic and heterophilic interactions that CEACAM1 can have with itself and other molecules. Its N-terminal Ig variable (IgV) domain has been suggested to be a principal player in these interactions. Previous crystal structures of the β-sandwich-like IgV domain have been produced using Escherichia coli-expressed material, which lacks native glycosylation. These have led to distinctly different proposals for dimer interfaces, one involving interactions of ABED β-strands and the other involving GFCC'C″ β-strands, with the former burying one prominent glycosylation site. These structures raise questions as to which form may exist in solution and what the effect of glycosylation may have on this form. Here, we use NMR cross-correlation measurements to examine the effect of glycosylation on CEACAM1-IgV dimerization and use residual dipolar coupling (RDC) measurements to characterize the solution structure of the non-glycosylated form. Our findings demonstrate that even addition of a single N-linked GlcNAc at potential glycosylation sites inhibits dimer formation. Surprisingly, RDC data collected on E. coli expressed material in solution indicate that a dimer using the non-glycosylated GFCC'C″ interface is preferred even in the absence of glycosylation. The results open new questions about what other factors may facilitate dimerization of CEACAM1 in vivo, and what roles glycosylation may play in heterophylic interactions. © 2016 by The American Society for Biochemistry and Molecular Biology, Inc.

Glycosylation Alters Dimerization Properties of a Cell-surface Signaling Protein, Carcinoembryonic Antigen-related Cell Adhesion Molecule 1 (CEACAM1)*

PubMed Central

Zhuo, You; Yang, Jeong-Yeh; Moremen, Kelley W.; Prestegard, James H.

2016-01-01

Human carcinoembryonic antigen-related cell adhesion molecule 1 (C?/Au: EACAM1) is a cell-surface signaling molecule involved in cell adhesion, proliferation, and immune response. It is also implicated in cancer angiogenesis, progression, and metastasis. This diverse set of effects likely arises as a result of the numerous homophilic and heterophilic interactions that CEACAM1 can have with itself and other molecules. Its N-terminal Ig variable (IgV) domain has been suggested to be a principal player in these interactions. Previous crystal structures of the β-sandwich-like IgV domain have been produced using Escherichia coli-expressed material, which lacks native glycosylation. These have led to distinctly different proposals for dimer interfaces, one involving interactions of ABED β-strands and the other involving GFCC′C″ β-strands, with the former burying one prominent glycosylation site. These structures raise questions as to which form may exist in solution and what the effect of glycosylation may have on this form. Here, we use NMR cross-correlation measurements to examine the effect of glycosylation on CEACAM1-IgV dimerization and use residual dipolar coupling (RDC) measurements to characterize the solution structure of the non-glycosylated form. Our findings demonstrate that even addition of a single N-linked GlcNAc at potential glycosylation sites inhibits dimer formation. Surprisingly, RDC data collected on E. coli expressed material in solution indicate that a dimer using the non-glycosylated GFCC′C″ interface is preferred even in the absence of glycosylation. The results open new questions about what other factors may facilitate dimerization of CEACAM1 in vivo, and what roles glycosylation may play in heterophylic interactions. PMID:27471271

Ce{sub 11}Ge{sub 3.73(2)}In{sub 6.27}: Solid-state synthesis, crystal structure and site-preference

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

Jeon, Beom-Yong; Nam, Gnu; Lee, Dong Woo

A novel intermetallic compound of Ce{sub 11}Ge{sub 3.73(2)}In{sub 6.27} has been synthesized through the high-temperature solid-state reaction using Nb-ampoules. A batch of well grown block-/short bar-shaped single-crystals has been obtained, and the crystal structure of the title compound has been characterized by single-crystal X-ray diffraction analyses. Ce{sub 11}Ge{sub 3.73(2)}In{sub 6.27} adopts the Ho{sub 11}Ge{sub 10}-type structure belonging to the tetragonal space group I4/mmm (Z=4, Pearson symbol tI84) with nine crystallographically unique atomic positions in the asymmetric unit. The lattice parameters are a=12.0163(1) Å and c=16.5396(2) Å. The overall crystal structure can simply be depicted as an assembly of three differentmore » types of co-facial cationic polyhedra centered by anions, which is further enclosed by the three-dimensional (3-D) cage-like anionic framework. The extra amount of In is observed in one of three isolated anionic sites resulting in introducing the Ge/In-mixed site at the Wyckoff 4e site. This unique site-preference of In substitution for Ge at the 4e site has been enlightened via the atomic size-aspect which was fully supported and rationalized by the site- and bond-energies analyses using tight-binding linear muffin-tin orbital (TB-LMTO) calculations. Energy-dispersive X-ray spectroscopy (EDS), density of states (DOS), crystal orbital Hamilton population (COHP), and electron localization function (ELF) analyses for the title compound are also presented. Magnetic susceptibility measurement proves that an antiferromagnetic ordering of Ce atoms at a low temperature with a paramagnetic Curie temperature of −23.2 K. - Graphical abstract: Reported is experimental and theoretical investigations for Ce{sub 11}Ge{sub 3.73(2)}In{sub 6.27}, which is the first reported example having the extra amounts of In substitution for Ge at one of three “isolated” anionic sites in the Ho{sub 11}Ge{sub 10}-type phase. The observed In site-preference toward the particular anionic site was rationalized via the atomic size-aspect supported by comprehensive analyses for the site-energies including the Wyckoff 4e and 8j sites. - Highlights: • Block or short-bar shaped single-crystals of Ce{sub 11}Ge{sub 3.73(2)}In{sub 6.27} were synthesized. • The first example of having the In/Ge mixture at the “isolated” anionic site. • The site-preference of In was rationalized by the site- and bond-energies.« less

Ontogenetic changes in responses to settlement cues by Anemonefish

NASA Astrophysics Data System (ADS)

Dixson, D. L.; Munday, P. L.; Pratchett, M.; Jones, G. P.

2011-12-01

Population connectivity for most marine species is dictated by dispersal during the pelagic larval stage. Although reef fish larvae are known to display behavioral adaptations that influence settlement site selection, little is known about the development of behavioral preferences throughout the larval phase. Whether larvae are attracted to the same sensory cues throughout their larval phase, or exhibit distinct ontogenetic shifts in sensory preference is unknown. Here, we demonstrate an ontogenetic shift in olfactory cue preferences for two species of anemonefish, a process that could aid in understanding both patterns of dispersal and settlement. Aquarium-bred naïve Amphiprion percula and A. melanopus larvae were tested for olfactory preference of relevant reef-associated chemical cues throughout the 11-day pelagic larval stage. Age posthatching had a significant effect on the preference for olfactory cues from host anemones and live corals for both species. Preferences of olfactory cues from tropical plants of A. percula, increased by approximately ninefold between hatching and settlement, with A. percula larvae showing a fivefold increase in preference for the olfactory cue produced by the grass species. Larval age had no effect on the olfactory preference for untreated seawater over the swamp-based tree Melaleuca nervosa, which was always avoided compared with blank seawater. These results indicate that reef fish larvae are capable of utilizing olfactory cues early in the larval stage and may be predisposed to disperse away from reefs, with innate olfactory preferences drawing newly hatched larvae into the pelagic environment. Toward the end of the larval phase, larvae become attracted to the olfactory cues of appropriate habitats, which may assist them in identification of and navigation toward suitable settlement sites.

An experimental methodology for a fuzzy set preference model

NASA Technical Reports Server (NTRS)

Turksen, I. B.; Willson, Ian A.

1992-01-01

A flexible fuzzy set preference model first requires approximate methodologies for implementation. Fuzzy sets must be defined for each individual consumer using computer software, requiring a minimum of time and expertise on the part of the consumer. The amount of information needed in defining sets must also be established. The model itself must adapt fully to the subject's choice of attributes (vague or precise), attribute levels, and importance weights. The resulting individual-level model should be fully adapted to each consumer. The methodologies needed to develop this model will be equally useful in a new generation of intelligent systems which interact with ordinary consumers, controlling electronic devices through fuzzy expert systems or making recommendations based on a variety of inputs. The power of personal computers and their acceptance by consumers has yet to be fully utilized to create interactive knowledge systems that fully adapt their function to the user. Understanding individual consumer preferences is critical to the design of new products and the estimation of demand (market share) for existing products, which in turn is an input to management systems concerned with production and distribution. The question of what to make, for whom to make it and how much to make requires an understanding of the customer's preferences and the trade-offs that exist between alternatives. Conjoint analysis is a widely used methodology which de-composes an overall preference for an object into a combination of preferences for its constituent parts (attributes such as taste and price), which are combined using an appropriate combination function. Preferences are often expressed using linguistic terms which cannot be represented in conjoint models. Current models are also not implemented an individual level, making it difficult to reach meaningful conclusions about the cause of an individual's behavior from an aggregate model. The combination of complex aggregate models and vague linguistic preferences has greatly limited the usefulness and predictive validity of existing preference models. A fuzzy set preference model that uses linguistic variables and a fully interactive implementation should be able to simultaneously address these issues and substantially improve the accuracy of demand estimates. The parallel implementation of crisp and fuzzy conjoint models using identical data not only validates the fuzzy set model but also provides an opportunity to assess the impact of fuzzy set definitions and individual attribute choices implemented in the interactive methodology developed in this research. The generalized experimental tools needed for conjoint models can also be applied to many other types of intelligent systems.

Enhancers Are Major Targets for Murine Leukemia Virus Vector Integration

PubMed Central

De Ravin, Suk See; Su, Ling; Theobald, Narda; Choi, Uimook; Macpherson, Janet L.; Poidinger, Michael; Symonds, Geoff; Pond, Susan M.; Ferris, Andrea L.; Hughes, Stephen H.

2014-01-01

ABSTRACT Retroviral vectors have been used in successful gene therapies. However, in some patients, insertional mutagenesis led to leukemia or myelodysplasia. Both the strong promoter/enhancer elements in the long terminal repeats (LTRs) of murine leukemia virus (MLV)-based vectors and the vector-specific integration site preferences played an important role in these adverse clinical events. MLV integration is known to prefer regions in or near transcription start sites (TSS). Recently, BET family proteins were shown to be the major cellular proteins responsible for targeting MLV integration. Although MLV integration sites are significantly enriched at TSS, only a small fraction of the MLV integration sites (<15%) occur in this region. To resolve this apparent discrepancy, we created a high-resolution genome-wide integration map of more than one million integration sites from CD34+ hematopoietic stem cells transduced with a clinically relevant MLV-based vector. The integration sites form ∼60,000 tight clusters. These clusters comprise ∼1.9% of the genome. The vast majority (87%) of the integration sites are located within histone H3K4me1 islands, a hallmark of enhancers. The majority of these clusters also have H3K27ac histone modifications, which mark active enhancers. The enhancers of some oncogenes, including LMO2, are highly preferred targets for integration without in vivo selection. IMPORTANCE We show that active enhancer regions are the major targets for MLV integration; this means that MLV preferentially integrates in regions that are favorable for viral gene expression in a variety of cell types. The results provide insights for MLV integration target site selection and also explain the high risk of insertional mutagenesis that is associated with gene therapy trials using MLV vectors. PMID:24501411

The importance of environmental quality and catch potential to fishing site selection by freshwater anglers in Mississippi

USGS Publications Warehouse

Schramm, H.L.; Gerard, P.D.; Gill, D.A.

2003-01-01

We measured the importance of 24 fishing site attributes to Mississippi freshwater anglers. Factor analysis identified four multiattribute factors as important in the selection of fishing location: CLEAN ENVIRONMENT CATCH, COST AND HARVEST and AMENITIES AND SAFETY. In general, the importance of site selection factors differed little among anglers grouped by preferred type of fish, preferred fishing location (lakes and reservoirs, rivers and streams, ponds, or reservoir tailwaters), usual manner of fishing (engine-powered boat, nonpowered boat, or shore), or change in fishing frequency. COST AND HARVEST was more important to anglers with high harvest orientations. We found low correlations between site selection factor importance scores and angler age, fishing frequency, fishing expenditures, or fishing motivation factors. We suggest that the general lack of differences in site selection factors among angler groups indicates that management strategies to improve fishing site attributes should benefit all angler groups. Clean fishing environments and awareness of the availability of desired sport fishes were "very" or "extremely" important to fishing site selection by more than 70% of Mississippi freshwater anglers and should be priority management objectives.

Interest and preferences for contingency management design among addiction treatment clientele.

PubMed

Hartzler, Bryan; Garrett, Sharon

2016-05-01

Despite strong support for its efficacy, debates persist about how dissemination of contingency management is most effectively undertaken. Currently-promoted contingency management methods are empirically-validated, yet their congruence with interests and preferences of addiction treatment clientele is unknown. Such client input is a foundational support for evidence-based clinical practice. This study documented interest in incentives and preferences for fixed-ratio vs. variable-ratio and immediate vs. distal distribution of earned incentives among clients enrolled at three community programs affiliated with the National Institute on Drug Abuse Clinical Trials Network. This multi-site study included anonymous survey completion by an aggregate sample of 358 treatment enrollees. Analyses first ruled out site differences in survey responses, and then tested age and gender as influences on client interest in financial incentives, and preferences for fixed-ratio vs. variable-ratio reinforcement and immediate vs. distal incentive distribution. Interest in different types of $50 incentives (i.e. retail vouchers, transportation vouchers, cash) was highly inter-correlated, with a mean sample rating of 3.49 (0.83) on a five-point scale. While consistent across client gender, age was an inverse predictor of client interest in incentives. A majority of clients stated preference for fixed-ratio incentive magnitude and distal incentive distribution (67% and 63%, respectively), with these preferences voiced by a larger proportion of females. Sample preferences contradict currently-promoted contingency management design features. Future efforts to disseminate contingency management may be more successful if flexibly undertaken in a manner that incorporates the interests and preferences of local client populations.

Site preference for luminescent activator ions in doped fluoroperovskite RbZnF3.

PubMed

Saroj, Sanjay Kumar; Nagarajan, Rajamani

2018-08-05

With the dual objective of investigating the site preferences of larger sized activator ions and to append luminescence property to the perovskite structured RbZnF 3 , doping of manganese(II), cerium(III), europium(III) and terbium(III) ions (5 mol%) was carried out. Although cubic symmetry of RbZnF 3 was preserved for all the doped samples, site preference of rare-earth ions for the A-site Rb + leading to an inverse perovskite arrangement has been noticed from careful analysis of lattice parameters from refinement of powder X-ray diffraction data. Undoped RbZnF 3 exhibited rod-like morphology in the transmission electron microscopic image. In addition to an intense band around 230 nm assignable to the charge transfer from ZnF 3 - to Rb + , typical transitions of respective dopant ions were observed in their UV-visible spectra. The doped samples showed luminescence in blue, green and red regions and time decay experiments suggested uniform dispersion of them without any clustering effect. The lower phonon energy of RbZnF 3 matrix by virtue of the presence of heavier rubidium at the A-site together with its doping with rare-earth ions resulting in an inverse perovskite like arrangement could favour their utility in various practical applications. Copyright © 2018 Elsevier B.V. All rights reserved.

Specific insertions of zinc finger domains into Gag-Pol yield engineered retroviral vectors with selective integration properties

PubMed Central

Lim, Kwang-il; Klimczak, Ryan; Yu, Julie H.; Schaffer, David V.

2010-01-01

Retroviral vectors offer benefits of efficient delivery and stable gene expression; however, their clinical use raises the concerns of insertional mutagenesis and potential oncogenesis due to genomic integration preferences in transcriptional start sites (TSS). We have shifted the integration preferences of retroviral vectors by generating a library of viral variants with a DNA-binding domain inserted at random positions throughout murine leukemia virus Gag-Pol, then selecting for variants that are viable and exhibit altered integration properties. We found seven permissive zinc finger domain (ZFD) insertion sites throughout Gag-Pol, including within p12, reverse transcriptase, and integrase. Comprehensive genome integration analysis showed that several ZFD insertions yielded retroviral vector variants with shifted integration patterns that did not favor TSS. Furthermore, integration site analysis revealed selective integration for numerous mutants. For example, two retroviral variants with a given ZFD at appropriate positions in Gag-Pol strikingly integrated primarily into four common sites out of 3.1 × 109 possible human genome locations (P = 4.6 × 10-29). Our findings demonstrate that insertion of DNA-binding motifs into multiple locations in Gag-Pol can make considerable progress toward engineering safer retroviral vectors that integrate into a significantly narrowed pool of sites on human genome and overcome the preference for TSS. PMID:20616052

Prediction of vitamin interacting residues in a vitamin binding protein using evolutionary information

PubMed Central

2013-01-01

Background The vitamins are important cofactors in various enzymatic-reactions. In past, many inhibitors have been designed against vitamin binding pockets in order to inhibit vitamin-protein interactions. Thus, it is important to identify vitamin interacting residues in a protein. It is possible to detect vitamin-binding pockets on a protein, if its tertiary structure is known. Unfortunately tertiary structures of limited proteins are available. Therefore, it is important to develop in-silico models for predicting vitamin interacting residues in protein from its primary structure. Results In this study, first we compared protein-interacting residues of vitamins with other ligands using Two Sample Logo (TSL). It was observed that ATP, GTP, NAD, FAD and mannose preferred {G,R,K,S,H}, {G,K,T,S,D,N}, {T,G,Y}, {G,Y,W} and {Y,D,W,N,E} residues respectively, whereas vitamins preferred {Y,F,S,W,T,G,H} residues for the interaction with proteins. Furthermore, compositional information of preferred and non-preferred residues along with patterns-specificity was also observed within different vitamin-classes. Vitamins A, B and B6 preferred {F,I,W,Y,L,V}, {S,Y,G,T,H,W,N,E} and {S,T,G,H,Y,N} interacting residues respectively. It suggested that protein-binding patterns of vitamins are different from other ligands, and motivated us to develop separate predictor for vitamins and their sub-classes. The four different prediction modules, (i) vitamin interacting residues (VIRs), (ii) vitamin-A interacting residues (VAIRs), (iii) vitamin-B interacting residues (VBIRs) and (iv) pyridoxal-5-phosphate (vitamin B6) interacting residues (PLPIRs) have been developed. We applied various classifiers of SVM, BayesNet, NaiveBayes, ComplementNaiveBayes, NaiveBayesMultinomial, RandomForest and IBk etc., as machine learning techniques, using binary and Position-Specific Scoring Matrix (PSSM) features of protein sequences. Finally, we selected best performing SVM modules and obtained highest MCC of 0.53, 0.48, 0.61, 0.81 for VIRs, VAIRs, VBIRs, PLPIRs respectively, using PSSM-based evolutionary information. All the modules developed in this study have been trained and tested on non-redundant datasets and evaluated using five-fold cross-validation technique. The performances were also evaluated on the balanced and different independent datasets. Conclusions This study demonstrates that it is possible to predict VIRs, VAIRs, VBIRs and PLPIRs from evolutionary information of protein sequence. In order to provide service to the scientific community, we have developed web-server and standalone software VitaPred (http://crdd.osdd.net/raghava/vitapred/). PMID:23387468

Prediction of vitamin interacting residues in a vitamin binding protein using evolutionary information.

PubMed

Panwar, Bharat; Gupta, Sudheer; Raghava, Gajendra P S

2013-02-07

The vitamins are important cofactors in various enzymatic-reactions. In past, many inhibitors have been designed against vitamin binding pockets in order to inhibit vitamin-protein interactions. Thus, it is important to identify vitamin interacting residues in a protein. It is possible to detect vitamin-binding pockets on a protein, if its tertiary structure is known. Unfortunately tertiary structures of limited proteins are available. Therefore, it is important to develop in-silico models for predicting vitamin interacting residues in protein from its primary structure. In this study, first we compared protein-interacting residues of vitamins with other ligands using Two Sample Logo (TSL). It was observed that ATP, GTP, NAD, FAD and mannose preferred {G,R,K,S,H}, {G,K,T,S,D,N}, {T,G,Y}, {G,Y,W} and {Y,D,W,N,E} residues respectively, whereas vitamins preferred {Y,F,S,W,T,G,H} residues for the interaction with proteins. Furthermore, compositional information of preferred and non-preferred residues along with patterns-specificity was also observed within different vitamin-classes. Vitamins A, B and B6 preferred {F,I,W,Y,L,V}, {S,Y,G,T,H,W,N,E} and {S,T,G,H,Y,N} interacting residues respectively. It suggested that protein-binding patterns of vitamins are different from other ligands, and motivated us to develop separate predictor for vitamins and their sub-classes. The four different prediction modules, (i) vitamin interacting residues (VIRs), (ii) vitamin-A interacting residues (VAIRs), (iii) vitamin-B interacting residues (VBIRs) and (iv) pyridoxal-5-phosphate (vitamin B6) interacting residues (PLPIRs) have been developed. We applied various classifiers of SVM, BayesNet, NaiveBayes, ComplementNaiveBayes, NaiveBayesMultinomial, RandomForest and IBk etc., as machine learning techniques, using binary and Position-Specific Scoring Matrix (PSSM) features of protein sequences. Finally, we selected best performing SVM modules and obtained highest MCC of 0.53, 0.48, 0.61, 0.81 for VIRs, VAIRs, VBIRs, PLPIRs respectively, using PSSM-based evolutionary information. All the modules developed in this study have been trained and tested on non-redundant datasets and evaluated using five-fold cross-validation technique. The performances were also evaluated on the balanced and different independent datasets. This study demonstrates that it is possible to predict VIRs, VAIRs, VBIRs and PLPIRs from evolutionary information of protein sequence. In order to provide service to the scientific community, we have developed web-server and standalone software VitaPred (http://crdd.osdd.net/raghava/vitapred/).

Leadership Preferences of Adolescent Players in Sport: Influence of Coach Gender.

PubMed

Cruz, Angelita B; Kim, Hyun-Duck

2017-06-01

The authors investigated the coaching behavior preferences and the relationships of these preferences with variables such as gender, type of sport, playing experience, competitive level, and coach gender among young athletes in the national badminton league. Participants were 167 elementary and high school badminton players (91 girls and 76 boys; age range = 9-18 years; M = 13.5 (SD = 2.22) years) competing in the badminton event of a national league. Players' preferences for coaching behavior were measured using athlete preference version of the LSS to evaluate the five dimensions of leadership behavior in a sporting context. Notably, young athletes strongly preferred training and instruction, followed by positive feedback, democratic behavior, social support, and autocratic behavior. An interaction effect of athlete and coach gender on the leadership dimensions of democratic behavior, autocratic behavior, and social support was found. Male athletes with female coaches preferred more democratic behavior, autocratic behavior, and social support behavior than did those with male coaches. Conversely, female players with male coaches favored more democratic behavior, autocratic behavior, and social support than did those with female coaches. This study provides valuable insight into understanding the dynamics of sport leadership environments among young athletes, and how crucial is the role of coach's gender in the athlete-coach dyad interaction.

Leadership Preferences of Adolescent Players in Sport: Influence of Coach Gender

PubMed Central

Cruz, Angelita B.; Kim, Hyun-Duck

2017-01-01

The authors investigated the coaching behavior preferences and the relationships of these preferences with variables such as gender, type of sport, playing experience, competitive level, and coach gender among young athletes in the national badminton league. Participants were 167 elementary and high school badminton players (91 girls and 76 boys; age range = 9–18 years; M = 13.5 (SD = 2.22) years) competing in the badminton event of a national league. Players’ preferences for coaching behavior were measured using athlete preference version of the LSS to evaluate the five dimensions of leadership behavior in a sporting context. Notably, young athletes strongly preferred training and instruction, followed by positive feedback, democratic behavior, social support, and autocratic behavior. An interaction effect of athlete and coach gender on the leadership dimensions of democratic behavior, autocratic behavior, and social support was found. Male athletes with female coaches preferred more democratic behavior, autocratic behavior, and social support behavior than did those with male coaches. Conversely, female players with male coaches favored more democratic behavior, autocratic behavior, and social support than did those with female coaches. This study provides valuable insight into understanding the dynamics of sport leadership environments among young athletes, and how crucial is the role of coach’s gender in the athlete–coach dyad interaction. Key points The gender of the coach is an important factor what coaching behaviors are preferred by young male and female athletes, particularly democratic, autocratic and social support behaviors. Young badminton athletes preferred their coaches to show autocratic coaching behaviour occasionally. First to provide basic knowledge on sport leadership preferences in the Philippines. PMID:28630569

Heteroaromatic π-Stacking Energy Landscapes

PubMed Central

2014-01-01

In this study we investigate π-stacking interactions of a variety of aromatic heterocycles with benzene using dispersion corrected density functional theory. We calculate extensive potential energy surfaces for parallel-displaced interaction geometries. We find that dispersion contributes significantly to the interaction energy and is complemented by a varying degree of electrostatic interactions. We identify geometric preferences and minimum interaction energies for a set of 13 5- and 6-membered aromatic heterocycles frequently encountered in small drug-like molecules. We demonstrate that the electrostatic properties of these systems are a key determinant for their orientational preferences. The results of this study can be applied in lead optimization for the improvement of stacking interactions, as it provides detailed energy landscapes for a wide range of coplanar heteroaromatic geometries. These energy landscapes can serve as a guide for ring replacement in structure-based drug design. PMID:24773380

In their own words: why teenagers don't use social networking sites.

PubMed

Baker, Rosland K; White, Katherine M

2011-06-01

We explored common reasons for non-use of the rapidly growing popularity of social networking sites among a sample of Australian adolescents (N = 69). Transcripts were coded by grouping responses along similar themes for non-use that had been commonly stated by participants. The primary reasons offered by adolescents were: lack of motivation, poor use of time, preference for other forms of communication, preference for engaging in other activities, cybersafety concerns, and a dislike of self-presentation online. The identification of these themes allows for a greater understanding of teenagers' decisions not to engage in the popular medium of communication and points to possible strategies that could be utilised by Web site developers in efforts to appeal to a wider teenage audience.

Endothelin ETA receptor expression in human cerebrovascular smooth muscle cells.

PubMed

Yu, J C; Pickard, J D; Davenport, A P

1995-11-01

1. Endothelin (ET) has been implicated in cerebrovasospasm for example, following subarachnoid haemorrhage, and blocking the interaction of ET with its receptors on cerebral vessels, may be of therapeutic benefit. The aim of our study was to characterize endothelin receptor sub-types on medial smooth muscle cells of human cerebral vessels. Cultures of vascular smooth muscle cells were explanted from human cerebral resistance vessels and characterized as human brain smooth muscle cells (HBSMCs). 2. Over a 48 h incubation period, HBSMC cultures secreted comparable levels of immunoreactive (IR) big endothelin-1 (big ET-1) and IR endothelin (ET): 12.7 +/- 10.3 and 8.3 +/- 5.6 pmol/10(6) cells, respectively (mean +/- s.e. mean from three different individuals), into the culture medium. 3. Total RNA was extracted from cultures of human brain smooth muscle cells. Reverse-transcriptase polymerase chain reaction (RI-PCR) assays and subsequent product separation by agarose gel electrophoresis revealed single bands corresponding to the expected product sizes encoding cDNA for ETA (299 base pairs) and ETB (428 base pairs) (n = 3 different cultures). 4. Autoradiography demonstrated the presence of specific binding sites for [125I]-ET-1 which labels all ET receptors, and [125I]-PD151242, an ETA subtype-selective antagonist which exclusively labels ETA receptors, but no specific-binding was detected using ETB subtype-selective [125I]-BQ3020 (n = 3 different cultures, in duplicate). 5. In saturation binding assays, [123I]-ET-1 bound with high affinity: KD = 0.8 +/- 0.1 nM and Bmax = 690 +/- 108 fmol mg-1. A one-site fit was preferred and Hill slopes were close to unity over the concentration range (10(-12) to 10(-8) M). [125I]-PD151242 also bound with similar affinity: KD = 0.4 +/- 0.1 nM and Bmax = 388 +/- 68 fmol mg-1 (mean +/- s.e. mean, n = 3 different cultures). Again, a one-site fit was preferred and Hill slopes were close to unity over the concentration range. Unlabelled PD151242 competed for the binding of [125I]-ET-1 monophasically and analysis of the competition curves indicated that a one-site fit was preferred over a two-site model, implying that the cultures express mainly ETA receptors. 6. Although messenger RNA encoding both ETA and ETB receptors was detected, autoradiographical analysis, as well as binding studies indicate that human cultured brain smooth muscle cells express only ETA receptor protein. Antagonism of this sub-type may be necessary to block the actions of ET-1 in the human cerebral resistance vessels in the vasospasm observed subsequent to subarachnoid haemorrhage.

Online Learners' Preferences for Interaction.

ERIC Educational Resources Information Center

Northrup, Pamela T.

2002-01-01

Describes a study that investigated types of interaction that graduate students perceived to be important for elearning (electronic learning). Discusses content interaction, conversation and collaboration, interpersonal and metacognitive skills, and need for support; explains the Online Learning Interaction Inventory; and reports that flexibility…

7 CFR 2902.17 - Plastic insulating foam for residential and commercial construction.

Code of Federal Regulations, 2011 CFR

2011-01-01

... (Continued) OFFICE OF ENERGY POLICY AND NEW USES, DEPARTMENT OF AGRICULTURE GUIDELINES FOR DESIGNATING... weight (mass) of the total organic carbon in the finished product. (c) Preference compliance date. No... manufacturers of these qualifying biobased products provide information on the BioPreferred Web site of...

Parent Knowledge and Attitudes About School-Based Hepatitis B Immunization Programs.

ERIC Educational Resources Information Center

Middleman, Amy B.; Guajardo, Andrea D.; Sunwoo, Edward; Sansaricq, Kim M.

2002-01-01

Surveyed parents of students in the Houston Independent School District to determine preferences regarding immunization clinic site and preferred consent procedures for a Hepatitis B immunization program. Results indicated a significant lack of parent knowledge regarding the Hepatitis B virus. Demographic variables influenced parents' knowledge…

Sharing mates and nest boxes is associated with female "friendship" in European starlings, Sturnus vulgaris.

PubMed

Henry, Laurence; Bourguet, Cécile; Coulon, Marion; Aubry, Christine; Hausberger, Martine

2013-02-01

Breeding decisions in birds involve both mate and nest choice, and there is increasing evidence that social influences may modulate individual choices. Female preferences may be affected by other females' preferences and mutual choice cannot always be excluded, which makes the whole pattern more complex than assumed by most sexual selection models. Social transmission may be facilitated by particular social bonds, therefore prebreeding social networks may influence later mate choices. The other case where females share mate or resources is polygyny, generally viewed to only benefit males. If mutual benefits may arise then mechanisms should evolve to reduce the reproductive cost for females such as to reduce the cost of aggression by sharing their mate with a preferred same-sex social partner. We tested the hypothesis that females' mating decisions may be influenced by the prebreeding social network and that social partner relations established prior to breeding may share decisions (mate/sites) in a facultatively polygynous species, the European starling. Two experiments were designed to test the relative importance of male or nest by following the whole dynamics of the breeding cycle from the prebreeding period until mate and nest selection. In both cases socially isolated females tended to be excluded from breeding, while prebreeding social partners tended to share mates and to nest in close proximity, mate copying leading in some case to polygyny. The final pattern resulted both from female "likes and dislikes" and male preferences for some females. Aggressive interactions between females were rare. Vocal sharing between females may have been a clue for males as to the degree of social integration of these females. PsycINFO Database Record (c) 2013 APA, all rights reserved

Adsorption of xenon on vicinal copper and platinum surfaces

NASA Astrophysics Data System (ADS)

Baker, Layton

The adsorption of xenon was studied on Cu(111), Cu(221), Cu(643) and on Pt(111), Pt(221), and Pt(531) using low energy electron diffraction (LEED), temperature programmed desorption (TPD) of xenon, and ultraviolet photoemission of adsorbed xenon (PAX). These experiments were performed to study the atomic and electronic structure of stepped and step-kinked, chiral metal surfaces. Xenon TPD and PAX were performed on each surface in an attempt to titrate terrace, step edge, and kink adsorption sites by adsorption energetics (TPD) and local work function differences (PAX). Due to the complex behavior of xenon on the vicinal copper and platinum metal surfaces, adsorption sites on these surfaces could not be adequately titrated by xenon TPD. On Cu(221) and Cu(643), xenon desorption from step adsorption sites was not apparent leading to the conclusion that the energy difference between terrace and step adsorption is minuscule. On Pt(221) and Pt(531), xenon TPD indicated that xenon prefers to bond at step edges and that the xenon-xenon interaction at step edges in repulsive but no further indication of step-kink adsorption was observed. The Pt(221) and Pt(531) TPD spectra indicated that the xenon overlayer undergoes strong compression near monolayer coverage on these surfaces due to repulsion between step-edge adsorbed xenon and other encroaching xenon atoms. The PAX experiments on the copper and platinum surfaces demonstrated that the step adsorption sites have lower local work functions than terrace adsorption sites and that higher step density leads to a larger separation in the local work function of terrace and step adsorption sites. The PAX spectra also indicated that, for all surfaces studied at 50--70 K, step adsorption is favored at low coverage but the step sites are not saturated until monolayer coverage is reached; this observation is due to the large entropy difference between terrace and step adsorption states and to repulsive interactions between xenon atoms adsorbed at step edges (on the platinum surfaces). The results herein provide several novel observations regarding the adsorptive behavior of xenon on vicinal copper and platinum surfaces.

Effect of size and site preference of trivalent non-magnetic metal ions (Al3+, Ga3+, In3+) substituted for Fe3+ on the magnetostrictive properties of sintered CoFe2O4

NASA Astrophysics Data System (ADS)

Anantharamaiah, P. N.; Joy, P. A.

2017-11-01

The influence of size and crystallographic site preference of three non-magnetic isovalent metal ions of larger (In3+), comparable (Ga3+) and smaller (Al3+) sizes, substituted for Fe3+ in the spinel lattice of CoFe2O4 on its magnetostrictive properties is compared. For the different compositions in CoFe2-x M x O4 (M  =  In3+, Ga3+, Al3+ and 0  ⩽  x  ⩽  0.3), significant changes in the structural and magnetic parameters are observed with the degree of substitution, due to the size and site preferences. Magnetic and Raman spectral studies revealed that Al3+ is substituted for Fe3+ at both octahedral and tetrahedral sites for all compositions, whereas In3+ and Ga3+ are substituted for Fe3+ at the tetrahedral site only for x  ⩽  0.2 and partly at the octahedral site for x  >  0.2. Regardless of the differences in the ionic size, site preference and the magnetic properties, compositions in all three series with x  =  0.1 showed almost equal magnitude of maximum magnetostriction (λ max  =  ~230 ppm), marginally higher than that of x  =  0 (217 ppm). However, at higher substituted compositions, λ max is decreased with x, but the decrease is much faster for the Al-substituted compositions. The maximum strain sensitivity, [dλ/dH]max, is also found to be comparable for all three compositions. The comparable magnetostriction characteristics and high strain at low magnetic fields for different substituted compositions at low levels of substitution are attributed to the local structural distortions associated with the inhomogeneous distribution of the substituted ions in the spinel ferrite lattice. The studies suggest ways to optimise the magnetostriction properties of properly substituted sintered cobalt ferrite for applications in sensors and actuators.

Feminine gender identity and physical aggressiveness in heterosexual and homosexual pedophiles.

PubMed

Freund, K; Blanchard, R

1987-01-01

This study explored the differences among six groups of adult males in retrospective self-reports of childhood gender identity and physical aggressiveness. The three groups of homosexual men preferred prepubescent, pubescent, or physically mature sexual partners. The three groups of heterosexual men preferred prepubescent partners, normal sexual interaction with physically mature partners (controls), or anomalous interaction with physically mature partners. Childhood gender identity was measured with the Feminine Gender Identity Scale (FGIS), and boyhood aggressiveness was measured with the Physical Aggressiveness Scale (PAS). Duncan tests at the .05 level showed that the FGIS differentiated the homosexuals who preferred mature partners from the five other groups; whereas the PAS differentiated all homosexual groups from all heterosexual groups. These results suggest that male homosexuals in general tend to be unaggressive in boyhood, whereas only those who prefer mature sexual partners show significant levels of feminine identification.

Developmental stress elicits preference for methamphetamine in the spontaneously hypertensive rat model of attention-deficit/hyperactivity disorder.

PubMed

Womersley, Jacqueline S; Mpeta, Bafokeng; Dimatelis, Jacqueline J; Kellaway, Lauriston A; Stein, Dan J; Russell, Vivienne A

2016-06-17

Developmental stress has been hypothesised to interact with genetic predisposition to increase the risk of developing substance use disorders. Here we have investigated the effects of maternal separation-induced developmental stress using a behavioural proxy of methamphetamine preference in an animal model of attention-deficit/hyperactivity disorder, the spontaneously hypertensive rat, versus Wistar Kyoto and Sprague-Dawley comparator strains. Analysis of results obtained using a conditioned place preference paradigm revealed a significant strain × stress interaction with maternal separation inducing preference for the methamphetamine-associated compartment in spontaneously hypertensive rats. Maternal separation increased behavioural sensitization to the locomotor-stimulatory effects of methamphetamine in both spontaneously hypertensive and Sprague-Dawley strains but not in Wistar Kyoto rats. Our findings indicate that developmental stress in a genetic rat model of attention-deficit/hyperactivity disorder may foster a vulnerability to the development of substance use disorders.

Re-visiting internet addiction among Taiwanese students: a cross-sectional comparison of students' expectations, online gaming, and online social interaction.

PubMed

Lee, Yuan-Hsuan; Ko, Chih-Hung; Chou, Chien

2015-04-01

Using expectancy theory, this study aimed at identifying the attitudinal/behavioral factors that explain the relationship between Internet expectancies and Internet addiction among Taiwanese adolescents. A total of 25,573 students (49.8% boys and 50.2% girls) across junior and senior high schools participated in the study. The students reported on their background characteristics, general expectations from the Internet, attitudes toward online social interaction and online gaming, preferences in online social interaction, and dys-controlled online gaming behavior. Structural equation modeling was used to examine the indirect effects of Internet expectancies on Internet addiction through these attitudinal/behavioral factors. The results showed that Internet expectancies positively predicted students' attitudes toward online games and online social interaction, which in turn predicted their respective preferences or dys-controlled behavior and Internet addiction. The indirect effect of Internet expectancies was higher on Internet addiction via attitudes toward online gaming and dys-controlled online gaming than via attitudes toward and preferences of online social interaction. The indirect effects exhibited a larger impact on boys than on girls. The authors recommend that the expectancies of online gaming and social interaction be addressed in efforts to prevent and attenuate the severity of adolescent Internet addiction.

Identifying and Analyzing Preferences for the Next Decade of Astrophysics

NASA Astrophysics Data System (ADS)

Mesmer, Bryan; Weger, Kristin

2018-06-01

The Decadal Survey is conducted by the United States National Academies and is a summary of opinions from individuals in the Astronomy community, used to recommend the next decade of prioritized astrophysics missions and activities. From a systems engineering and psychology perspective, the Decadal Survey process is interesting due to the: large and diverse community being sampled, the diverse preferences, and the group interactions that result in a common voice. When preparing input to be reviewed in such a process, it is important to recognize and understand both individual factors, as well as group factors. By understanding these dynamics it is possible to better predict the likely outcome.This research looks to better understand the preferences of the Astronomy community as they relate to the coming decade. Preferences are the desires held by an individual. Along with beliefs and alternatives, preferences are one of three necessary elements to make a decision, according to normative decision analysis. Hence, by understanding preferences, and making assumptions on beliefs and available alternatives, one can determine what decision an individual ought to make through normative decision analysis. Due to the community focus of the Decadal Study, it is important to understand the interactions of individuals that results in a group outcome. This is where game theory is an effective tool, enabling the mathematical analysis of interacting individuals.Before any analysis is performed preferences must be captured and mathematically represented through value models, which is precisely what this research examines. This Iposter is associated with a questionnaire to better understand the preferences of individuals. The questionnaire will be promoted through the Iposter as well as by the authors at the conference. The questionnaire will attempt to gather data to enable the formation of value functions resulting in a better understanding of the community likings. The research is applicable to a wide range of similar community-driven recommendations, such as NSF proposal reviews.

Framework for community functioning: synthesis of stress gradient and resource partitioning concepts

PubMed Central

2017-01-01

To understand how communities function and generate abundance, I develop a framework integrating elements from the stress gradient and resource partitioning concepts. The framework suggests that guild abundance depends on environmental and spatial factors but also on inter-guild interactions (competitor or facilitator richness), which can alter the fundamental niche of constituent species in negative (competition) or positive direction (facilitation). Consequently, the environmental and spatial mechanisms driving guild abundance would differ across guilds and interaction modes. Using continental data on stream diatoms and physico-chemistry, the roles of these mechanisms were tested under three interaction modes—shared preference, distinct preference, and facilitative, whereby pairs of guilds exhibited, respectively, a dominance-tolerance tradeoff along a eutrophication gradient, specialization along a pH gradient, or a donor-recipient relationship along a nitrogen gradient. Representative of the shared preference mode were the motile (dominant) and low profile (tolerant) guilds, of the distinct preference mode—the acidophilous and alkaliphilous (low profile) guilds, and of the facilitative mode—nitrogen fixers (donors) and motile species (recipients). In each mode, the influences of environment, space (latitude and longitude), and competitor or facilitator richness on guild density were assessed by variance partitioning. Pure environment constrained most strongly the density of the dominant, the acidophilous, and the recipient guild in the shared preference, distinct preference, and facilitative mode, respectively, while spatial effects were important only for the low profile guild. Higher competitor richness was associated with lower density of the tolerant guild in the shared preference mode, both guilds in the distinct preference mode, and the donor guild in the facilitative mode. Conversely, recipient density in the facilitative mode increased with donor richness in stressful nitrogen-poor environments. Thus, diatom guild abundance patterns were determined primarily by biotic and/or environmental impacts and, with the exception of the low profile guild, were insensitive to spatial effects. This framework identifies major sources of variability in diatom guild abundance with implications for the understanding of biodiversity-ecosystem functioning. PMID:29018618

A New Framework for Adaptive Sampling and Analysis During Long-Term Monitoring and Remedial Action Management

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

Minsker, Barbara

2004-12-01

The Argonne team has gathered available data on monitoring wells and measured hydraulic heads from the Argonne 317/319 site and sent it to UIUC. Xiaodong Li, a research assistant supported by the project, has reviewed the data and has fit initial spatiotemporal statistical models to it. Another research assistant, Yonas Demissie, has completed generation of the artificial data that will be used for model development and testing. In order to generate the artificial data a detailed groundwater flow and contaminant transport model was developed based upon characteristics of the 317/319 site. The model covers a multi-year time horizon that includesmore » both before and after planting of the trees. As described in the proposal, the artificial data is created by adding ''measurement'' error to the ''true'' value from the numerical model. To date, only simple white noise error models have been considered. He is now reviewing the literature and beginning to develop a hierarchical modeling approach for the artificial data. Abhishek Singh, a third research assistant supported by the project, is implementing learning models for learning users preferences in an interactive genetic algorithm for solving the inverse problem. Meghna Babbar, the fourth research assistant supported by the project, has been improving the user interface for the interactive genetic algorithm and preparing a long-term monitoring design problem for testing the approach. Gayathri Gopalakrishnan, the last research assistant who is partially supported by the project, has collected substantial data from the 317/319 phytoremediation site at Argonne and has begun learning approaches for modeling these data.« less

Structure and magnetic properties of Heusler alloy Co2RuSi melt-spun ribbons

NASA Astrophysics Data System (ADS)

Xin, Yuepeng; Ma, Yuexing; Hao, Hongyue; Luo, Hongzhi; Meng, Fanbin; Liu, Heyan; Liu, Enke; Wu, Guangheng

2017-08-01

Heusler alloy Co2RuSi has been synthesized by melt-spinning technology successfully. Co2RuSi bulk sample after annealing is composed of an HCP Co-rich phase and a BCC Ru-Si phase, but melt-spinning can suppress the precipitation of the HCP phase and produce a single Co2RuSi Heusler phase. In the XRD pattern, it is found that Ru has a strong preference for the (A, C) sites, though it has fewer valence electrons compared with Co. This site preference is different from the case in Heusler alloys containing only 3d elements and is supported further by first-principles calculations. Melt-spun Co2RuSi has a Ms of 2.67 μB/f.u. at 5 K and a Tc of 491 K. An exothermic peak is observed at 871 K in the DTA curve, corresponding to the decomposition of the Heusler phase. Finally, the site preference and magnetic properties of Co2RuSi were discussed based on electronic structure calculation and charge density difference.

Correlating valence state, site preference and co-substitution to the magnetoelastic properties of cobalt ferrite

NASA Astrophysics Data System (ADS)

Nlebedim, Cajetan; Jiles, David

2015-03-01

Understanding how to influence the physics of magnetism, especially the relationship between magnetic susceptibility and stress, can be very useful in designing non-contact stress and torque sensors using magnetoelastic materials. This is particularly important considering that materials rarely occur in states desirable for direct applications. In this work we show that the magnetoelastic properties of cobalt ferrite are strongly dependent on the valence states and site preferences of substituted cations. It was found that co-substitution of magnetic and non-magnetic cations, is key to achieving simultaneous improvement in magnetostriction amplitude and strain sensitivity to applied magnetic field. Nevertheless, Curie temperature decreased, irrespective of the valence state, site preference or co-substitution. This presentation will show why tetravalent Ge resulted in superior magnetostrictive properties compared to other tetravalent, trivalent and divalent cations substituted into the crystal lattice of cobalt ferrite. This work was supported by the U.S. DOE, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division. The research was performed at Ames Laboratory, operated for the USDoE by Iowa State University (Contract #DE-AC02-07CH11358).

Grassland bird communtiy response to large wildfires

USGS Publications Warehouse

Roberts, Anthony J.; Boal, Clint W.; Wester, David B.; Rideout-Hanzak, Sandra; Whitlaw, Heather A.

2012-01-01

We studied breeding season communities of grassland birds on short-grass and mixed-grass prairie sites during the second and third breeding seasons following two large wildfires in March 2006 in the Texas panhandle, USA. There was an apparent temporary shift in avian community composition following the fires due to species-specific shifts associated with life-history traits and vegetation preferences. Species that prefer sparse vegetation and bare ground on short-grass sites, such as Horned Lark (Eremophila alpestris), benefited from wildfires, while others, such as Western Meadowlark (Sturnella neglecta), that prefer more dense vegetation, were negatively impacted. Mixed-grass sites had species-specific shifts in 2007, two breeding seasons after the fires; grassland bird communities on burned plots were similar by 2008 to those on unburned plots. Avian communities appeared to return to pre-burn levels within 3 years following wildfires. Many of the responses in our study of wildfire were similar to those reported following prescribed fires elsewhere. Prescribed fires appear to have similar effects on the avian community despite differences in intensity and environmental conditions during wildfires.

Environmental impact statement Space Shuttle advanced solid rocket motor program

NASA Technical Reports Server (NTRS)

1989-01-01

The proposed action is design, development, testing, and evaluation of Advanced Solid Rocket Motors (ASRM) to replace the motors currently used to launch the Space Shuttle. The proposed action includes design, construction, and operation of new government-owned, contractor-operated facilities for manufacturing and testing the ASRM's. The proposed action also includes transport of propellant-filled rocket motor segments from the manufacturing facility to the testing and launch sites and the return of used and/or refurbished segments to the manufacturing site. Sites being considered for the new facilities include John C. Stennis Space Center, Hancock County, Mississippi; the Yellow Creek site in Tishomingo County, Mississippi, which is currently in the custody and control of the Tennessee Valley Authority; and John F. Kennedy Space Center, Brevard County, Florida. TVA proposes to transfer its site to the custody and control of NASA if it is the selected site. All facilities need not be located at the same site. Existing facilities which may provide support for the program include Michoud Assembly Facility, New Orleans Parish, Louisiana; and Slidell Computer Center, St. Tammany Parish, Louisiana. NASA's preferred production location is the Yellow Creek site, and the preferred test location is the Stennis Space Center.

One to One Recommendation System in Apparel On-Line Shopping

NASA Astrophysics Data System (ADS)

Sekozawa, Teruji; Mitsuhashi, Hiroyuki; Ozawa, Yukio

We propose an apparel online shopping site that the fashion adviser exists on the internet. The fashion adviser, who has detailed knowledge about the fashion in real shop, selects and coordinates the clothes of the customer's preference. However, the customer, who didn't have detailed knowledge about the fashion, was not able to choose the clothes suitable for the customer's preference from among the candidate of a large amount of clothes on a conventional apparel shopping site. Then, we compose the system that analyzes the customer's preference by the AHP technique, makes to the cluster by the correlation of clothes, and analyzes the market basket. As a result, this system can coordinate the clothes appropriate for the favor of an individual customer. Moreover, this system can propose the recommendation of other clothes based on past sales data.

Auditory preference of children with autism spectrum disorders.

PubMed

Gilbertson, Lynn R; Lutfi, Robert A; Ellis Weismer, Susan

2017-05-01

Research on children with autism spectrum disorders suggests differences from neurotypical children in the preference for 'social' versus 'nonsocial' sounds. Conclusions have been based largely on the use of head-turn methodology which has various limitations as a means of establishing auditory preference. In the present study, preference was assessed by measuring the frequency with which children pressed a button to hear different sounds using an interactive toy. Contrary to prior results, both groups displayed a strong preference for the highly social sounds. These findings have implications for approaches to language intervention and for theoretical debates regarding social motivation.

Aedes aegypti and Aedes albopictus Habitat Preferences in South Texas, USA

PubMed Central

Champion, Samantha R; Vitek, Christopher J

2014-01-01

The South Texas region has a historical record of occasional dengue outbreaks. The recent introduction of chikungunya virus to the Caribbean suggests that this disease may be a concern as well. Six different cities and three field habitat types (residential, tire shops, and cemeteries) were examined for evidence of habitat and longitudinal preference of two vector species, Aedes aegypti and Aedes albopictus. A. aegypti was more prevalent in tire shop sites, while A. albopictus was more prevalent in cemetery sites. In residential sites, the relative abundance of the two species varied with longitude, with A. albopictus being more abundant near the coast, and A. aegypti being more abundant inland. There was also a temporal variation, with A. aegypti declining in frequency over time in residential sites. These results have implications for control strategies and disease risk and suggest a greater need for increased surveillance and research in the region. PMID:25520559

Strong contributions from vertical triads to helix-partner preferences in parallel coiled coils.

PubMed

Steinkruger, Jay D; Bartlett, Gail J; Woolfson, Derek N; Gellman, Samuel H

2012-09-26

Pairing preferences in heterodimeric coiled coils are determined by complementarities among side chains that pack against one another at the helix-helix interface. However, relationships between dimer stability and interfacial residue identity are not fully understood. In the context of the "knobs-into-holes" (KIH) packing pattern, one can identify two classes of interactions between side chains from different helices: "lateral", in which a line connecting the adjacent side chains is perpendicular to the helix axes, and "vertical", in which the connecting line is parallel to the helix axes. We have previously analyzed vertical interactions in antiparallel coiled coils and found that one type of triad constellation (a'-a-a') exerts a strong effect on pairing preferences, while the other type of triad (d'-d-d') has relatively little impact on pairing tendencies. Here, we ask whether vertical interactions (d'-a-d') influence pairing in parallel coiled-coil dimers. Our results indicate that vertical interactions can exert a substantial impact on pairing specificity, and that the influence of the d'-a-d' triad depends on the lateral a' contact within the local KIH motif. Structure-informed bioinformatic analyses of protein sequences reveal trends consistent with the thermodynamic data derived from our experimental model system in suggesting that heterotriads involving Leu and Ile are preferred over homotriads involving Leu and Ile.