bluuebunny/crossref_metadata_2025_split huggingface dataset:
Non‐Bonded Interactions Drive the Sub‐Picosecond Bilin Photoisomerization in the Pfr State of Phytochrome Cph1
Authors: Yang Yang , Heyne Karsten , Mathies Richard A. , Dasgupta Jyotishman 
Published: December 2015

AbstractPhytochromes are protein‐based photoreceptors harboring a bilin‐based photoswitch in the active site. The timescale of photosignaling via C15=C16 E‐to‐Z photoisomerization has been ambiguous in the far‐red‐absorbing Pfr state. Here we present a unified view of the structural events in phytochrome Cph1 post excitation with femtosecond precision, obtained via stimulated Raman and polarization‐resolved transient IR spectroscopy. We demonstrate that photoproduct formation occurs within 700 fs, determined by a two‐step partitioning process initiated by a planarization on the electronic excited state with a 300 fs time scale. The ultrafast isomerization timescale for Pfr‐to‐Pr conversion highlights the active role of the nonbonding methyl–methyl clash initiating the reaction in the excited state. We envision that our results will motivate the synthesis of new artificial photoswitches with precisely tuned non‐bonded interactions for ultrafast response.
A new learning automata‐based sampling algorithm for social networks
Authors: Rezvanian Alireza , Meybodi Mohammad Reza 
Published: December 2015

SummaryRecently, studying social networks plays a significant role in many applications of social network analysis, from the studying the characterization of network to that of financial applications. Due to the large data and privacy issues of social network services, there is only a limited local access to the whole network data in a reasonable amount of time. Therefore, network sampling arises to studying the characterization of real networks such as communication, technological, information, and social networks. In this paper, a sampling algorithm for complex social networks that is based on a new version of distributed learning automata (DLA) reported recently called extended DLA (eDLA) is proposed. For evaluation purpose, the eDLA‐based sampling algorithm has been tested on several test networks and the obtained experimental results are compared with the results obtained for a number of well‐known sampling algorithms in terms of relative error and Kolmogorov–Smirnov test. It is shown that eDLA‐based sampling algorithm outperforms the existing sampling algorithms. Experimental results further show that the eDLA‐based sampling algorithm in comparison with the DLA‐based sampling algorithm has a 26.93% improvement for the average of Kolmogorov–Smirnov value for degree distribution taken over all test networks. Copyright © 2015 John Wiley & Sons, Ltd.
Modeling and predicting the growth of the mussel, Mytilus edulis: implications for planning of aquaculture and eutrophication mitigation
Authors: Bergström Per , Lindegarth Susanne , Lindegarth Mats 
Published: December 2015

AbstractThe increased pressure on the marine ecosystems highlights the need for policies and integrated approaches for sustainable management of coastal areas. Spatial planning based on geographic information of human activities, ecological structures and functions, and their associated goods and services is a fundamental component in this context. Here, we evaluate the potential of predictive modeling to provide spatial data on one ecosystem function, mussel growth for use in such processes. We developed a methodology based on statistical modeling, spatial prediction, and mapping for the relative growth of the blue mussel, Mytilus edulis. We evaluated the performance of different modeling techniques and classification schemes using empirical measurements of growth from 144 sampling sites and data on biological, chemical, and physical predictors. Following comparisons of the different techniques and schemes, we developed random forest models to predict growth along the Swedish west coast. Implemented into GIS the best model produced in this study predicts that low, intermediate, and high growth rates can be expected in 53%, 32%, and 15% of modeled area, respectively. The results of this study also suggest that the nature and quality of predictor data hold the key to improving the predictive power of models. On a more general note, this study exemplifies a feasible approach based on measuring, modeling, and mapping for obtaining scientifically based spatial information on ecosystem functions and services affected by a complex set of factors. Such information is fundamental for maritime spatial planning and ecosystem‐based management and its importance is likely to increase in the future. Because of its close link to nutrient assimilation and production yield, site‐specific information of soft tissue growth such as the map of predicted growth rate developed in this study can be used as a tool for optimizing actions aimed at mitigating eutrophication and aquaculture operations and in maritime spatial planning processes of coastal areas.
Sterically Protected Diphosphenes
Authors: Yoshifuji Masaaki 
Published: December 2015

AbstractDiphosphenes with various kinds of sterically protecting groups are described and discussed with regard to 31P NMR spectroscopic data, X‐ray results, preparative methods, and some reactions including end‐on coordination complex formations. New results of theoretical calculations on the particular diphosphene (E)‐Mes*P=PMes* are also described.
Flavonoid‐Based Organometallics with Different Metal Centers – Investigations of the Effects on Reactivity and Cytotoxicity
Authors: Kurzwernhart Andrea , Mokesch Stephan , Klapproth Erik , Adib‐Ravazi Mahsa S. , Jakupec Michael A. , Hartinger Christian G. , Kandioller Wolfgang , Keppler Bernhard K. 
Published: December 2015

AbstractFlavonol‐derived OsII(cym) and RhIII‐Cp* complexes were synthesized and the impact of the metal center on aqueous stability, reactivity toward biomolecules, and cytotoxic activity was compared to RuII analogs. The RhIII complexes were the most stable to ligand release in aqueous solution and showed the highest preference for ubiquitin binding. Investigations on the reactivity toward nucleoside triphosphates revealed the clear affinity of RhIII to 5′‐dATP, whereas RuII and OsII prefer binding to 5′‐dGTP. Simultaneous incubation with amino acids and nucleoside triphosphates reveals the preference toward amino acids, indicating that binding to proteins might be a key step in the mechanism of action of this compound class. The complexes exhibit in vitro anticancer activities in the high nM to low μM range, confirming the flavonol scaffold as a promising O,O‐chelating ligand system for the development of anticancer active organometallics.
Alkaline Earth Complexes of a Sterically Demanding Guanidinate Ligand
Authors: Moxey Graeme J. , Blake Alexander J. , Lewis William , Kays Deborah L. 
Published: December 2015

AbstractThe synthesis of the guanidine MesN{C(NCy2)}N(H)Mes (LH; Mes = 2,4,6‐Me3C6H2, Cy = cyclohexyl), and its use as a proligand for the synthesis of alkaline earth metal complexes are reported. Described herein are (i) an unusual Hauser base cubane, (ii) a homoleptic and a base‐stabilized magnesium complex featuring the same guanidinate ligands, and (iii) the comparison of a series of alkaline earth (Mg, Ca, Sr, Ba) bis(guanidinate) complexes, which allows the opportunity to compare the changing trends in bonding as the Group is descended. The reaction between LH and MeMgI(OEt2)2 yields the Hauser base as a mixture of the tetramer [Mg4L4(μ3‐I)4] (1a) and dimer [Mg2L2(μ‐I)2(OEt2)2] (1b), and the reaction with two equivalents of MgnBu2 leads to the formation of four‐coordinate [MgL2] (2), which features a square‐planar geometry for the magnesium cation, or five‐coordinate [MgL2(THF)] (3), depending on the solvent used. 1a is the first crystallographically‐characterized cubane structure to consist of four LAeX (L = ligand, X = halide) units. The complexes [AeL2(THF)2] (Ae = Ca, 4; Ae = Sr, 5) and [BaL2] (6) were synthesized via redox transmetallation/ligand exchange reactions. Complex 6 is the first example of a homoleptic, monomeric barium complex of the NCN ligand family, with the structure stabilized by a number of barium‐arene interactions in the solid state.
Physicochemical properties, volatile compounds, and oxidative stability of cold pressed kernel oils from raw and roasted pistachio (Pistacia vera L. Var Kerman)
Authors: Ling Bo , Yang Xuanmin , Li Rui , Wang Shaojin 
Published: December 2015

Pistachio kernel oil (PKO) was prepared by cold‐pressing from raw (RPKO), conventional (CRPKO), and microwave (MRPKO) roasted kernels for Kerman pistachio. Physicochemical properties, bioactive compounds, antioxidant activities, and thermal behaviors of extracted oils were determined in this study. Volatile compounds were tentatively identified and semi‐quantified by headspace solid‐phase micro‐extraction combined with gas chromatography‐mass spectrometry technique. The results showed that there was no significant difference between oil samples for some physicochemical parameters and fatty acid profiles. Roasting treatments caused an increase in total phenolics and antioxidant capacity and a decrease in levels of total tocopherols and chlorophylls. The thermal transition temperatures of the RPKO were −47.15 and −19.85°C for crystallization, and −13.11 and 3.11°C for melting. Among the 43 volatile compounds identified, the major compounds were limonene, α‐pinene, β‐myrcene, hexanoic acid, and nonanal in RPKO. The levels of these compounds decreased after roasting. However, concentrations of pyrazines, furans, and pyrroles increased significantly as a result of roasting, especially for CRPKO. Using a PV of 15 meq/kg oil as a quality criterion, PKO stored in transparent glass bottles after exposed to fluorescent light (720 Lux) and room temperature conditions had an acceptable quality for only 30 days of storage.Practical applications: Pistachios are normally consumed as salted and roasted snacks or as an ingredient in bakery and confectionery products, desserts, and ice‐creams. With the increasing consumption and demand for novel edible oils, the market is expanding and creating space for the production of the pistachio kernel oil. After analyzing the physicochemical characteristics and volatile compounds, roasting treatments may provide additional volatile compounds in the pistachio kernel oil. The research results suggest that cold‐pressed pistachio kernel oil is highly susceptible to photo‐oxidative degradation, and must be stored in containers with light‐barrier properties together with the addition of some appropriate natural antioxidants.Physicochemical properties, volatile compounds, and oxidative stability of pistachio kernel oils obtained from different treated pistachio kernels (raw, conventional, and microwave roasting) by cold pressing method were analyzed. Results indicate that pistachio kernel oil can be produced by the cold pressing technique giving edible quality, which does not require chemical refining, and only a simple filtering or centrifugation to remove suspended plant materials may be needed. Conventional or microwave roasting treatments before pressing did not change the oil specifications significantly.
Ca2+‐complex stability of GAPAGPLIVPY peptide in gas and aqueous phase, investigated by affinity capillary electrophoresis and molecular dynamics simulations and compared to mass spectrometric results
Authors: Nachbar Markus , El Deeb Sami , Mozafari Mona , Alhazmi Hassan A. , Preu Lutz , Redweik Sabine , Lehmann Wolf Dieter , Wätzig Hermann 
Published: December 2015

Strong, sequence‐specific gas‐phase bindings between proline‐rich peptides and alkaline earth metal ions in nanoESI‐MS experiments were reported by Lehmann et al. (Rapid Commun. Mass Spectrom. 2006, 20, 2404–2410), however its relevance for physiological‐like aqueous phase is uncertain. Therefore, the complexes should also be studied in aqueous solution and the relevance of the MS method for binding studies be evaluated. A mobility shift ACE method was used for determining the binding between the small peptide GAPAGPLIVPY and various metal ions in aqueous solution. The findings were compared to the MS results and further explained using computational methods. While the MS data showed a strong alkaline earth ion binding, the ACE results showed nonsignificant binding. The proposed vacuum state complex also decomposed during a molecular dynamic simulation in aqueous solution. This study shows that the formed stable peptide–metal ion adducts in the gas phase by ESI‐MS does not imply the existence of analogous adducts in the aqueous phase. Comparing peptide–metal ion interaction under the gaseous MS and aqueous ACE conditions showed huge difference in binding behavior.
High-resolution accurate mass spectrometry as a technique for characterization of complex lysimeter leachate samples
Authors: Hand Laurence H. , Marshall Samantha J. , Saeed Mansoor , Earll Mark , Hadfield Stephen T. , Richardson Kevan , Rawlinson Paul 
Published: December 2015

Abstract

Lysimeter studies can be used to identify and quantify soil degradates of agrochemicals (metabolites) that have the potential to leach to groundwater. However, the apparent metabolic profile of such lysimeter leachate samples will often be significantly more complex than would be expected in true groundwater samples. This is particularly true for S-metolachlor, which has an extremely complex metabolic pathway. Consequently, it was not practically possible to apply a conventional analytical approach to identify all metabolites in an S-metolachlor lysimeter study, because there was insufficient mass to enable the use of techniques such as nuclear magnetic resonance. Recent advances in high-resolution accurate mass spectrometry, however, allow innovative screening approaches to characterize leachate samples to a greater extent than previously possible. Leachate from the S-metolachlor study was screened for accurate masses (±5 ppm of the nominal mass) corresponding to more than 400 hypothetical metabolite structures. A refined list of plausible metabolites was constructed from these data to provide a comprehensive description of the most likely metabolites present. The properties of these metabolites were then evaluated using a principal component analysis model, based on molecular descriptors, to visualize the entire chemical space and to cluster the metabolites into a number of subclasses. This characterization and principal component analysis evaluation enabled the selection of suitable representative metabolites that were subsequently used as exemplars to assess the toxicological relevance of the leachate as a whole. Environ Toxicol Chem 2016;35:1401–1412. © 2015 SETAC
Impact of type of child growth intervention program on caregivers’ child feeding knowledge and practices: a comparative study in Ga West Municipality, Ghana
Authors: Agbozo Faith , Colecraft Esi , Ellahi Basma 
Published: December 2015

AbstractCommunity‐based growth promotion (CBGP) delivered by community volunteers aims at enhancing the traditional growth monitoring and promotion (GMP) program delivered by community health nurses through the promotion of optimum infant and young child feeding (IYCF) leading to improved child growth. This study compared IYCF knowledge and practices among caregiver–child pairs (0–24 months) receiving child welfare services from CBGP (n = 124) and GMP (n = 108) programs. Semistructured questionnaires were used to interview caregivers on IYCF knowledge/practices and validated food frequency questionnaire used to record infants’ food intakes. Group differences were determined using Chi‐square and independent samples t‐tests (P < 0.05; 95% confidence interval [CI]). Mean IYCF knowledge scores were similar (CBGP: 10.84 ± 1.69 vs. GMP: 10.23 ± 1.38, P = 0.062). However, more CBGP caregivers (17%) were highly knowledgeable than their GMP counterparts (5%) (P = 0.011). Early breastfeeding initiation (CBGP: 54% vs. GMP: 28%, P < 0.0001), exclusive breastfeeding (CBGP: 73% vs. GMP: 56%, P = 0.001), and timely complementary feeding (CBGP: 72% vs. GMP: 49%, P = 0.014) were reportedly higher among CBGP caregivers. Underweight was 11% (CBGP: 8% vs. GMP: 14%, P = 0.154). Mean dietary diversity scores (10 food groups) were similar (CBGP: 4.49 ± 1.89 vs. GMP: 3.87 ± 1.89, P = 0.057) but more CBGP caregivers (77%) achieved minimum dietary diversity than their GMP counterparts (61%) (P = 0.035). Few caregivers achieved minimum meal frequency (CBGP: 31% vs. GMP: 29%, P = 0.486) and minimum acceptable diet (CBGP: 23% vs. GMP: 21%, P = 0.464) indicators. Number of children under 5 years owned by caregiver (adjusted odds ratio [AOR]: 0.405; 95% CI: 1.13–78.53, P = 0.038), her educational level (AOR: 0.112; 95% CI: 0.02–0.90, P = 0.040), and IYCF knowledge (AOR: 0.140; 95% CI: 0.03–0.79, P = 0.026) significantly predicted optimum child feeding. Nutrition education on optimum complementary feeding and birth spacing strategies should intensify.
The Granitztal tunnel chain / Tunnelkette Granitztal
Authors: Gschwandtner Gunter G. , Höhndorf Markus , Übleis Martin 
Published: December 2015

AbstractThe Granitztal tunnel chain, located after the Koralm Tunnel in a southward direction and adjoining the new IC station in the Lavanttal, essentially consists of the Deutsch Grutschen and Langer Berg Tunnels, which are being excavated cyclically, and the Granitztal gallery in cut‐and‐cover. The article offers a general overview of the project, described the geological and geotechnical conditions and compares the experience gained in the current early construction phase with the underlying conditions for design and tendering.Die Tunnelkette Granitztal in südlicher Richtung gesehen nach dem Koralmtunnel sowie anknüpfend an den neu zu errichtenden IC Bahnhof im Lavanttal umfasst im Wesentlichen die Tunnel Deutsch Grutschen und Langer Berg, die im zyklischen Vortrieb aufgefahren werden, sowie geographisch dazwischenliegend die Einhausung Granitztal, die in offener Bauweise erstellt wird. Der Beitrag gibt eine allgemeine Projektübersicht, beschreibt die geologischen und geotechnischen Verhältnisse und betrachtet die in der aktuellen frühen Bauphase gewonnenen Erkenntnisse mit den der Planung und Ausschreibung zugrunde liegenden Gegebenheiten.
The Lavanttal area: Construction phase node point in the key area of the Koralmbahn / Der Raum Lavanttal: Knotenpunkt in der Bauphase im Kernbereich der Koralmbahn
Authors: Zwittnig Gerald 
Published: December 2015

AbstractThe new Koralm railway line between Graz and Klagenfurt will connect the Lavanttal region in Lower Carinthia to the European railway network. This area is already a sensitive junction point, where activities for the adjacent tunnel building contracts and the future InterCity station overlap concerning construction time and available space. Activities will intensify in the technical equipment installation phase and demand well coordinated preliminary planning. Extensive framework conditions and requirements were already taken into account in the planning of the railway line to the new station, which is to fulfil development and intermodal connection functions resulting in a purposeful and modern configuration, also taking maintenance and tunnel rescue into account. The construction, equipment and activation phases in the Lavanttal region are being coordinated with detailed planning of procedures and logistics, with regular updates and refinements.Die Koralmbahn als neue Hochleistungsstrecke zwischen Graz und Klagenfurt wird künftig die Region Lavanttal in Unterkärnten an das überregionale Bahnnetz anbinden. Bereits in der Errichtungsphase ist dieser Bereich ein sensibler Knotenpunkt, an dem sich Bautätigkeiten in der Rohbauphase für die angrenzenden Tunnelbaulose sowie für den neuen, zukünftigen InterCity‐Bahnhof zeitlich und räumlich überlagern. In der Ausrüstungsphase verdichten sich die Abläufe und erfordern im Vorfeld eine gut aufeinander abgestimmte Planung. In der eisenbahntechnischen Streckenplanung des neuen Bahnhofs, der eine Erschließungs‐ und Verknüpfungsfunktion mit verschiedensten Verkehrsträgern erfüllen soll, waren bereits umfangreiche Randbedingungen und Anforderungen zu berücksichtigen und führten zu einer zweckmäßigen und modernen Konfiguration unter Mitberücksichtigung der Instandhaltung und der Tunnelrettung. Die Rohbau‐ und Ausrüstungs‐ sowie Inbetriebnahmephasen im Raum Lavanttal werden durch detaillierte Ablauf‐ und Logistikplanungen mit regelmäßigen Aktualisierungen und Verfeinerungen aufeinander abgestimmt.
Particular aspects of the tendering contract SBT3.1 “Tunnel Grautschenhof” / Besondere Aspekte des Ausschreibungsprojekts SBT3.1 Tunnel Grautschenhof
Authors: Klais Frank , Wagner Oliver K. , Proprenter Michael , Wolf Petra 
Published: December 2015

AbstractThe present invitation to tender for the third tunneling contract of the Semmering Base Tunnel is the last one to complete the tunnel. This contract section has not reached the dimensions of its preceding sections SBT2.1 and SBT1.1 concerning the extent of construction work and time for completion. Nonetheless it emerged to an extremely complex project caused by a gain of knowledge regarding the ground conditions, during the process of preparing the tender documents. This knowledge led to an adjustment containing comprehensive grouting measures and a temporary intermediate construction access via two vertical shafts. Furthermore a sophisticated order of construction sequences for the installation of facilities in the invert and the concrete lining had to be issued, which considered a progressive takeover by subsequent contractors. Additional challenges arose because the tendering documents were adjusted while concurrently the design of documents for the partial modification of the construction permission had to be prepared.Mit der dritten Tunnelbauausschreibung des Semmering‐Basistunnel wird der letzte Rohbauabschnitt in geschlossener Bauweise – das Baulos SBT3.1 “Tunnel Grautschenhof” – vergeben. Liegt dieses Baulos hinsichtlich Bauumfang und Bauzeit etwas hinter den Dimensionen seiner Vorgängerlose SBT2.1 und SBT1.1, so hat es sich im Zuge der Erstellung der Ausschreibungsdokumente auf Grund neuer Baugrunderkenntnisse zu einem äußerst komplexen Ausschreibungs‐ und Bauprojekt entwickelt. Umfangreiche Injektionsmaßnahmen, ein temporärer Zugang über zwei Schächte und ein komplexer Bauablauf für den Innenausbau mit gestaffelten Übergaben an das Nachfolgegewerk stellen die wesentlichsten Herausforderungen für den künftigen Bau dar. Die Änderung des Zwischenangriffs von einem Zugangstunnel auf zwei Schächte und die damit verbundene planungsparallele Umsetzung einer Änderung des teilkonzentrierten Genehmigungsprojektes für die Baugenehmigung erschwerten die Planungsphase zusätzlich.