bluuebunny/crossref_metadata_2025_split huggingface dataset:
Second generation Car–Parrinello molecular dynamics
Authors: Kühne Thomas D. 
Published: June 2014

Computer simulation methods, such as Monte Carlo or molecular dynamics, are very powerful theoretical techniques to provide detailed and essentially exact informations on rather complex classical many‐body problems. With the advent of ab initio molecular dynamics (AIMD), where finite‐temperature dynamical trajectories are generated using interatomic forces which are calculated on the fly using accurate electronic structure calculations, the scope of computational research has been greatly extended. This review is intended to outline the basic principles as well as being a survey of the field. Beginning with the derivation of Born–Oppenheimer molecular dynamics, the Car–Parrinello method and the recently devised Car–Parrinello‐like approach to Born–Oppenheimer molecular dynamics, which unifies the best of both schemes are discussed. The predictive power of the latter second‐generation Car–Parrinello molecular dynamics approach is demonstrated by several applications ranging from liquid metals to semiconductors and water. This development allows for ab initio simulations on much larger length and timescales than previously thought feasible.This article is categorized under:

Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics
Bayesian structural equation model
Authors: Lee Sik‐Yum , Song Xin‐Yuan 
Published: June 2014

Latent variables that should be measured by multiple observed variable are common in substantive research. Structural equation models (SEMs), which can be regarded as regression models with observed and latent variables, are useful models to assess interrelationships among these variables and have been widely applied to many fields. When applied with data augmentation and recent techniques in statistical computing, the Bayesian approach has been found to be a powerful tool for analysing many important extensions of the basic SEMs. Here, we introduce the basic SEM, present a brief discussion on the Bayesian approach and illustrate it with a simulation study, and review some recent extension, such as two‐level SEMs, transformation SEMs, and nonparametric SEMs. WIREs Comput Stat 2014, 6:276–287. doi: 10.1002/wics.1311This article is categorized under:

Statistical and Graphical Methods of Data Analysis > Bayesian Methods and Theory
Association of sociodemographic and clinical factors with the self-image and self-esteem of individuals with intestinal stoma
Authors: Salomé Geraldo Magela , de Almeida Sergio Aguinaldo 
Published: June 2014

Abstract
Objective To evaluate the clinical and sociodemographic factors and correlate them to the self-image and self-esteem.
Methods A study conducted at Ostomy Pole of PousoAlegre. The data were collected between December 2012 and May 2013. This was a non-probabilistic, by convenience, sample. For data collection, the Rosenberg Self-Esteem Scale/UNIFESP-EPM and Body Investment Scale were used. For statistical analysis, chi-squared test, Kruskal–Wallis test and Spearman correlation were used. Levels of significance of 5% (p
≤ 0.05) were considered.
Results Participants had a mean score of 10.81 in the Rosenberg Self-Esteem Scale/UNIFESP. Regarding Body Investment Scale results, the mean total score was 38.79; the mean in the domain of body image was 7.74, and for personal touch, 21.31. When comparing data related to the stoma and sociodemographic profiles with the Rosenberg Self-Esteem Scale/UNIFESP and Body Investment Scale, we realize that all patients demonstrated a decrease in self-esteem and self-image. Individuals were over 60 years old, male, retired, married and were not participants in support group/association. With regard to the characteristics of the stoma, those permanent colostomized had as causes of stoma implementation inflammatory disease and neoplasia; stomata measured between 20 and 40 mm; these people used two-piece devices. People who have not been notified that would be subjected to the stoma and in whom no demarcation was done showed worsening in self-esteem and self-image in relation to other features related to injury and sociodemographic data.
Conclusion Patients who participated in this study had low self-image and self-esteem in all characteristics of the stoma and in sociodemographic data, meaning that these individuals had negative feelings about their own bodies.
PROSPECTING CYANOBACTERIA-FORTIFIED COMPOSTS AS PLANT GROWTH PROMOTING AND BIOCONTROL AGENTS IN COTTON
Authors: PRASANNA RADHA , BABU SANTOSH , BIDYARANI NGANGOM , KUMAR ARUN , TRIVENI SODIMALLA , MONGA DILIP , MUKHERJEE ARUP KUMAR , KRANTHI SANDHYA , GOKTE-NARKHEDKAR NANDINI , ADAK ANURUP , YADAV KULDEEP , NAIN LATA , SAXENA ANIL KUMAR 
Published: June 2014

SUMMARYThe potential of cyanobacteria-based compost formulations was evaluated in cotton crop at two agro-ecological locations (Nagpur and Sirsa) as plant growth promoting (PGP) and biocontrol agents. Compost-based formulations fortified withCalothrixsp. orAnabaenasp. enhanced germination and fresh weight of plants, and microbiological activity by 10–15%, besides increased available nitrogen (by 20–50%) in soil at Nagpur. In the fungi-infected fields at Sirsa,Anabaena–T. viridebiofilmed formulation performed the best, recording 11.1% lower plant mortality than commercialTrichodermaformulation. Scanning electron microscopy confirmed the colonisation of inoculated cyanobacteria/biofilms on roots. Significant correlation between mortality, increased activity of hydrolytic enzymes and fresh weight of plant roots were recorded.Calothrixsp. andAnabaenasp. proved promising as both PGP and biocontrol agents, while biofilmed formulations substantially reduced mortality of cotton plants in sick plots. This study illustrates the promise of cyanobacteria as viable inoculation option for integrated nutrient and pest management strategies of cotton.
The reproductive biology of the grey triggerfish Balistes capriscus (Pisces: Balistidae) in the Gulf of Gabès (south-eastern Mediterranean Sea)
Authors: Kacem Hichem , Neifar Lassâd 
Published: June 2014

Fundamental information on the reproductive biology of the grey triggerfish Balistes capriscus from the Gulf of Gabès (south-eastern Mediterranean Sea) is based on 751 specimens, collected between June 2005 and May 2010, from commercial catches at different fishing ports at Chebba (34°14′N 11°06′E), Kerkennah (34°45′N 11°17′E) and Zarzis (33°41′N 11°48′E). The species were caught in this area using pelagic trawl nets. The calculation of the gonadosomatic index suggested that the spawning season of grey triggerfish occurred mainly between July and mid-September with a peak in July, coinciding with summer time. The first maturation occurred at 20.26 cm fork length for females and 21.3 cm fork length for males. The monthly values of hepatosomatic index and condition factor (K) indicated that the liver was the most severely stressed organ in the reproduction process of energy transfer. The absolute fecundity (F) ranged from 290,120 to 984,990 eggs per female. The fecundity of the species was determined by the size and weight of the individuals.
On a find of a Preboreal domestic dog (Canis familiaris L.) from Star Carr, Yorkshire, with remarks on other Mesolithic dogs
Authors: Degerbøl Magnus 
Published: June 2014

The acquisition of domestic animals was an epoch-making event in cultural evolution. When did man arrive at such a cultural standard that he was able to live in fairly peaceful coexistence with wild animals, and start the process of taming which finally produced genuine tame or domestic animals? It appears that for hundreds of thousands of years man lived as food-gatherer, hunter or fisherman without domestic animals of any kind. At least the presence of domestic animals was not shown in any of the many palaeolithic settlements known today, nor from the palaeolithic cave-drawings. Only from the Mesolithic is there the first certain, but weak evidence of any domestic animal and the finds show that the dog was among the first animals to be domesticated and attached to human settlements.Among the oldest and best-known skeletal material of the domestic dog are the Danish finds from the Maglemosian settlements from the bogs at Mullerup, Svaerdborg, Holmegaard, Lundby and Aamosen near Halleby river, all in Zealand. Very few dog bones were found, although tens of thousands of bones have been excavated from these settlements. The dog bones, like those of other animals used for food, were very fragmentary, and several showed marks where they had been cut.The Maglemosian settlements date from the Boreal period, pollen zones V and VI, i.e. they go back to the time when Denmark was covered with vast pine forests and was part of the European continent.
Evidence for global cooling in the Late Cretaceous
Authors: Linnert Christian , Robinson Stuart A. , Lees Jackie A. , Bown Paul R. , Pérez-Rodríguez Irene , Petrizzo Maria Rose , Falzoni Francesca , Littler Kate , Arz José Antonio , Russell Ernest E. 
Published: June 2014

AbstractThe Late Cretaceous ‘greenhouse’ world witnessed a transition from one of the warmest climates of the past 140 million years to cooler conditions, yet still without significant continental ice. Low-latitude sea surface temperature (SST) records are a vital piece of evidence required to unravel the cause of Late Cretaceous cooling, but high-quality data remain illusive. Here, using an organic geochemical palaeothermometer (TEX86), we present a record of SSTs for the Campanian–Maastrichtian interval (~83–66 Ma) from hemipelagic sediments deposited on the western North Atlantic shelf. Our record reveals that the North Atlantic at 35 °N was relatively warm in the earliest Campanian, with maximum SSTs of ~35 °C, but experienced significant cooling (~7 °C) after this to <~28 °C during the Maastrichtian. The overall stratigraphic trend is remarkably similar to records of high-latitude SSTs and bottom-water temperatures, suggesting that the cooling pattern was global rather than regional and, therefore, driven predominantly by declining atmospheric pCO2 levels.
Cyclone-induced rapid creation of extreme Antarctic sea ice conditions
Authors: Wang Zhaomin , Turner John , Sun Bo , Li Bingrui , Liu Chengyan 
Published: June 2014

AbstractTwo polar vessels, Akademik Shokalskiy and Xuelong, were trapped by thick sea ice in the Antarctic coastal region just to the west of 144°E and between 66.5°S and 67°S in late December 2013. This event demonstrated the rapid establishment of extreme Antarctic sea ice conditions on synoptic time scales. The event was associated with cyclones that developed at lower latitudes. Near the event site, cyclone-enhanced strong southeasterly katabatic winds drove large westward drifts of ice floes. In addition, the cyclones also gave southward ice drift. The arrival and grounding of Iceberg B9B in Commonwealth Bay in March 2011 led to the growth of fast ice around it, forming a northward protruding barrier. This barrier blocked the westward ice drift and hence aided sea ice consolidation on its eastern side. Similar cyclone-induced events have occurred at this site in the past after the grounding of Iceberg B9B. Future events may be predictable on synoptic time scales, if cyclone-induced strong wind events can be predicted.
Adaptive noise suppression filter based integrated voltage and frequency controller for two‐winding single‐phase self‐excited induction generator
Authors: Kalla Ujjwal Kumar , Singh Bhim , Murthy S.S. 
Published: June 2014

In this study, an adaptive noise suppression filter based control algorithm is proposed for integrated voltage and frequency controller (IVFC) of a speed governor‐free hydro turbine driven single‐phase self‐excited induction generator (SEIG). A voltage source converter (VSC) is employed to control the terminal voltage of SEIG with adjustable reactive power. It also mitigates the harmonics injected by non‐linear loads in the SEIG system. A resistive dump load with a chopper is connected at dc‐bus of VSC. The dump load is controlled to regulate the system frequency at varying loads and mechanical power input to the unregulated micro hydro turbine during seasonal changes. The frequency estimation and phase shifting technique is used for frequency estimation and for generation of quadrature signal of point of common coupling voltage. The proposed IVFC is designed, developed and implemented using a digital signal processor for a two‐winding single‐phase SEIG of 5 kW rating and test results are presented to demonstrate its performance under steady state and dynamic conditions.
Key network approach reveals new insight into Alzheimer's disease
Authors: Schluesener Jan K. , Zhu Xiaomei , Schluesener Hermann J. , Wang Gao‐Wei , Ao Ping 
Published: June 2014

Alzheimer's disease (AD) is a severe neurodegenerative disorder without curative treatment. Extensive data on pathological molecular processes have been accumulated over the last years. These data combined allows a systems biology approach to identify key regulatory elements of AD and to establish a model descriptive of the disease process which can be used for the development of therapeutic agents. In this study, the authors propose a closed network that uses a set of nodes (amyloid beta, tau, beta‐secretase, glutamate, cyclin‐dependent kinase 5, phosphoinositide 3‐kinase and hypoxia‐induced factor 1 alpha) as key elements of importance to the pathogenesis of AD. The proposed network, in total 39 nodes, is able to become a novel tool capable of providing new insights into AD, such as feedback loops. Further, it highlights interconnections between pathways and identifies their combination for therapy of AD.
Cytochrome P450-generated metabolites derived from ω-3 fatty acids attenuate neovascularization
Authors: Yanai Ryoji , Mulki Lama , Hasegawa Eiichi , Takeuchi Kimio , Sweigard Harry , Suzuki Jun , Gaissert Philipp , Vavvas Demetrios G. , Sonoda Koh-Hei , Rothe Michael , Schunck Wolf-Hagen , Miller Joan W. , Connor Kip M. 
Published: June 2014

Significance
The ω-3 long-chain polyunsaturated fatty acids are a class of dietary lipids that are highly enriched in the central nervous system and the retina. We demonstrate that dietary enrichment with ω-3s suppresses choroidal neovascularization in a mouse model of age-related macular degeneration (AMD), a leading cause of blindness. The ω-3s have anti-inflammatory properties and compete with ω-6s for downstream lipid metabolite synthesis at the cytochrome P450 (CYP) level. Specifically, 17,18- epoxyeicosatetraenoic acid and 19,20- epoxydocosapentaenoic acid derived from the CYP pathway were identified by liquid chromatography-tandem MS and found to confer protection. Systemic immune-cell recruitment and adhesion-molecule regulation were dampened significantly in mice receiving ω-3s. These findings provide a unique mechanism whereby specific CYP-derived lipid metabolites regulate angiogenesis in a mouse model of AMD.
Multiscale simulation reveals a multifaceted mechanism of proton permeation through the influenza A M2 proton channel
Authors: Liang Ruibin , Li Hui , Swanson Jessica M. J. , Voth Gregory A. 
Published: June 2014

Significance
The M2 channel in the influenza A virus is one of three commonly targeted proteins in the viral membrane. Proton permeation across the M2 channel acidifies the virion, releasing the viral RNA and core proteins. This work constitutes, to our knowledge, the first complete characterization of this process by multiscale computer simulation, and the results are in quantitative agreement with prior experimental measurements. The simulations confirm that the mechanism involves a “shuttling” of protons through the His37 tetrad and that the rate-limiting step is histidine deprotonation. The results also reveal several important features, including a large barrier for protons to reach the His37 tetrad and increased conductance for lower pH values due to channel broadening and increased solvent dynamics despite larger charge repulsion.
Climate change underlies global demographic, genetic, and cultural transitions in pre-Columbian southern Peru
Authors: Fehren-Schmitz Lars , Haak Wolfgang , Mächtle Bertil , Masch Florian , Llamas Bastien , Tomasto Cagigao Elsa , Sossna Volker , Schittek Karsten , Isla Cuadrado Johny , Eitel Bernhard , Reindel Markus 
Published: June 2014

SignificanceIt has long been assumed that climate played a major role in the population history of the Central Andes. Although adaptations of the Andean populations to climatic changes such as the intensification of agriculture have been inferred from the archaeological record, evidence for demographic adaptations such as migration is missing so far. In this paper, ancient DNA data from populations that lived in southern Peru between 840 BC and 1450 AD provide evidence for two large-scale migrations in the Central Andes coincident with episodes of drought and increased climatic variability. These migrations led to a successive genetic homogenization of southern Peruvian populations generally attributed to intrusions by the late pre-Columbian highland empires such as the Wari, Tiwanaku, or Inca.
Inhibition of Ninjurin 1 restores erectile function through dual angiogenic and neurotrophic effects in the diabetic mouse
Authors: Yin Guo Nan , Choi Min Ji , Kim Woo Jean , Kwon Mi-Hye , Song Kang-Moon , Park Jin-Mi , Das Nando Dulal , Kwon Ki-Dong , Batbold Dulguun , Oh Goo Taeg , Koh Gou Young , Kim Kyu-Won , Ryu Ji-Kan , Suh Jun-Kyu 
Published: June 2014

Significance
Curative treatment modalities for erectile dysfunction (ED) are not available. Penile erection is a neurovascular phenomenon, and ED is caused mainly by vascular and neurologic disturbances. Here we demonstrate that inhibition of nerve injury-induced protein 1 promotes penile angiogenesis and neural regeneration through angiopoietin-1–Tie2 signaling and rescues erectile function in diabetic mice. Our preclinical work shed light on the application of therapeutic angiogenesis and neural regeneration for the treatment of human ED.
Dopamine transporters govern diurnal variation in extracellular dopamine tone
Authors: Ferris Mark J. , España Rodrigo A. , Locke Jason L. , Konstantopoulos Joanne K. , Rose Jamie H. , Chen Rong , Jones Sara R. 
Published: June 2014

Significance
The mechanism for diurnal (i.e., light/dark) oscillations in extracellular dopamine tone in mesolimbic and nigrostriatal systems is unknown. This is because, unlike other neurotransmitter systems, variation in dopamine tone does not correlate with variation in dopamine cell firing. The current research pinpoints the dopamine transporter as a critical governor of diurnal variation in both extracellular dopamine tone and the intracellular availability of releasable dopamine. These data describe shifts in the function of the dopamine system over time, which may have implications for diurnal effects on dopamine-dependent learning, sleep/wake behavior, locomotor activity, reward, and drug addiction.
Synthesis and photophysical studies of self-assembled multicomponent supramolecular coordination prisms bearing porphyrin faces
Authors: Shi Yanhui , Sánchez-Molina Irene , Cao Changsheng , Cook Timothy R. , Stang Peter J. 
Published: June 2014

Significance
Sunlight is an attractive energy source because it is available in amounts that far exceed current and future global demands. Its use, however, requires materials that can efficiently absorb visible wavelength photons. Nature has evolved light-harvesting complexes comprising many pigment molecules to act as antennae, inspiring synthetic designs that similarly organize many chromophores. One method for constructing multiple-pigment ensembles is to use coordination-driven self-assembly. Porphyrin molecules are excellent candidates for both light harvesting and self-assembly, owing to their photophysical properties and rigid framework that allows for directional bonding. Here, we describe the construction of porphyrin prisms using multicomponent self-assembly, wherein 14 total building blocks organize into well-defined metallacages in a single step.
Role of diacylglycerol activation of PKCθ in lipid-induced muscle insulin resistance in humans
Authors: Szendroedi Julia , Yoshimura Toru , Phielix Esther , Koliaki Chrysi , Marcucci Mellissa , Zhang Dongyan , Jelenik Tomas , Müller Janette , Herder Christian , Nowotny Peter , Shulman Gerald I. , Roden Michael 
Published: June 2014

Significance
Muscle insulin resistance is a major factor in the pathogenesis of type 2 diabetes, but the underlying cellular mechanisms are yet unclear. This study found that muscle diacylglycerol content was temporally associated with protein kinase Cθ activation and impairment of insulin signaling in human skeletal muscle. A similar relationship between muscle diacylglycerol content and protein kinase Cθ activation was observed in insulin-resistant obese and type 2 diabetic individuals. In contrast, we observed no relationship between other putative mediators of muscle insulin resistance including ceramides, acylcarnitines, or circulating adipocytokines. These data support the hypothesis that diacylglycerol activation of protein kinase Cθ and subsequent impairment of insulin signaling plays a major role in the pathogenesis of muscle insulin resistance in humans.
Hydrogen/deuterium exchange of cross-linkable α-amino acid derivatives in deuterated triflic acid
Authors: Wang Lei , Murai Yuta , Yoshida Takuma , Okamoto Masashi , Masuda Katsuyoshi , Sakihama Yasuko , Hashidoko Yasuyuki , Hatanaka Yasumaru , Hashimoto Makoto 
Published: June 2014

Abstract
In this paper we report here a hydrogen/deuterium exchange (H/D exchange) of cross-linkable α-amino acid derivatives with deuterated trifluoromethanesulfonic acid (TfOD). H/D exchange with TfOD was easily applied to o-catechol containing phenylalanine (DOPA) within an hour. A partial H/D exchange was observed for trifluoromethyldiazirinyl (TFMD) phenylalanine derivatives. N-Acetyl-protected natural aromatic α-amino acids (Tyr and Trp) were more effective in H/D exchange than unprotected ones. The N-acetylated TFMD phenylalanine derivative afforded slightly higher H/D exchange than unprotected derivatives. An effective post-deuteration method for cross-linkable α-amino acid derivatives will be useful for the analysis of biological functions of bioactive peptides and proteins by mass spectrometry.
The Power of Political Communication
Authors: Tesler Michael , Zaller John 
Published: June 2014

Abstract
Most scholars agree that the effects of mass communication are more than minimal. We find, however, that most communication effects are short-lived, involve mainly weakly held attitudes, and produce no political consequences. Party cues conveyed in mass communication can change attitudes, but usually weakly held ones; when individuals hold strong views, they often change parties rather than change attitudes. Non-partisan communication may not durably change any attitudes, even weakly held ones. These conclusions, derived from field studies rather than laboratory experiments, raise the old minimal effects question in a new form: How politically important are the effects of mass communication? Our answer is that it depends on context. Short-term communication effects can be quite consequential if they occur close to a relevant political decision, such as an election or congressional vote. Communication that continues over a long period of time, such as messages carrying the value of racial equality, may also be important. Short-term or episodic communication that aims to produce a generally informed citizenry, independent of any political decision, may have little importance.