bluuebunny/crossref_metadata_2025_split huggingface dataset:
The effect of structure and phase transformation on the mechanical properties of Re2N and the stability of Mn2N
Authors: Du Xiang Po , Lo Veng Cheong , Wang Yuan Xu 
Published: September 2011

AbstractFirst‐principles calculations were carried out on recently synthesized Re2 and Re3 as well as hypothetical Tc and Mn nitrides. It is found that structure and covalent bonds play an important role in determining mechanical properties. Under a large strain along (0001)〈1010〉direction, Re2N undergoes a phase transformation with a slight increase in ideal shear strength. On the other hand, it is transformed into a phase with weaker mechanical properties, if the strain is along Re2〈1210〉 direction. Mn2N can be synthesized under moderate conditions due to its more negative formation energy. Re2N, Re3N, and Mn2N show structure‐related mechanical property under larger strains to ReB2 but exhibit much lower ideal strengths, which is attributed to the larger ionicity of cation–anion bond. Three‐dimensional framework of strong covalent bonds is thus highly recommended to design superhard materials. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Linear‐scaling soft‐core scheme for alchemical free energy calculations
Authors: Buelens Floris P. , Grubmüller Helmut 
Published: September 2011

AbstractAlchemical free energy calculations involving the removal or insertion of atoms into condensed phase systems generally make use of soft‐core scaling of nonbonded interactions, designed to circumvent numerical instabilities that arise from weakly interacting “hard” atoms in close proximity. Current methods model soft‐core atoms by introducing a nonlinear dependence between the shape of the interaction potential and the strength of the interaction. In this article, we propose a soft‐core method that avoids introducing such a nonlinear dependence, through the application of a smooth flattening of the potential energy only in a region that is energetically accessible under normal conditions. We discuss the benefits that this entails and explore a selection of applications, including enhanced methods for the estimation of free energy differences and for the automated optimization of the placement of intermediate states in multistage alchemical calculations. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Pairwise verlet lists: Combining cell lists and verlet lists to improve memory locality and parallelism
Authors: Gonnet Pedro 
Published: September 2011

AbstractVerlet lists, which are commonly used in many particle‐based simulations, are not suited for modern, shared‐memory parallel multicore architectures. In this article, we introduce pairwise Verlet lists: local Verlet lists containing only interacting particle pairs between a pair of neighboring computational cells. We show that these pairwise Verlet lists are more efficient and scale much better than the traditional global Verlet list, both on a single processor as well as on multiple shared‐memory cores. The improved performance on a single core makes them an interesting option for distributed‐memory simulations as well. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Synthesis and Bioactivity of Novel Bis‐heterocyclic Compounds Containing Pyrazole and Oxadiazoline
Authors: Yang Jin‐Feng , Cao Hong , Liu Hong , Li Bing‐Qi , Ma Yan‐Mei 
Published: September 2011

AbstractNucleophilic addition of the starting material 3‐aryl‐1‐phenyl‐4‐formylpyrazoles (1∼3) and 4‐substituted aryloxyacetyl hydrazine (4a∼4e) afford hydrazone compounds containg pyrazolyl (5a∼5e, 6a∼6e, 7a∼7e) in the ethanol. These adducts were refluxed in Ac2O and furnished a series of novel bis‐hetero‐cyclic compounds. (8a∼8e, 9a∼9e, 10a∼10e) via cyclic reaction. The structures of all newly synthesized compounds were established by IR, 1H NMR, MS and elemental analysis. New compounds conducted preliminary tests of antibacterial activities about Fusarium oxyaporium, Verticillium dahliae, Rhizoctonia solani, Pychium aphanidermatum, Alternaria solani, Sclerotinia sclerotiorum. The results showed that the inhibiting rate of the bis‐heterocyclic compounds (8a∼8e, 9a∼9e, 10a∼10e) was higher than the pyrazolyl hydrazones (5a∼5e, 6a∼6e, 7a∼7e) obviously.
Mechanistic Study on the Ozone‐Mercury Reaction and the Effect of Water and Water Dimer Molecules
Authors: Vahedpour Morteza , Tozihi Manijeh , Nazari Fariba 
Published: September 2011

AbstractThe thermodynamics and mechanism of the reaction of elemental mercury with ozone has been studied computationally. The effect of water and water dimer molecules on the reaction has also been investigated. For dry reaction, we obtained two pathways and geometry optimization, atoms in molecules analysis and vibrational frequencies of all component of reaction have been used for confirming of reaction mechanism. Thermodynamic variable of reaction has been calculated. For the reaction in the presence of the water, our studies focus on ozone‐mercury complex reaction with water and water dimer and obtained the mechanism of reactions. Comparison of wet and dry reaction shows the energy profile of reaction decreases with water molecule correspond to experimental prediction. Calculated thermodynamic variable of all reaction shows the Gibbs free energy of reaction decreases with the number of water molecule.
Fischelactone B: A New Eremophilane Dimer from Ligularia fischeri
Authors: Xie Wei‐Dong , Liu Yong‐Heng , Weng Cheng‐Wu , Zhao Hong , Row Kyung Ho 
Published: September 2011

AbstractA new eremophilane dimer, namely fischelactone B, was isolated from the roots of Ligularia fischeri. Its structure was established on the basis of spectroscopic data, including IR, HR‐ESI‐MS, and 1D NMR and 2D NMR spectroscopy.
Prenatal sonographic monitoring of idiopathic megacystis
Authors: Cavoretto Paolo , Lesma Arianna , Spagnolo Daniele , Valsecchi Luca , Negretto Alice , Candiani Massimo 
Published: September 2011

AbstractThis case report is of a female fetus diagnosed with severe idiopathic megacystis at 21 weeks of pregnancy. Sonographic monitoring demonstrated normal amniotic fluid volume and renal structures, absence of hydronephrosis, ureteral dilation, and associated abnormalities. Conservative management was chosen with postnatal confirmation of diagnosis. The neonate presented seizures, and subsequent magnetic resonance imaging demonstrated transverse sinus thrombosis with adjacent ischemic damage. At present, the infant is 2 years old, and she is thriving normally and maintains urinary continence with spontaneous voidings. © 2011 Wiley Periodicals, Inc. J Clin Ultrasound, 2013
Diet restriction and life history trade‐offs in short‐ and long‐lived species of Daphnia
Authors: Latta Leigh Clark , Frederick Shannon , Pfrender Michael Eugene 
Published: September 2011

AbstractThe life‐extending effects of diet restriction are well documented. One evolutionary model that accounts for this widespread conservation is the resource allocation model, where the selected individuals are those that can delay reproduction during periods of resource limitation. In this study, we use closely related species of a model organism, Daphnia, with widely divergent lifespans to address the relationship between diet restriction and longevity and assess whether the relationships are owing to trade‐offs between reproductive and somatic investment. Specifically, we conducted a common garden experiment and constructed reaction norms for lifespan, fecundity, and body size as a function of food concentration. Our study provides evidence that the short‐lived species in our study, D. pulex, shows the classically observed relationship of enhanced lifespan in response to reduced diet intake, but does not divert resources to somatic maintenance at the expense of reproduction during chronic diet restriction. In contrast, we find no evidence that the long‐lived species in our study, D. pulicaria, gains any life‐extending effects through diet restriction. Combined, our results provide evidence that the resource allocation model is not sufficient to explain the evolution of diet‐mediated lifespan plasticity. J. Exp. Zool. 315:610–617, 2011. © 2011 Wiley Periodicals, Inc.
Endonucleases: tools to correct the dystrophin gene
Authors: Rousseau Joel , Chapdelaine Pierre , Boisvert Sébastien , Almeida Luciana P. , Corbeil Jacques , Montpetit Alexandre , Tremblay Jacques P. 
Published: September 2011

AbstractBackgroundVarious endonucleases can be engineered to induce double‐strand breaks (DSBs) in chosen DNA sequences. These DSBs are spontaneously repaired by nonhomologous‐end‐joining, resulting in micro‐insertions or micro‐deletions (INDELs). We detected, characterized and quantified the frequency of INDELs produced by one meganuclease (MGN) targeting the RAG1 gene, six MGNs targeting three introns of the human dystrophin gene and one pair of zinc finger nucleases (ZFNs) targeting exon 50 of the human dystrophin gene. The experiments were performed in human cells (i.e. 293 T cells, myoblasts and myotubes).MethodsTo analyse the INDELs produced by the endonucleases the targeted region was polymerase chain reaction amplified and the amplicons were digested with the Surveyor enzyme, cloned in bacteria or deep sequenced.ResultsEndonucleases targeting the dystrophin gene produced INDELs of different sizes but there were clear peaks in the size distributions. The positions of these peaks were similar for MGNs but not for ZFNs in 293 T cells and in myoblasts. The size of the INDELs produced by these endonucleases in the dystrophin gene would have permitted a change in the reading frame. In a subsequent experiment, we observed that the frequency of INDELs was increased by re‐exposition of the cells to the same endonuclease.ConclusionsEndonucleases are able to: (i) restore the normal reading of a gene with a frame shift mutation; (ii) delete a nonsense codon; and (iii) knockout a gene. Endonucleases could thus be used to treat Duchenne muscular dystrophy and other hereditary diseases that are the result of a nonsense codon or a frame shift mutation. Copyright © 2011 John Wiley & Sons, Ltd.
Worldviews and leadership: Thinking and acting the bigger pictures
Authors: Valk John , Belding Stephan , Crumpton Alicia , Harter Nathan , Reams Jonathan 
Published: September 2011

AbstractLeadership is about ideas and actions. Put simply, it is about implementing new ideas into creative actions to achieve desired results. Doing so, however, is far from simple. We know leadership requires considerable skills and abilities. It requires knowledge and insight—about one's organization or entity, its people, goals, strengths and market niche. Yet, something more is needed. Leadership also requires a kind of awareness beyond the immediate, an awareness of the larger pictures—of paradigms that direct us, beliefs that sustain us, values that guide us and principles that motivate us, our worldviews.This article will, first, briefly examine how the concept of worldviews is used in leadership study and the contexts in which it arises. Second, it will critically look at worldviews, recognizing that they are not always coherent and that our belief systems are often fragmented and incomplete. Third, it will argue for the relevance of the concept worldview in leadership study as a way to explore various visions of life and ways of life that may be helpful in overcoming the challenges we face today. Fourth, it will examine how national and global issues impact worldview construction, especially among the millennial generation. Our conclusions set some directions for leadership action in light of worldview issues.
The leadership labyrinth
Authors: de Jong Annemarie 
Published: September 2011

AbstractForty years ago, the questions most discussed among those who cared about leadership were “is leadership possible among those who don't have titles and positions?”; “what are the characteristics possessed by effective leaders?”; and “how do we find the people who are the best leaders and help them prepare for positions that will allow them to have an impact?” After many conversations, conferences, research studies, and books, the terrain has shifted among scholars. Now the conversations focus on questions such as “If leadership is a shared responsibility among members of groups, how can the full leadership potential of all be cultivated?”; “What role do collaborators play in empowering positive leadership and defending against those who misuse it?”; and “How can organizations cultivate cultures that support and encourage visionary leadership dedicated to benefitting all?”The shift in the questions that leadership educators now explore, coupled with the breadth and variety of the initiatives dedicated to nurturing it, demonstrate that leadership can be taught. More importantly, the practice of leadership demonstrates that many can pursue leadership and that they must if the opportunities of the 21st century are to be fulfilled. The conversations and the needs for leadership have both shifted and it is now incumbent on those who value leadership most to agree to unifying perspectives that can draw us together in common purpose. From your vantage point, what are the crucial conversations, next steps, and/or thoughts for consideration as we enter the second decade of the 21st century?
Spinal cord regeneration in a tail autotomizing urodele
Authors: Dawley Ellen M. , O. Samson Shoji , Woodard Kenton T. , Matthias Kathryn A. 
Published: September 2011

AbstractAdult urodele amphibians possess extensive regenerative abilities, including lens, jaws, limbs, and tails. In this study, we examined the cellular events and time course of spinal cord regeneration in a species, Plethodon cinereus, that has the ability to autotomize its tail as an antipredator strategy. We propose that this species may have enhanced regenerative abilities as further coadaptations with this antipredator strategy. We examined the expression of nestin, vimentin, and glial fibrillary acidic protein (GFAP) after autotomy as markers of neural precursor cells and astroglia; we also traced the appearance of new neurons using 5‐bromo‐2′‐deoxyuridine/neuronal nuclei (BrdU/NeuN) double labeling. As expected, the regenerating ependymal tube was a major source of new neurons; however, the spinal cord cranial to the plane of autotomy showed significant mitotic activity, more extensive than what is reported for other urodeles that cannot autotomize their tails. In addition, this species shows upregulation of nestin, vimentin, and GFAP within days after tail autotomy; further, this expression is upregulated within the spinal cord cranial to the plane of autotomy, not just within the extending ependymal tube, as reported in other urodeles. We suggest that enhanced survival of the spinal cord cranial to autotomy allows this portion to participate in the enhanced recovery and regeneration of the spinal cord. J. Morphol. 2011. © 2011 Wiley Periodicals, Inc.
Finite element modeling for optimization of microwave heating of in‐shell eggs and experimental validation
Authors: Dev Satyanarayan R. S. , Gariépy Yvan , Orsat Valérie , Raghavan G.S.Vijaya 
Published: September 2011

SUMMARYConsidering microwave (MW) heating as a viable alternative for in‐shell pasteurization of eggs, after the simulation of the MW heating process by using a finite element model, process optimization was carried out to determine the most effective procedure and design for the process. The varying parameters obtained by using different modeling techniques for MW heating of in‐shell eggs were optimized. Laboratory‐scale experimental trials were conducted to test the validity and effectiveness of the optimized parameters. The optimal parameters set forth were found to be more efficient in terms of heating time and uniformity. MW heating appeared to be a viable alternative for the pasteurization of in‐shell eggs. Copyright © 2011 John Wiley & Sons, Ltd.
Interaction of endophytic microbes with legumes
Authors: Dudeja S. S. , Giri Rupa , Saini Ranjana , Suneja‐Madan Pooja , Kothe Erika 
Published: September 2011

AbstractLarge numbers of bacterial and fungal endophytes have been reported from different plant tissues: roots, nodules, leaves, flowers and sprouts of legumes, with numbers ranging from few to more than 150. Endophytes can accelerate seedling emergence, promote plant establishment under adverse conditions and enhance plant growth. Endophytic microbes promote plant growth by helping plants in acquiring nutrients, e.g. via nitrogen fixation, phosphate solubilization or iron chelation, by preventing pathogen infections via antifungal or antibacterial agents, by outcompeting pathogens for nutrients by siderophore production, or by establishing the plant's systemic resistance. Further growth promotion is affected by producing phytohormones such as auxin or cytokinin, or by producing the enzyme 1‐aminocyclopropane‐1‐carboxylate (ACC) deaminase, which lowers plant ethylene levels. For establishment of endophytes in different tissues, endophytic microbes must be compatible with the host plants and able to colonize the tissues of the host plants without being recognized as pathogens. A particular bacterium or fungus may affect plant growth and development using one or more of these mechanisms, and they may use different mechanisms at various times. The population density of endophytes is highly variable, depending mainly on the microbial species and host genotypes, developmental stage and environmental conditions. Genotypic and cultivar specific endophytes have also been reported. The quantum benefit derived by plants from an endophyte and vice versa is still not clear. It seems that the endophytic genus or species best adapted for living inside a plant is naturally selected. Here, we concentrate on soil or rhizosphere‐derived endophytes recruited out of a large pool of soil or rhizospheric microbes. Some endophytes are more aggressive colonizers and displace others, but seeming lack of strict specificity has been observed. However, the processes of host‐microbe signaling and colonization and the mechanisms leading to mutual benefits are less‐well characterized. It is still not clear which population of microorganisms (endophytes or rhizospheric) promotes plant growth and the way the interactions among endophytes influence plant productivity. Though attempts to know the molecular ecology and interactions are underway, a high amount of progress is required to fully understand the mechanism of establishment, the way interactions take place in planta, between different microbes and plants and exlusive benefits by endophytes and plants. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Significant damage‐rescuing effects of wood vinegar extract in living Caenorhabditis elegans under oxidative stress
Authors: Cai Kezhou , Jiang Shaotong , Ren Chong , He Yujie 
Published: September 2011

AbstractBACKGROUND: Wood vinegar (WV), a byproduct from the charcoal production process, has been reported to have excellent antioxidant capability by chemical examination. However, the biological effect of WV in living animals is still unknown. In this study, a simple model organism, the nematode Caenorhabditis elegans, was used as an in vivo system to assess the biological effects of wood vinegar through the development, lifespan, brood size, germline cell apoptosis and superoxide dismutase (SOD) level.RESULTS: Wood vinegar extract (WVE) promoted the development, prolonged the lifespan and increased the brood size in reactive oxidative species (ROS)‐sensitive mutant worms. WVE treatment rescued the effects of damage in germline cell apoptosis and SOD upregulation induced by paraquat, an ROS generator, to the control level. Additionally, WVE showed comparative ability in rescuing damage as compared with L‐ascorbic acid and α‐tocopherol.CONCLUSION: WVE treatment exhibits a remedial/beneficial effect on ROS‐sensitive mutant under normal cultural conditions and on wild‐type worms under oxidative stress. ROS scavenging is involved in the damage‐rescuing mechanism. This study will provide a basal biological and nutritional exploration for the use of WV as a functional food, and for the substitution of chemical antioxidants with side effects in food. Copyright © 2011 Society of Chemical Industry
Simulating response of N2O emissions to fertiliser N application and climatic variability from a rain‐fed and wheat‐cropped soil in Western Australia
Authors: Li Yong , Barton Louise , Chen Deli 
Published: September 2011

AbstractBACKGROUND: Besides land management and soil properties, nitrous oxide (N2O) emissions from the soil may be responsive to climatic variation. In this study the Water and Nitrogen Management Model (WNMM) was calibrated and validated to simulate N2O emissions from a rain‐fed and wheat‐cropped system on a sandy duplex soil at Cunderdin, Western Australia, from May 2005 to May 2007, then it was deployed to simulate N2O emissions for seven scenarios of fertiliser N application under various climatic conditions (1970–2006).RESULTS: The WNMM satisfactorily simulated crop growth, soil water content and mineral N contents of the surface soil (0–10 cm), soil temperatures at depths and N2O emissions from the soil compared with field observations in two fertiliser treatments during calibration and validation. About 70% of total N2O emissions were estimated as nitrification‐induced. The scenario analysis indicated that the WNMM‐simulated annual N2O emissions for this rain‐fed and wheat‐cropped system were significantly correlated with annual average minimum air temperature (r = 0.21), annual pan evaporation (r = 0.20) and fertiliser N application rate (r = 0.80). Both annual rainfall and wheat yield had weak and negative correlations with annual N2O emissions. Multiple linear regression models for estimating annual N2O emissions were developed to account for the impacts of climatic variation (including temperature and rainfall), fertiliser N application and crop yield for this rain‐fed and wheat‐cropped system in Western Australia, which explained 64–74% of yearly variations of the WNMM‐estimated annual N2O emissions.CONCLUSION: The WNMM was tested and capable of simulating N2O emissions from the rain‐fed and wheat‐cropped system. The inclusion of climatic variables as predictors in multiple linear regression models improved their accuracy in predicting inter‐annual N2O emissions. Copyright © 2011 Society of Chemical Industry
Retention of butt‐end aluminum leg bands by wild turkeys
Authors: Butler Matthew J. , Collier Bret A. , Holt R. Douglas , Ballard Warren B. , Peterson Markus J. , Silvy Nova J. , Wallace Mark C. 
Published: September 2011

AbstractWe examined retention of butt‐end aluminum leg bands on Rio Grande wild turkeys (Meleagris gallopavo intermedia) captured in Texas and Kansas, USA, 2000–2009. We examined 187 recaptured or harvested radiotagged wild turkeys to determine band retention and modeled band retention with Program MARK. We did not detect differences in band retention among age and gender classes or that band retention probability was time dependent. We estimated monthly probability of band retention was 0.990 (SE = 0.002). Band retention probability was 0.971 (SE = 0.006) at 3 months post‐banding and 0.864 (SE = 0.028) at 15 months post‐banding. Butt‐end aluminum leg band retention was not 100% for wild turkeys marked during our work; however, our band retention rates were 3.7–5.7 times greater than described previously. © 2011 The Wildlife Society.