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Whole Set (whole + set)
Selected AbstractsA Knowledge Formalization and Aggregation-Based Method for the Assessment of Dam PerformanceCOMPUTER-AIDED CIVIL AND INFRASTRUCTURE ENGINEERING, Issue 3 2010Corinne Curt The model's inputs are the whole set of available information and data: visual observations, monitoring measurements, calculated data, and documents related to design and construction processes. First, a formal grid is proposed to structure the inputs. It is composed of six fields: name, definition, scale, references as anchorage points on the scale, and spatial and temporal characteristics. Structured inputs are called indicators. Second, an indicator aggregation method is proposed that allows obtaining not only the dam performance but also the assessment of its design and construction practices. The methodology is illustrated mainly with the internal erosion mechanism through the embankment, but results concerning other failure modes are also provided. An application of the method for monitoring dams through time is given. [source] An architecture for exploiting multi-core processors to parallelize network intrusion preventionCONCURRENCY AND COMPUTATION: PRACTICE & EXPERIENCE, Issue 10 2009Robin Sommer Abstract It is becoming increasingly difficult to implement effective systems for preventing network attacks, due to the combination of the rising sophistication of attacks requiring more complex analyses to detect; the relentless growth in the volume of network traffic that we must analyze; and, critically, the failure in recent years for uniprocessor performance to sustain the exponential gains that for so many years CPUs have enjoyed. For commodity hardware, tomorrow's performance gains will instead come from multi-core architectures in which a whole set of CPUs executes concurrently. Taking advantage of the full power of multi-core processors for network intrusion prevention requires an in-depth approach. In this work we frame an architecture customized for parallel execution of network attack analysis. At the lowest layer of the architecture is an ,Active Network Interface', a custom device based on an inexpensive FPGA platform. The analysis itself is structured as an event-based system, which allows us to find many opportunities for concurrent execution, since events introduce a natural asynchrony into the analysis while still maintaining good cache locality. A preliminary evaluation demonstrates the potential of this architecture. Copyright © 2009 John Wiley & Sons, Ltd. [source] An order-based algorithm for implementing multiparty synchronizationCONCURRENCY AND COMPUTATION: PRACTICE & EXPERIENCE, Issue 12 2004José A. Pérez Abstract Multiparty interactions are a powerful mechanism for coordinating several entities that need to cooperate in order to achieve a common goal. In this paper, we present an algorithm for implementing them that improves on previous results in that it does not require the whole set of entities or interactions to be known at compile- or run-time, and it can deal with both terminating and non-terminating systems. We also present a comprehensive simulation analysis that shows how sensitive to changes our algorithm is, and compare the results with well-known proposals by other authors. This study proves that our algorithm still performs comparably to other proposals in which the set of entities and interactions is known beforehand, but outperforms them in some situations that are clearly identified. In addition, these results prove that our algorithm can be combined with a technique called synchrony loosening without having an effect on efficiency. Copyright © 2004 John Wiley & Sons, Ltd. [source] Modelling chorotypes of invasive vertebrates in mainland SpainDIVERSITY AND DISTRIBUTIONS, Issue 2 2008Raimundo Real ABSTRACT We investigated the existence of chorotypes , assemblages of species with similar geographical ranges , of invasive species in a host territory, and their potential use to advocate similar control or management strategies for species in the same chorotype. We analysed the distribution of 13 exotic terrestrial vertebrate species (six birds, six mammals, and one reptile) with well-known distributions in mainland Spain. We used the presence/absence data on a grid of 10 km × 10 km UTM cells from the Atlases of terrestrial vertebrates of Spain. These data were aggregated to a grid of 50 km × 50 km UTM cells, because it entailed no loss of meaningful information and allowed dealing with a much lower number of cells. Using cluster analysis and a probabilistic assessment of the classification, we identified seven significant chorotypes: four multispecific and three monospecific. The compound chorotypes grouped together species that tended to share certain characteristics about their introduction, release cause, establishment, and spread. We modelled the chorotypes using a favourability function based on a generalized linear model and 31 variables related to spatial situation, topography, lithology, climatic stability, energy availability, water availability, disturbances, productivity, and human activity. Climatic factors affected the favourability for every chorotype, whereas human variables had a high influence in the distribution of three chorotypes involving eight species. On the basis of these variables, we identified favourable areas for all the chorotypes in mainland Spain. The favourability for a chorotype in an area may be a useful criterion for evaluating the local conservation concern due to the whole set of species. Favourable but unoccupied areas can be used to infer possible colonization areas for each chorotype. We recommend using chorotypes to optimize broad-scale surveillance of invasive species. [source] The Evaluation Method of Smoothing Algorithms in VoltammetryELECTROANALYSIS, Issue 22 2003Malgorzata Jakubowska Abstract The criterion for testing the influence of smoothing algorithms for the relevant parameters considered in analytical experiment is presented. The proposed approach assumes that the improvement of the whole set of measured curves should be considered. The calibration curve parameters with confidence intervals, correlation coefficient, detection limit, signal to noise ratio and parameters of recovery function are utilized for the evaluation. Performance of evaluation method is presented for several kinds of experimental noises. [source] Prokaryotic genome regulation: multifactor promoters, multitarget regulators and hierarchic networksFEMS MICROBIOLOGY REVIEWS, Issue 5 2010Akira Ishihama Abstract The vast majority of experimental data have been accumulated on the transcription regulation of individual genes within a single model prokaryote, Escherichia coli, which form the well-established on,off switch model of transcription by DNA-binding regulatory proteins. After the development of modern high-throughput experimental systems such as microarray analysis of whole genome transcription and the Genomic SELEX search for the whole set of regulation targets by transcription factors, a number of E. coli promoters are now recognized to be under the control of multiple transcription factors, as in the case of eukaryotes. The number of regulation targets of a single transcription factor has also been found to be more than hitherto recognized, ranging up to hundreds of promoters, genes or operons for several global regulators. The multifactor promoters and the multitarget transcription factors can be assembled into complex networks of transcription regulation, forming hierarchical networks. [source] Drug,Membrane Interaction on Immobilized Liposome Chromatography Compared to Immobilized Artificial Membrane (IAM), Liposome/Water, and Octan-1-ol/Water SystemsHELVETICA CHIMICA ACTA, Issue 2 2010Xiangli Liu Abstract The objective of this study was to investigate drug,membrane interaction by immobilized liposome chromatography (ILC; expressed as lipophilicity index log,Ks) and the comparison with lipophilicity indices obtained by liposome/H2O, octan-1-ol/H2O, and immobilized artificial membrane (IAM) systems. A set of structurally diverse monofunctional compounds and drugs (nonsteroidal anti-inflammatory drugs and , -blockers) were selected in this study. This set of solutes consists of basic or acidic functionalities which are positively or negatively charged at physiological pH,7.4. No correlation was found between log,Ks from ILC and lipophilicity indices from any of the other membrane model systems for the whole set of compounds. For structurally related compounds, significant correlations could be established between log,Ks from ILC and lipophilicity indices from IAM chromatography and octan-1-ol/H2O. However, ILC and liposome/H2O systems only yield parallel partitioning information for structurally related large molecules. For hydrophilic compounds, the balance between electrostatic and hydrophobic interactions dominating drug partitioning is different in these two systems. [source] Book-History Approaches to India: Representations of the Subcontinent in the Novel and Verse, 1780,1823HISTORY COMPASS (ELECTRONIC), Issue 2 2010Ashok Malhotra Literary representations of India in verse and novels written by British authors during the period 1780,1823 have been approached by contemporary scholars either from the postcolonial perspective of relating the fiction to the shifting relationship between colonizer or colonized, or to correlating portrayals to elitist political debates taking place within the metropole. The argument proposes that forthcoming scholarship should adopt a book-history approach to the topic which would add an important contextual dimension to the readings of fictional texts and understanding of a whole set of British cultural attitudes towards Indians. To this end, it proposes that further critical analysis of British India fictions could situate recurring tropes about India in relation to the demands and prevailing fashions of the literary marketplace, and determine how the varying perceived cultural status and the internal development of the two literary modes affect portrayals of the subcontinent. [source] Networks of Empire: Linkage and Reciprocity in Nineteenth-Century Irish and Indian HistoryHISTORY COMPASS (ELECTRONIC), Issue 3 2009Barry Crosbie Recent debates surrounding Ireland's historical relationship with the British empire have focused almost exclusively upon its constitutional and political ties with Britain. The question of Ireland's colonial status continues to be heavily debated in Irish historiography and has been a contributing factor in obscuring our wider understanding of the complexity of Ireland's involvement in empire. For over 200 years, Ireland and India were joined together by an intricate series of networks that were borne out of direct Irish involvement in British imperialism overseas. Whether as migrants, soldiers, administrators, doctors, missionaries or educators, the Irish played an important role in administering, governing and populating vast areas of Britain's eastern empire. This article discusses new approaches to the study of Ireland's imperial past that allow us to move beyond the old ,coloniser-colonised' debate, to address the key issue of whether Ireland or the varieties of Irishness of its imperial servants and settlers made a specific difference to the experience of empire. By highlighting the multiplicity of Irish connections within the context of the nineteenth-century British empire in India, this article describes how imperial networks were used by contemporaries (settlers, migrants and indigenous agents) as mechanisms for the exchange of a whole set of ideas, practices and goods between Ireland and India during the colonial era. [source] Experimental study and constitutive modelling of elasto-plastic damage in heat-treated mortarINTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, Issue 4 2010Xiao-Ting Chen Abstract This study investigates the effect of a heat-treatment upon the thermo-mechanical behaviour of a model cement-based material, i.e. a normalized mortar, with a (w/c) ratio of 0.5. First, a whole set of varied experimental results is provided, in order to either identify or validate a thermo-mechanical constitutive model, presented in the second paper part. Experimental responses of both hydraulic and mechanical behaviour are given after different heating/cooling cycling levels (105, 200, 300, 400,C). The reference state, used for comparison purposes, is taken after mass stabilization at 60,C. Typical uniaxial compression tests are provided, and original triaxial deviatoric compressive test responses are also given. Hydraulic behaviour is identified simultaneously to triaxial deviatoric compressive loading through gas permeability Kgas assessment. Kgas is well correlated with volumetric strain evolution: gas permeability increases hugely when ,v testifies of a dilatant material behaviour, instead of contractile from the test start. Finally, the thermo-mechanical model, based on a thermodynamics approach, is identified using the experimental results on uniaxial and triaxial deviatoric compression. It is also positively validated at residual state for triaxial deviatoric compression, but also by using a different stress path in lateral extension, which is at the origin of noticeable plasticity. Copyright © 2009 John Wiley & Sons, Ltd. [source] Sexual dimorphism in limb bones of ibex (Capra ibex L.): mixture analysis applied to modern and fossil dataINTERNATIONAL JOURNAL OF OSTEOARCHAEOLOGY, Issue 5 2007H. Fernández Abstract Estimating sex ratios of fossil bone assemblages is an important step in the determination of demographic profiles, which are essential for understanding the palaeobiology and palaeoethology of any particular species, as well as its exploitation patterns by humans. This is especially true for ibex (Capra ibex), which was a main source of food for hominids during Pleistocene times. Classical methods for determining sexual dimorphism and sex ratio, such as analyses using uni- and bivariate plots, are based on an arbitrary fixing of limits between sexes. Here we use a more robust statistical method termed mixture analysis (MA) to determine the sex of postcranial remains (long bones, metapodials and tarsals) from ibex. For the first time, we apply MA to both a modern and a fossil sample of one species, by using metric data taken from (i) a collection of present-day ibex skeletons and (ii) a Palaeolithic sample of the same species. Our results clearly show that the forelimb (humerus and radius) is more dimorphic than the hindlimb (femur and tibia) and is therefore better suited for sexing ibex. It also appears that metapodials should be used carefully for estimating sex ratios. On the basis of these results, we propose a classification of bone measurements that are more or less reliable for sexing ibex. The results of MA applied to the ibex fossil bones from the Upper Palaeolithic site of the Observatoire (Monaco) lead us to the conclusion that this assemblage consists of a majority of males. The quantitative estimations calculated by the MA make it possible to compare the size of Pleistocene and modern ibex for the whole set of variables used in this study. Copyright © 2006 John Wiley & Sons, Ltd. [source] Measuring technical efficiency in the stochastic varying coefficient frontier modelAGRICULTURAL ECONOMICS, Issue 4 2009Giannis Karagiannis Stochastic varying coefficient frontier model; Technical efficiency; Nonneutral frontier models; Olive-farms Abstract Due to the assumption that the best practice methods refer to each input separately instead of the whole set of inputs used by a firm, the benchmark technology as defined in the stochastic varying coefficient frontier model may be infeasible and theoretically improper whenever the maximum response coefficients are not coming from the same production unit. To overcome this problem, we propose alternative measures of output-oriented and single-factor technical efficiencies inspired from the maximum likelihood formulation of the nonneutral frontier model. The empirical results indicate that there are significant differences between the two in terms of the estimated efficiency scores but not significant differences we detected in terms of the efficiency ranking. [source] Sexual Reproduction in Higher Plants I: Fertilization and the Initiation of Zygotic ProgramJOURNAL OF INTEGRATIVE PLANT BIOLOGY, Issue 7 2008Yong-Feng Fan Abstract Sexual plant reproduction is a critical developmental step in the life cycle of higher plants, to allow maternal and paternal genes to be transmitted in a highly regulated manner to the next generation. During evolution, a whole set of signal transduction machinery is developed by plants to ensure an error-free recognition between male and female gametes and initiation of zygotic program. In the past few years, the molecular machineries underlying this biological process have been elucidated, particularly on the importance of synergid cells in pollen tube guidance, the Ca++ spike as the immediate response of fertilization and the epigenetic regulation of parental gene expressions in early zygotic embryogenesis. This review outlines the most recent development in this area. [source] Effects of soil erosion on the floristic composition of plant communities on marl in northeast SpainJOURNAL OF VEGETATION SCIENCE, Issue 3 2000Joaquín Guerrero-Campo Castroviejo et al. (1986,1997); Tutin et al. (1964,1980) Abstract. This study explored the validity of three responses of vegetation to increased soil erosion: reduction of vegetation cover, number of species and reduced substitution of species. 201 relevés, including edaphic and geomorphological data, were surveyed in the intensely eroded Eocene marls of the Prepyrenees (NE Spain). Changes in plant species' presence in relevés from different degradation stages were compared. The level of vegetation degradation was defined as the total phanerogam cover which, in the studied area, was correlated to the degree of soil erosion. The considered trends were validated. Reduction of phanerogam cover and species number were gradual from low to high-eroded areas. Vegetation degradation explained 48% of the species number variance. In the later stages of degradation a significant substitution of species was not observed, only a lower frequency of occurrence of several species that appeared in the whole set of relevés. Through the process of degradation, 47% of species displayed significantly reduced frequencies as degradation increased, none showed a significant increase in frequency. It is concluded that there are no characteristic species in these plant communities that survive in the severely eroded marls. Among the few species that had increased in frequency, most only colonised favourable micro-environments. [source] Random Computer Generation of 3D Molecular Structures: Theoretical and Statistical AnalysisMACROMOLECULAR THEORY AND SIMULATIONS, Issue 2 2006Alain Porquet Abstract Summary: A computer program has been developed to generate three-dimensional molecular structures randomly from a given collection of elementary chemical functional groups: the so-called fragment database. The gradual assembly of the various fragments present in the database is performed according to a "self-generation algorithm" (SGA). The latter is based on the covalent binding, step by step, between the unoccupied electronic valencies associated with the fragments of the database, and those of the growing molecular structure. When the number of electronic valencies of the molecular structure is zero, the growth process for this particular molecule is completed. It is shown that SGA is able to reproduce the asymmetric mass distributions of some natural colloids, like humic substances. In this article, particular attention is given to the analysis of the relationship existing between the fragment composition of the database and that of the collection of molecules generated. Mathematical expressions are derived and discussed, to understand the relationship between the proportions of the different types of fragments and the final composition of the generated molecular ensembles. For that purpose, a "pathway" formalism is proposed to describe exhaustively the whole set of generated molecules by specifying the distribution function of all of the fragments therein integrated. A statistical analysis that satisfactorily reproduces the predictions of the pathway model is extensively discussed. Example of a three-dimensional structure obtained with the "self-generation algorithm" (SGA). [source] Polychaete Communities of Greece: An Ecological OverviewMARINE ECOLOGY, Issue 2 2000Nomiki Simboura Abstract. Benthic samples were collected from 188 stations distributed over the Aegean and Ionian Seas (Greece, Eastern Mediterranean). Sampled substrata represented a variety of biotopes in soft bottoms with depths ranging from 3 to 380 m. The samples yielded a total of 398 species of polychaetes. Detrended Correspondence Analysis was applied to the whole set of data as well as to three bathymetric groups into which the data was divided. The results showed that in each bathymetric group, different factors determine the spatial distribution of species. Over the whole data set the type of substrata proved to be the major factor, whereas depth is the second most important. Other controlling factors were the substratum type and exposure to hydrodynamism in the shallow group, depth and substratum in the intermediate, and sediment granulometry and depth in the deep one. Diversity, species number and density tended to decrease with depth, while diversity and species number are favoured by coarse material in the sediment. [source] Quantitative Structure,Activity Relationship Study on Fish Toxicity of Substituted BenzenesMOLECULAR INFORMATICS, Issue 8 2008Zhiguo Gong Abstract Many chemicals cause latent harm, such as erratic diseases and change of climate, and therefore it is necessary to evaluate environmentally safe levels of dangerous chemicals. Quantitative Structure,Toxicity Relationship (QSTR) analysis has become an indispensable tool in ecotoxicological risk assessments. Our paper used QSTR to deal with the modeling of the acute toxicity of 92 substituted benzenes. The molecular descriptors representing the structural features of the compounds were calculated by CODESSA program. Heuristic Method (HM) and Radial Basis Function Neural Networks (RBFNNs) were utilized to construct the linear and the nonlinear QSTR models, respectively. The predictive results were in agreement with the experimental values. The optimal QSTR model which was established based on RBFNNs gave a correlation coefficient (R2) of 0.893, 0.876, 0.889 and Root-Mean-Square Error (RMSE) of 0.220, 0.205, 0.218 for the training set, the test set, and the whole set, respectively. RBFNNs proved to be a very good method to assess acute aquatic toxicity of these compounds, and more importantly, the RBFNNs model established in this paper has fewer descriptors and better results than other models reported in previous literatures. The current model allows a more transparent chemical interpretation of the acute toxicity in terms of intermolecular interactions. [source] Effects of club size in the provision of public goods.PAPERS IN REGIONAL SCIENCE, Issue 4 2002Network, congestion effects in the case of the French municipalities Congestion; public goods; urban economics; local governments Abstract The article formalizes and measures the impact of club size on the quality of the public good provided to its members. Under a general framework we describe various functional forms that allow either network or crowding effects. Mechanisms of provision are that of a political process in which both the demand and the supply sides are considered. Estimations use the whole set of French municipalities. The supply model performs better than the demand model in the case of small municipalities, while for large cities the demand model has higher explanatory power. In so far as impact of city size on the quality of club goods is concerned, crowding does appear, but it does so in different patterns. For small towns marginal congestion first decreases then increases with population. Marginal congestion is decreasing for cities of intermediate size. For larger cities no significant effects are observed. [source] Cytoplasmic phylogeny and evidence of cyto-nuclear co-adaptation in Arabidopsis thalianaTHE PLANT JOURNAL, Issue 5 2010Michaël Moison Summary In recent years Arabidopsis thaliana has become a model species for genomic variability and adaptation studies. Although impressive quantities of data have been gathered on the nuclear genomic diversity of this species, little has been published regarding its cytoplasmic diversity. We analyzed the diversity of plastid (pt) and mitochondrial (mt) genomes among 95 accessions, covering most Arabidopsis geographic origins. Four intergenic regions of the pt genome were sequenced, and a total of 68 polymorphisms and 65 pt haplotypes were identified. Several strategies were developed to identify mt polymorphisms among a subset of 14 accessions. Fifteen polymorphisms were further developed as PCR-based markers and used to analyze the whole set of 95 accessions. Using statistical parsimony, we built pt and mt phylogenetic networks of haplotype groups. To root the pt network, the pt intergenic regions of two related Arabidopsis species, Arabidopsis lyrata and Arabidopsis arenosa, were also sequenced. The mt and pt phylogenies are highly congruent and could be combined into a single cytoplasmic phylogeny. To estimate whether co-adaptation between nuclear and cytoplasmic genomes exists in A. thaliana, we tested the germination capacity in challenging conditions of 27 pairs of reciprocal F2 families. We found that the cytoplasm donor had a significant effect on the germination capacity of some F2 families. [source] Usefulness of Nonlinear Analysis of ECG Signals for Prediction of Inducibility of Sustained Ventricular Tachycardia by Programmed Ventricular Stimulation in Patients with Complex Spontaneous Ventricular ArrhythmiasANNALS OF NONINVASIVE ELECTROCARDIOLOGY, Issue 3 2008Ornella Durin M.D. Introduction: The aim of our study was to assess the effectiveness of the nonlinear analysis (NLA) of ECG in predicting the results of invasive electrophysiologic study (EPS) in patients with ventricular arrhythmias. Methods: We evaluated 25 patients with history of cardiac arrest, syncope, sustained, or nonsustained ventricular tachycardia (VT). All patients underwent electrophysiologic study (EPS) and nonlinear analysis (NLA) of ECG. The study group was compared with a control group of 25 healthy subjects, in order to define the normal range of NLA. ECG was processed in order to obtain numerical values, which were analyzed by nonlinear mathematical functions. Patients were classified through the application of a clustering procedure to the whole set of functions, and the correlation between the results of nonlinear analysis of ECG and EPS was tested. Results: NLA assigned all patients with negative EPS to the same class of healthy subjects, whereas the patients in whom VT was inducible had been correctly and clearly isolated into a separate cluster. In our study, the result of NLA with application of the clustering technique was significantly correlated to that of EPS (P < 0.001), and was able to predict the result of EPS, with a negative predictive value of 100% and a positive predictive value of 100%. Conclusions: NLA can predict the results of EPS with good negative and positive predictive value. However, further studies are needed in order to verify the usefulness of this noninvasive tool for sudden death risk stratification in patients with ventricular arrhythmias. [source] Black Gloss Pottery: Production Sites and Technology in Northern Etruria, Part I: Provenance StudiesARCHAEOMETRY, Issue 2 2004E. Gliozzo The object of the present study is an assemblage of 149 black gloss pottery samples found in northern Etruria (Tuscany, Italy), at Arezzo, Volterra, Chiusi and Populonia. Complete chemical analyses have been performed for the whole set of samples, whereas mineralogical characterization has been provided for most of the Volterra, Chiusi and Populonia samples. The Chiusi-Marcianella production site has been the further object of a detailed study aimed at the creation of a complete reference group. Moreover, several trade routes have been reconstructed, shedding light on the import and export of these ceramics from inland Etruria to the coast and vice versa. [source] Complex 1H,13C-NMR relaxation and computer simulation study of side-chain dynamics in solid polylysineBIOPOLYMERS, Issue 3 2005Alexey Krushelnitsky Abstract The side-chain dynamics of solid polylysine at various hydration levels was studied by means of proton spin,lattice relaxation times measurements in the laboratory and tilted (off-resonance) rotating frames at several temperatures as well as Monte Carlo computer simulations. These data were analyzed together with recently measured carbon relaxation data (A. Krushelnitsky, D. Faizullin, and D. Reichert, Biopolymers, 2004, Vol. 73, pp. 1,15). The analysis of the whole set of data performed within the frame of the model-free approach led us to a conclusion about three types of the side-chain motion. The first motion consists of low amplitude rotations of dihedral angles of polylysine side chains on the nanosecond timescale. The second motion is cis,trans conformational transitions of the side chains with correlation times in the microsecond range for dry polylysine. The third motion is a diffusion of dilating defects described in (W. Nusser, R. Kimmich, and F. Winter, Journal of Physical Chemistry, 1988, Vol. 92, pp. 6808,6814). This diffusion causes almost no reorientation of chemical bonds but leads to a sliding motion of side chains with respect to each other in the nanosecond timescale. This work evidently demonstrates the advantages of the simultaneous quantitative analysis of data obtained from different experiments within the frame of the same mathematical formalism, providing for the detailed description of the nature and geometry of the internal molecular dynamics. © 2005 Wiley Periodicals, Inc. Biopolymers 78: 129,139, 2005 This article was originally published online as an accepted preprint. The "Published Online" date corresponds to the preprint version. You can request a copy of the preprint by emailing the Biopolymers editorial office at biopolymers@wiley.com [source] Stereoselective Allylation of Ketones: Explanation for the Unusual Inversion of the Induced Stereochemistry in the Auxiliary-Mediated Crotylation and Pentenylation of Butanone by DFT CalculationsCHEMISTRY - A EUROPEAN JOURNAL, Issue 7 2009Abstract The solvent makes the difference: While attack at the Re face of the intermediate oxocarbenium ion becomes less energy demanding with increasing size of R,, it is the solvent effect that makes this attack the main trajectory, leading to inversed stereochemistry (see picture). Auxiliary-mediated domino crotylations and pentenylations of butanone yield homoallylic ethers with two newly formed stereogenic centers. With our norpseudoephedrine-derived auxiliary, we observed the formation of anti isomers exclusively, and the nature of the major isomer was independent of the substrate double bond geometry. Interestingly, there is a switch in induced selectivity when going from crotylation to pentenylation. Here, we present the computational rationalization for this behavior by identification of the relevant transition states (TSs), the energies of which were determined by using the B3LYP/6-31+G(d) level of theory in combination with the PCM/UAKS method to include the effects exerted by the solvent dichloromethane. To quickly narrow down the number of potentially relevant TSs from the whole set of 288 and 864 TSs for the crotylation and pentenylation, respectively, we employed a screening process based on B3LYP//AM1 energies. The predicted selectivities are in good agreement with experimentally determined ones. Furthermore, the obtained results also facilitate an explanation of the selectivities obtained in hexenylations and heptenylations. Finally, activation energies were determined that account for the significantly longer reaction times than those for the domino allylation with unsubstituted trimethylallylsilane. [source] Millennium development goals and oral health in cities in southern BrazilCOMMUNITY DENTISTRY AND ORAL EPIDEMIOLOGY, Issue 3 2010Roberto Eduardo Bueno Bueno RE, Moysés SJ, Moysés ST. Millennium development goals and oral health in cities in southern Brazil. Community Dent Oral Epidemiol 2010; 38: 197,205. © 2010 John Wiley & Sons A/S Abstract,,, Objectives:, To investigate social determinants of oral health, analysing the occurrence of associations between millennium development goals (MDG) indicators and oral health (OH) indicators. Methods:, An ecological study was performed in two distinct phases. In Phase 1, MDG indicators and related covariates were obtained from the demographic census of the Brazilian Institute of Geography and Statistics, the Ministry of Health database and the 2000 Human Development Atlas, making up the whole set of independent variables. Principal component analysis was carried out for the independent variables showing the correlations among the variables comprising the main components, and generating a synthetic index allowing the performance of the cities to be known with regard to the MDG (MDG index). In Phase 2, the DMFT index (mean number of decay, missing or filled permanent teeth) and the CF index (prevalence of caries-free individuals), in 12 years old were obtained from the epidemiological survey undertaken in 2002,2003, in 49 cities in southern Brazil, and were analysed in relation to the MDG index using Spearman's correlation. Results:, A statistically significant correlation was found for the DMFT and CF indices, respectively, with: the MDG index (R2 = 0.49 and 0.48; P = 0.00); the socioeconomic status of the population (R2 = 0.12 and 0.12; P = 0.02); the socioenvironmental characteristics (R2 = 0.41 and 0.46; P = 0.00). Conclusions:, The MDG synthetic index of the cities analysed and the respective components relating to their socioeconomic and socioenvironmental status demonstrated a positive correlation with OH indicators. As such, intersectoral public policies based on population strategies that act on social determinants of general and oral health need to be integrated so as to impact on the MDG and OH outcomes. [source] The SAAP force field: Development of the single amino acid potentials for 20 proteinogenic amino acids and Monte Carlo molecular simulation for short peptides,JOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 13 2009Michio Iwaoka Abstract Molecular simulation by using force field parameters has been widely applied in the fields of peptide and protein research for various purposes. We recently proposed a new all-atom protein force field, called the SAAP force field, which utilizes single amino acid potentials (SAAPs) as the fundamental elements. In this article, whole sets of the SAAP force field parameters in vacuo, in ether, and in water have been developed by ab initio calculation for all 20 proteinogenic amino acids and applied to Monte Carlo molecular simulation for two short peptides. The side-chain separation approximation method was employed to obtain the SAAP parameters for the amino acids with a long side chain. Monte Carlo simulation for Met-enkephalin (CHO-Tyr-Gly-Gly-Phe-Met-NH2) by using the SAAP force field revealed that the conformation in vacuo is mainly controlled by strong electrostatic interactions between the amino acid residues, while the SAAPs and the interamino acid Lennard-Jones potentials are predominant in water. In ether, the conformation would be determined by the combination of the three components. On the other hand, the SAAP simulation for chignolin (H-Gly-Tyr-Asp-Pro-Glu-Thr-Gly-Thr-Trp-Gly-OH) reasonably reproduced a native-like ,-hairpin structure in water although the C-terminal and side-chain conformations were different from the native ones. It was suggested that the SAAP force field is a useful tool for analyzing conformations of polypeptides in terms of intrinsic conformational propensities of the single amino acid units. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009 [source] Censusing and monitoring black rhino (Diceros bicornis) using an objective spoor (footprint) identification techniqueJOURNAL OF ZOOLOGY, Issue 1 2001Zoë C. Jewell Abstract An objective, non-invasive technique was developed for identifying individual black rhino from their footprints (spoor). Digital images were taken of left hind spoor from tracks (spoor pathways) of 15 known black rhino in Hwange National Park, Zimbabwe. Thirteen landmark points were manually placed on the spoor image and from them, using customized software, a total of 77 measurements (lengths and angles) were generated. These were subjected to discriminant and canonical analyses. Discriminant analysis of spoor measurements from all 15 known animals, employing the 30 measurements with the highest F -ratio values, gave very close agreement between assigned and predicted classification of spoor. For individual spoor, the accuracy of being assigned to the correct group varied from 87% to 95%. For individual tracks, the accuracy level was 88%. Canonical analyses were based on the centroid plot method, which does not require pre-assigned grouping of spoor or tracks. The first two canonical variables were used to generate a centroid plot with 95% confidence ellipses in the test space. The presence or absence of overlap between the ellipses of track pairs allowed the classification of the tracks. Using a new ,reference centroid value' technique, the level of accuracy was high (94%) when individual tracks were compared against whole sets (total number of spoor for each rhino) but low (35%) when tracks were compared against each other. Since tracks with fewer spoor were more likely to be misclassified, track sizes were then artificially increased by summing smaller tracks for the same rhino. The modified tracks in a pairwise comparison gave an accuracy of 93%. The advantages, limitations and practical applications of the spoor identification technique are discussed in relation to censusing and monitoring black rhino populations. [source] | |||||||||||||||||||||||||