Successive refinement of structures with data of increasing resolution: a theoretical study for triclinic space groups

The method of least squares could be used to refine an imperfectly related trial structure by adoption of one of the following two procedures: (i) using all the observed at one time or (ii) successive refinement in stages with data of increasing resolution. While the former procedure is successful in the case of trial structures which are sufficiently accurate, only the latter has been found to be successful when the mean positional error (i.e.<|[Delta]r|>) for the atoms in the trial structure is large. This paper makes a theoretical study of the variation of the R index, mean phase-angle error, etc. as a function of <|[Delta]r|> for data corresponding to different esolutions in order to find the best refinement procedure [i.e. (i) or (ii)] which could be successfully employed for refining trial structures in which <|[Delta]r|> has large, medium and low values. It is found that a trial structure for which the mean positional error is large could be refined only by the method of successive refinement with data of increasing resolution.

Optimal infinite-horizon feedback laws for a general class of constrained discrete-time systems: stability and moving-horizon approximations

Stability results are given for a class of feedback systems arising from the regulation of time-varying discrete-time systems using optimal infinite-horizon and moving-horizon feedback laws. The class is characterized by joint constraints on the state and the control, a general nonlinear cost function and nonlinear equations of motion possessing two special properties. It is shown that weak conditions on the cost function and the constraints are sufficient to guarantee uniform asymptotic stability of both the optimal infinite-horizon and movinghorizon feedback systems. The infinite-horizon cost associated with the moving-horizon feedback law approaches the optimal infinite-horizon cost as the moving horizon is extended.

Mixed Azide and 5-(Pyrimidyl)tetrazole Bridged Co(II)/Mn(II) Polymers: Synthesis, Crystal Structures, Ferroelectric and Magnetic Behavior

The reaction of pyrimidine-2-carbonitrile, NaN3 in the presence of Co(NO3)(2)center dot 6H(2)O or MnCl2 center dot 4H(2)O leads to the formation of complexes Co(pmtz)(mu(1,3)-N-3)(H2O)](n) (1) and Mn(pmtz)(mu(1,3)-N-3)(H2O)](n) (2) respectively, under hydrothermal condition pmtz =5-(pyrimidyl)tetrazolate]. These two complexes have been fully characterized by single crystal X-ray diffraction. Complex 1 crystallizes in a non-centrosymmetric space group Aba2 in the orthorhombic system and is found to exhibit ferroelectric behavior, whereas complex 2 crystallizes in the P2(1)/c space group in the monoclinic system. Variable temperature magnetic characterizations in the temperature range of 2-300 K indicate that complex 1 is a canted antiferromagnet (weak ferromagnet) with T-c = 15.9 K. Complex 1 represents a unique example of a multiferroic coordination polymer containing tetrazole as a co-ligand. Complex 2 is a one-dimensional chain of Mn(II) bridged by a well-known antiferromagnetic coupler end-to-end azido ligand. In contrast to the role played by the end-to-end azido pathway in most of the transition metal complexes, complex 2 showed unusual ferromagnetic behavior below 40 K because of spin canting.

Artificial Bee Colony (ABC) for multi-objective design optimization of composite structures

In this paper, we present a generic method/model for multi-objective design optimization of laminated composite components, based on Vector Evaluated Artificial Bee Colony (VEABC) algorithm. VEABC is a parallel vector evaluated type, swarm intelligence multi-objective variant of the Artificial Bee Colony algorithm (ABC). In the current work a modified version of VEABC algorithm for discrete variables has been developed and implemented successfully for the multi-objective design optimization of composites. The problem is formulated with multiple objectives of minimizing weight and the total cost of the composite component to achieve a specified strength. The primary optimization variables are the number of layers, its stacking sequence (the orientation of the layers) and thickness of each layer. The classical lamination theory is utilized to determine the stresses in the component and the design is evaluated based on three failure criteria: failure mechanism based failure criteria, maximum stress failure criteria and the tsai-wu failure criteria. The optimization method is validated for a number of different loading configurations-uniaxial, biaxial and bending loads. The design optimization has been carried for both variable stacking sequences, as well fixed standard stacking schemes and a comparative study of the different design configurations evolved has been presented. Finally the performance is evaluated in comparison with other nature inspired techniques which includes Particle Swarm Optimization (PSO), Artificial Immune System (AIS) and Genetic Algorithm (GA). The performance of ABC is at par with that of PSO, AIS and GA for all the loading configurations. (C) 2009 Elsevier B.V. All rights reserved.

Impact of agricultural market liberalization on food security in developing countries : a comparative study of Kenya and Zambia

This research investigates the impacts of agricultural market liberalization on food security in developing countries and it evaluates the supply perspective of food security. This research theme is applied on the agricultural sector in Kenya and in Zambia by studying the role policies played in the maize sub-sector. An evaluation of selected policies introduced at the beginning of the 1980s is made, as well as an assessment of whether those policies influenced maize output. A theoretical model of agricultural production is then formulated to reflect cereal production in a developing country setting. This study begins with a review of the general framework and the aims of the structural adjustment programs and proceeds to their application in the maize sector in Kenya and Zambia. A literature review of the supply and demand synthesis of food security is presented with examples from various developing countries. Contrary to previous studies on food security, this study assesses two countries with divergent economic orientations. Agricultural sector response to economic and institutional policies in different settings is also evaluated. Finally, a dynamic time series econometric model is applied to assess the effects of policy on maize output. The empirical findings suggest a weak policy influence on maize output, but the precipitation and acreage variables stand out as core determinants of maize output. The policy dimension of acreage and how markets influence it is not discussed at length in this study. Due to weak land rights and tenure structures in these countries, the direct impact of policy change on land markets cannot be precisely measured. Recurring government intervention during the structural policy implementation period impeded efficient functioning of input and output markets, particularly in Zambia. Input and output prices of maize and fertilizer responded more strongly in Kenya than in Zambia, where the state often ceded to public pressure by revoking pertinent policy measures. These policy interpretations are based on the response of policy variables which are more responsive in Kenya than in Zambia. According the obtained regression results, agricultural markets in general, and the maize sub-sector in particular, responded more positively to implemented policies in Kenya, than in Zambia, which supported a more socialist economic system. It is observed in these results that in order for policies to be effective, sector and regional dimensions need to be considered. The regional and sector dimensions were not taken into account in the formulation and implementation of structural adjustment policies in the 1980s. It can be noted that countries with vibrant economic structures and institutions fared better than those which had a firm, socially founded system.

Interaction of water molecules in non-identical protein structures

The interaction of the protein atoms with the surrounding water oxygen atoms has been computed for 392 protein chains from 369 protein structures belonging to 90% non-homologous high resolution (<= 1.5 angstrom) protein Structures with a crystallographic R-factor <= 20%. The percentage composition of the polar atoms is found to be 36.3%. An average of 82.55% of water oxygen atoms are found to be in the primary hydration shell and 15.12% in the secondary hydration shell. The average Percentage of interactions of water oxygen atoms with the polar atoms of the main chain and side chain are 54% and 46%. respectively. The interaction of the acidic residues, aspartate and glutamate, with the water oxygen atoms is more when compared to that of the other residues.

Structure-Reactivity Correlations of Benzoin Alkyl Ethers. Structures of 2-Methoxy-1,2-diphenylethanone (I) and 2-Isopropoxy-1,2-diphenylethanone (II)

(I): C15H1402, Mr---226.27, triclinic, Pi,a=8.441 (2), b= 10.276 (1), c= 15.342 (2)A, a=91.02 (2), ~ t= 79.26 (2), y= 105.88 (2) °, V=1256.8 (4)A 3, Z=4, D,,= 1.209 (flotation in KI),D x - 1.195 g cm -3, #(Mo, 2 = 0.7107/~) = 0.44 cm -~,F(000) = 480, T= 293 K, R -- 0.060 for 1793 significant reflections. (II): C~THlsO2, Mr= 254.83, orthorhombic, Pca21, a=8.476 (1); b= 16.098 (3), c=10.802(3)A, V=1473.9 (5) A s, Z=4, Dm=1.161 (flotation in KI), Dx= 1.148gem -3, /~(Mo, 2=0.7107 A) =0.41 cm -~, F(000) = 544, T= 293 K, R = 0.071 for 867 significant reflections. Both (I) and (II) crystallize in a cisoid conformation for the carbonyl group and alkoxy groups. Compounds (I) and (II) are photostable on irradiation in the solid state in spite of the favourable conformation of the functional groups for intramolecular H abstraction. Absence of photoreaction of (I)and (II) in the solid state is rationalized in the light of unfavourable intramolecular geometry.

X-ray studies on crystalline complexes involving amino acids and peptides. XV. Crystal structures of L-lysine D-glutamate and L-lysine D-aspartate monohydrate and the effect of chirality on molecular aggregation

L-Lysine D-glutamate crystallizes in the monoclinic space group P2(1) with a = 4.902, b = 30.719, c = 9.679 A, beta = 90 degrees and Z = 4. The crystals of L-lysine D-aspartate monohydrate belong to the orthorhombic space group P2(1)2(1)2(1) with a = 5.458, b = 7.152, c = 36.022 A and Z = 4. The structures were solved by the direct methods and refined to R values of 0.125 and 0.040 respectively for 1412 and 1503 observed reflections. The glutamate complex is highly pseudosymmetric. The lysine molecules in it assume a conformation with the side chain staggered between the alpha-amino and the alpha-carboxylate groups. The interactions of the side chain amino groups of lysine in the two complexes are such that they form infinite sequences containing alternating amino and carboxylate groups. The molecular aggregation in the glutamate complex is very similar to that observed in L-arginine D-aspartate and L-arginine D-glutamate trihydrate, with the formation of double layers consisting of both types of molecules. In contrast to the situation in the other three LD complexes, the unlike molecules in L-lysine D-aspartate monohydrate aggregate into alternating layers as in the case of most LL complexes. The arrangement of molecules in the lysine layer is nearly the same as in L-lysine L-aspartate, with head-to-tail sequences as the central feature. The arrangement of aspartate ions in the layers containing them is, however, somewhat unusual. Thus the comparison between the LL and the LD complexes analyzed so far indicates that the reversal of chirality of one of the components in a complex leads to profound changes in molecular aggregation, but these changes could be of more than one type.

A numerical survey of relativistic rotating neutron star structures using the Hartle-Thorne formalism

A broad numerical survey of relativistic rotating neutron star structures was compiled using an exhaustive list of presently available equation of state models for neutron star matter. The structure parameters (spherical deformations in mass and radii, the moment of inertia and quadrupole moment, oblateness, and free precession) are calculated using the formalism proposed by Hartle and Thorne (1968). The results are discussed in relation to the relevant observational information. Binary pulsar data and X-ray burst sources provide information on the bulk properties of neutron stars, enabling the derivation of constraints that can be put on the structure of neutron stars and equation of state models.

Governmental rationalities and the local dimension of European politics. A study of the Interreg IV programme "Alpenrhein-Bodensee-Hochrhein"

The thesis aims at investigating the local dimension of the EU cohesion policy through the utilization of an alternative approach, which aims at the analysis of discourse and structures of power. The concrete case under analysis is the Interreg IV programme “Alpenrhein-Bodensee-Hochrhein”, which is conducted in the border region between Germany, Switzerland, Austria and the principality of Liechtenstein. The main research question is stated as such: What governmental rationalities can be found at work in the field of EU cross-border cooperation programmes? How is directive action and cooperation envisioned? How coherent are the different rationalities, which are found at work? The theoretical framework is based on a Foucaultian understanding of power and discourse and utilizes the notion of governmentalities as a way to de-stabilize the understanding of directive action and in order to highlight the dispersed and heterogeneous nature of governmental activity. The approach is situated within the general field of research on the European Union connected to basic conceptualisations such as the nature of power, the role of discourse and modes of subjectification. An approach termed “analytics of government”, based on the work of researchers like Mitchell Dean is introduced as the basic framework for the analysis. Four dimensions (visiblities, subjectivities, techniques/practices, problematisations) are presented as a set of tools with which governmental regimes of practices can be analysed. The empirical part of the thesis starts out with a discussion of the general framework of the European Union's cohesion policy and places the Interreg IV Alpenrhein-Bodensee-Hochrhein programme in this general context. The main analysis is based on eleven interviews which were conducted with different individuals, participating in the programme on different levels. The selection of interview partners aimed at maximising heterogeneity through including individuals from all parts of the programme region, obtaining different functions within the programme. The analysis reveals interesting aspects pertaining to the implementation and routine aspects of work within initiatives conducted under the heading of the EU cohesion policy. The central aspects of an Interreg IV Alpenrhein-Bodensee-Hochrhein – governmentality are sketched out. This includes a positive perception of the work atmosphere, administrative/professional characterisation of the selves and a de-politicization of the programme. Characteristic is the experience of tensions by interview partners and the use of discoursive strategies to resolve them. Negative perceptions play an important role for the specific governmental rationality. The thesis contributes to a better understanding of the local dimension of the European Union cohesion policy and questions established ways of thinking about governmental activity. It provides an insight into the working of power mechanisms in the constitution of fields of discourse and points out matters of practical importance as well as subsequent research questions.

Prediction of protein-protein interactions in dengue virus coat proteins guided by low resolution cryoEM structures

Background: Dengue virus along with the other members of the flaviviridae family has reemerged as deadly human pathogens. Understanding the mechanistic details of these infections can be highly rewarding in developing effective antivirals. During maturation of the virus inside the host cell, the coat proteins E and M undergo conformational changes, altering the morphology of the viral coat. However, due to low resolution nature of the available 3-D structures of viral assemblies, the atomic details of these changes are still elusive. Results: In the present analysis, starting from C alpha positions of low resolution cryo electron microscopic structures the residue level details of protein-protein interaction interfaces of dengue virus coat proteins have been predicted. By comparing the preexisting structures of virus in different phases of life cycle, the changes taking place in these predicted protein-protein interaction interfaces were followed as a function of maturation process of the virus. Besides changing the current notion about the presence of only homodimers in the mature viral coat, the present analysis indicated presence of a proline-rich motif at the protein-protein interaction interface of the coat protein. Investigating the conservation status of these seemingly functionally crucial residues across other members of flaviviridae family enabled dissecting common mechanisms used for infections by these viruses. Conclusions: Thus, using computational approach the present analysis has provided better insights into the preexisting low resolution structures of virus assemblies, the findings of which can be made use of in designing effective antivirals against these deadly human pathogens.

Sanailua, kynäilyä, intoilua ja epäilyä : Oppilaiden kirjoitustaito ja sen arvioiminen alkuopetuksessa

Objectives. In primary education the pupils form a basis for their writing skills. By assessing pupils writing skills the teacher gathers information about the development of their skills and notices possible learning disabilities. The assessment of writing skills requires both knowledge of different evaluation methods and the phonological system in Finnish language. The purpose of this study is to analyze the pupils writing skills and different assessment methods that help the teacher in writing evaluation. The pupils writing skills are viewed from spelling, composing and writing motivation s point of view. Methods. The research material consists of dictation exercises, written stories and writing motivation self-assessments of 19 pupils. Dictation exercises measured the spelling skills of pupils and they were written in the spring of the first grade and the autumn of the second grade. Dictation exercises were analyzed with two different methods: mistake analysis and word-structure analysis. Information of pupils spelling skills development was gathered by comparing their performance in autumn s dictation exercise to spring s dictation. Composing skills were measured with stories that the pupils wrote. Both the stories and the writing motivation s self-assessment were made in the autumn of the second grade. Composing skills were analyzed according to assessment criteria formed for this study. Results. The spelling skill of most of the pupils had developed from the first grade s spring to the second grade s autumn. The spelling skills of half of the pupils (N=9) had improved significantly. The composing skills of the pupils varied largely. Strongest part of the pupils composing skill was following instructions and the weakest part was the use of versatile vocabulary and clause structures. The girls outdid the boys in all segments of their composing skills. For most pupils their spelling skill reflected their composing skill: good spellers were also good story writers. The relation between writing motivation and general writing skill was not this simple: some pupils (N=5) writing motivation was much higher than what would have been expected based on their writing skills.

Hierarchy of structures in the family of amine templated open-framework gallium arsenates

Five new gallium arsenate compounds C2N2H10]Ga(H2AsO4)(HAsO4)(2)]center dot H2O, I; C2N2H10]Ga(OH)(AsO4)](2), II; C2N2H10]GaF(AsO4)](2), III; C3N2H12]Ga(OH)(AsO4)](2), IV; Ga2F3(AsO4)(HAsO4)]center dot 2H(3)O, V, have been synthesized under hydrothermal conditions and the structures determined employing single crystal X-ray diffraction studies. All the structures consist of octahedral gallium and tetrahedral arsenate units connected together forming a hierarchy of structures. Thus, one- (I), two- (II and IV) and three-dimensionally (III and V) extended structures have been observed. The Ga-O(H)/F-Ga connectivity in some of the structures suggests the coordination requirements posed by the octahedral gallium in these compounds. The observation of only one type of secondary building unit in the structures of III (SBU-4) and V (spiro-5) is unique and noteworthy. All the compounds have been characterized by a variety of techniques that include powder XRD, IR, and TGA. (C) 2010 Elsevier B. V. All rights reserved.