A novel sheet 4f-3d mixed-metal pyridine dicarboxylate: synthesis, structure, photophysical properties and its transformation to a perovskite oxide

The synthesis, characterization and photophysical properties of a 4f-3d mixed metal compound, Gd(H2O)(3)Co[C5N1H3-(COO)(2)](3), are described; the structure is unique, consisting of sheets with large pores ( ca. 7 angstrom diameter) in the sheets and transforms to a perovskite oxide at moderate temperatures.

Understanding Human Drug Conjugating Enzymes; Regio- and Stereoselectivity in Sulfotransferase 1A3 and the UDP-Glucuronosyltransferases

Sulfotransferases (SULTs) and UDP-glucuronosyltransferases (UGTs) are important detoxification enzymes and they contribute to bioavailability and elimination of many drugs. SULT1A3 is an extrahepatic enzyme responsible for the sulfonation of dopamine, which is often used as its probe substrate. A new method for analyzing dopamine-3-O-sulfate and dopamine-4-O-sulfate by high-performance liquid chromatography was developed and the enzyme kinetic parameters for their formation were determined using purified recombinant human SULT1A3. The results show that SULT1A3 strongly favors the 3-hydroxy group of dopamine, which indicates that it may be the major enzyme responsible for the difference between the circulating levels of dopamine sulfates in human blood. All 19 known human UGTs were expressed as recombinant enzymes in baculovirus infected insect cells and their activities toward dopamine and estradiol were studied. UGT1A10 was identified as the only UGT capable of dopamine glucuronidation at a substantial level. The results were supported by studies with human intestinal and liver microsomes. The affinity was low indicating that UGT1A10 is not an important enzyme in dopamine metabolism in vivo. Despite the low affinity, dopamine is a potential new probe substrate for UGT1A10 due to its selectivity. Dopamine was used to study the importance of phenylalanines 90 and 93 in UGT1A10. The results revealed distinct effects that are dependent on differences in the size of the side chain and on the differences in their position within the protein. Examination of twelve mutants revealed lower activity in all of them. However, the enzyme kinetic studies of four mutants showed that their affinities were similar to that of UGT1A10 suggesting that F90 and F93 are not directly involved in dopamine binding in the active site. The glucuronidation of β-estradiol and epiestradiol (α-estradiol) was studied to elucidate how the orientation of the 17-OH group affects conjugation at the 3-OH or the 17-OH of either diastereomer. The results show that there are clear differences in the regio- and stereoselectivities of UGTs. The most active isoforms were UGT1A10 and UGT2B7 demonstrating opposite regioselectivity. The stereoselectivities of UGT2Bs were more complex than those of UGT1As. The amino acid sequences of the human UGTs 1A9 and 1A10 are 93% identical, yet there are large differences in their activity and substrate selectivity. Several mutants were constructed to identify the residues responsible for the activity differences. The results revealed that the residues between Leu86 and Tyr176 of UGT1A9 determine the differences between UGT1A9 and UGT1A10. Phe117 of UGT1A9 participated in 1-naphthol binding and the residues at positions 152 and 169 contributed to the higher glucuronidation rates of UGT1A10. In summary, the results emphasize that the substrate selectivities, including regio- and stereoselectivities, of UGTs are complex and they are controlled by many amino acids rather than one critical residue.

An automated framework for understanding structural variations in the binding grooves of MHC class II molecules

Background: MHC/HLA class II molecules are important components of the immune system and play a critical role in processes such as phagocytosis. Understanding peptide recognition properties of the hundreds of MHC class II alleles is essential to appreciate determinants of antigenicity and ultimately to predict epitopes. While there are several methods for epitope prediction, each differing in their success rates, there are no reports so far in the literature to systematically characterize the binding sites at the structural level and infer recognition profiles from them. Results: Here we report a new approach to compare the binding sites of MHC class II molecules using their three dimensional structures. We use a specifically tuned version of our recent algorithm, PocketMatch. We show that our methodology is useful for classification of MHC class II molecules based on similarities or differences among their binding sites. A new module has been used to define binding sites in MHC molecules. Comparison of binding sites of 103 MHC molecules, both at the whole groove and individual sub-pocket levels has been carried out, and their clustering patterns analyzed. While clusters largely agree with serotypic classification, deviations from it and several new insights are obtained from our study. We also present how differences in sub-pockets of molecules associated with a pair of autoimmune diseases, narcolepsy and rheumatoid arthritis, were captured by PocketMatch(13). Conclusion: The systematic framework for understanding structuralvariations in MHC class II molecules enables large scale comparison of binding grooves and sub-pockets, which is likely to have direct implications towards predicting epitopes and understanding peptide binding preferences.

An automated framework for understanding structural variations in the binding grooves of MHC class II molecules

Background: MHC/HLA class II molecules are important components of the immune system and play a critical role in processes such as phagocytosis. Understanding peptide recognition properties of the hundreds of MHC class II alleles is essential to appreciate determinants of antigenicity and ultimately to predict epitopes. While there are several methods for epitope prediction, each differing in their success rates, there are no reports so far in the literature to systematically characterize the binding sites at the structural level and infer recognition profiles from them. Results: Here we report a new approach to compare the binding sites of MHC class II molecules using their three dimensional structures. We use a specifically tuned version of our recent algorithm, PocketMatch. We show that our methodology is useful for classification of MHC class II molecules based on similarities or differences among their binding sites. A new module has been used to define binding sites in MHC molecules. Comparison of binding sites of 103 MHC molecules, both at the whole groove and individual sub-pocket levels has been carried out, and their clustering patterns analyzed. While clusters largely agree with serotypic classification, deviations from it and several new insights are obtained from our study. We also present how differences in sub-pockets of molecules associated with a pair of autoimmune diseases, narcolepsy and rheumatoid arthritis, were captured by PocketMatch(13). Conclusion: The systematic framework for understanding structural variations in MHC class II molecules enables large scale comparison of binding grooves and sub-pockets, which is likely to have direct implications towards predicting epitopes and understanding peptide binding preferences.

Organizing (with) Thirdness. A Dialogic Understanding of Bicultural Interactions in Organizations

This conceptual paper examines bicultural interactions in organizations as they are experienced by the involved individuals. Notions from Bakhtinian dialogism are used in order to conceptualize the sensemaking opportunities provided by the encounter with a cultural otherness. It is argued that in such bicultural situations, because of the lack of intimate understanding of the other culture, the third element in the dialogic relation - ‘thirdness’, i.e. the relation itself, without which there would be no sensemaking potential - may be lacking as a result of the distorting combination of projected similarity and stereotyping, added to certain counterproductive organizational dynamics. Therefore, it is suggested that, to make the bicultural work interaction the rewarding relation it could be, thirdness should be coordinated by management in a way that can transcend the spontaneous negative dynamics of the confrontational situation. If management was to fail to organize (with) thirdness appropriately, bringing in a third party could be a possible alternative in order to initiate the necessary mutual understanding that should eventually lead to a fruitful work interaction.

A chemical approach to an understanding of the fast ion conduction in silver iodide-silver oxysalt glasses

A number of AgI based fast ion conducting glasses, with a general formula AgI---Ag2O---MxOy (MxOy=MoO3, SeO3, WO3, V2O5, P2O5, GeO2, B2O3, As2O3, CrO3) have been studied. A chemical approach is made to investigate the origin of fast ion conduction in these glasses. An index known as Image tructural Image npinning Image umber, SUN (S), has been defined for the purpose, based on the unscreened nuclear charge of silver ions and the equilibrium lectronegativities of the halide-oxyanion matrix in these glasses. The variation of the glass transition temperature, Tg, conductivity, σ, and the energy of activation, Ea, with the concentration of AgI are discussed in the light of the structural unpinning number. Conductivities increase uniformly in any given glass series as a smooth function of S and level off at very high values. The entire range of conductivity appears to vary as ln Image , where ln σ0 corresponds roughly to the conductivity of the hypothetical AgI glass and “a” is a constant which could be obtained as the slope in the graph of ln Ea versus S. It is suggested that the increase in the concentration of AgI beyond 75–80 mole% in the glass is not advantageous from the conductivity point of view.

The Evolving Roles of the Human Resource Function: Understanding Role Changes in the Context of Large-Scale Mergers

The human resource (HR) function is under pressure both to change roles and to play a large variety of roles. Questions of change and development in the HR function become particularly interesting in the context of mergers and acquisitions when two corporations are integrated. The purpose of the thesis is to examine the roles played by the HR function in the context of large-scale mergers and thus to understand what happens to the HR function in such change environments, and to shed light on the underlying factors that influence changes in the HR function. To achieve this goal, the study seeks first to identify the roles played by the HR function before and after the merger, and second, to identify the factors that affect the roles played by the HR function. It adopts a qualitative case study approach including ten focal case organisations (mergers) and four matching cases (non-mergers). The sample consists of large corporations originating from either Finland or Sweden. HR directors and members of the top management teams within the case organisations were interviewed. The study suggests that changes occur within the HR function, and that the trend is for the HR function to become increasingly strategic. However, the HR function was found to play strategic roles only when the HR administration ran smoothly. The study also suggests that the HR function has become more versatile. An HR function that was perceived to be mainly administrative before the merger is likely after the merger to perform some strategically important activities in addition to the administrative ones. Significant changes in the roles played by the HR function were observed in some of the case corporations. This finding suggests that the merger integration process is a window of opportunity for the HR function. HR functions that take a proactive and leading role during the integration process might expand the number of roles played and move from being an administrator before the merger to also being a business partner after integration. The majority of the HR functions studied remained mainly reactive during the organisational change process and although the evidence showed that they moved towards strategic tasks, the intra-functional changes remained comparatively small in these organisations. The study presents a new model that illustrates the impact of the relationship between the top management team and the HR function on the role of the HR function. The expectations held by the top management team for the HR function and the performance of the HR function were found to interact. On a dimension reaching from tactical to strategic, HR performance is likely to correspond to the expectations held by top management.

Value Creation in Professional Service Processes. Propositions for Understanding Financial Value from a Customer Perspective

Many service management studies have suggested that service providers benefit from having long-term relationships with customers, but the argument from a customer perspective has been vague. However, especially in the business-to-business context, an analysis of financial value creation seems appropriate also from a customer perspective. Hence, the aim of this study is to develop a framework for understanding monetary value creation in professional service assignments from a customer perspective. The contribution of this study is an improved insight and framework for understanding financial value creation from a customer perspective in a professional service delivery process. The sources for monetary differences between transactional and long-term service providers are identified and quantified in case settings. This study contributes to the existing literature in service and relationship management by extending the customer’s viewpoint from perceived value to measurable monetary value. The contribution to the professional services lies in the process focus as opposed to the outcome focus, which is often accentuated in the existing professional services literature. The findings from the qualitative data suggest that a customer company may benefit from having an improved understanding of the service delivery (service assignment) process and the factors affecting the monetary value creation during the process. It is suggested that long-term relationships with service providers create financial value in the case settings in the short term. The findings also indicate that by using the improved understanding, a customer company can make more informed decisions when selecting a service provider for a specific assignment. Mirel Leino is associated with CERS, the Center for Relationship Marketing and Service Management at the Swedish School of Economics and Business Administration

Understanding Customer Loyalty and Disloyalty The Effect of Loyalty-Supporting and -Repressing Factors (first edition sold out, 'print on demand' 60 €)

Customer loyalty has been a central topic of both marketing theory and practice for several decades. Customer disloyalty, or relationship ending, has received much less attention. Despite the close relation between customer loyalty and disloyalty, they have rarely been addressed in the same study. The thesis bridges this gap by focusing on both loyal and disloyal customers and the factors characterising them. Based on a qualitative study of loyal and disloyal bank customers in the Finnish retail banking market, both factors that are common to the groups and factors that differentiate between them are identified. A conceptual framework of factors that affect customer loyalty or disloyalty is developed and used to analyse the empirical data. According to the framework, customers’ loyalty status (behavioural and attitudinal loyalty) is influenced by positive, loyalty-supporting, and negative, loyalty-repressing factors. Loyalty-supporting factors either promote customer dedication, making the customer want to remain loyal, or act as constraints, hindering the customer from switching. Among the loyalty-repressing factors it is especially important to identify those that act as triggers of disloyal behaviour, making customers switch service providers. The framework further suggests that by identifying the sources of loyalty-supporting and -repressing factors (the environment, the provider, the customer, the provider-customer interaction, or the core service) one can determine which factors are within the control of the service provider. Attitudinal loyalty is approached through a customer’s “feeling of loyalty”, as described by customers both orally and graphically. By combining the graphs with behavioural loyalty, seven customer groups are identified: Stable Loyals, Rescued Loyals, Loyals at Risk, Positive Disloyals, Healing Disloyals, Fading Disloyals, and Abrupt Disloyals. The framework and models of the thesis can be used to analyse factors that affect customer loyalty and disloyalty in different service contexts. Since the empirical study was carried out in a retail bank setting, the thesis has managerial relevance especially for banks. Christina Nordman is associated with CERS, Center for Relationship Marketing and Service Management at the Swedish School of Economics and Business Administration. The doctoral thesis is part of the Göran Collert Research Project in Customer Relationships and Retail Banking and has been funded by The Göran Collert Foundation.

3D shape extraction of human face in presence of facial hair: A profilometric approach

The increasing use of 3D modeling of Human Face in Face Recognition systems, User Interfaces, Graphics, Gaming and the like has made it an area of active study. Majority of the 3D sensors rely on color coded light projection for 3D estimation. Such systems fail to generate any response in regions covered by Facial Hair (like beard, mustache), and hence generate holes in the model which have to be filled manually later on. We propose the use of wavelet transform based analysis to extract the 3D model of Human Faces from a sinusoidal white light fringe projected image. Our method requires only a single image as input. The method is robust to texture variations on the face due to space-frequency localization property of the wavelet transform. It can generate models to pixel level refinement as the phase is estimated for each pixel by a continuous wavelet transform. In cases of sparse Facial Hair, the shape distortions due to hairs can be filtered out, yielding an estimate for the underlying face. We use a low-pass filtering approach to estimate the face texture from the same image. We demonstrate the method on several Human Faces both with and without Facial Hairs. Unseen views of the face are generated by texture mapping on different rotations of the obtained 3D structure. To the best of our knowledge, this is the first attempt to estimate 3D for Human Faces in presence of Facial hair structures like beard and mustache without generating holes in those areas.

Parallelization of an unstructured data based cell centre finite volume code, HIFUN-3D

This work describes the parallelization of High Resolution flow solver on unstructured meshes, HIFUN-3D, an unstructured data based finite volume solver for 3-D Euler equations. For mesh partitioning, we use METIS, a software based on multilevel graph partitioning. The unstructured graph used for partitioning is associated with weights both on its vertices and edges. The data residing on every processor is split into four layers. Such a novel procedure of handling data helps in maintaining the effectiveness of the serial code. The communication of data across the processors is achieved by explicit message passing using the standard blocking mode feature of Message Passing Interface (MPI). The parallel code is tested on PACE++128 available in CFD Center

A general thermodynamic framework for understanding the behaviour of absorption chillers

In this article, a general definition of the process average temperature has been developed, and the impact of the various dissipative mechanisms on 1/COP of the chiller evaluated. The present component-by-component black box analysis removes the assumptions regarding the generator outlet temperature(s) and the component effective thermal conductances. Mass transfer resistance is also incorporated into the absorber analysis to arrive at a more realistic upper limit to the cooling capacity. Finally, the theoretical foundation for the absorption chiller T-s diagram is derived. This diagrammatic approach only requires the inlet and outlet conditions of the chiller components and can be employed as a practical tool for system analysis and comparison. (C) 2000 Elsevier Science Ltd and IIR. All rights reserved.

Calculation of Coulomb interaction strengths for 3d transition metals and actinides

Coulomb interaction strengths (Udd and Uff) have been calculated from Hartree-Fock-Slater atomic calculations for 3d transition and 5f actinide elements, respectively. By decomposing the different contributions to the response (screening) to the 3d charge fluctuation, we show that a substantial reduction in Udd arises due to the relaxation of the 3d charge distribution itself. This, combined with the screening due to the response of the 4s charge density, is shown to provide a very compact screening charge comparable to the metallic case, explaining the success of the atomic calculations for estimating U even in the metals. A pronounced dependence of Udd (or Uff) on the number of electrons nd (nf) or the electronic configuration is also shown here.

New phase unwrapping strategy for rapid and dense 3D data acquisition in structured light approach

Sinusoidal structured light projection (SSLP) technique, specifically-phase stepping method, is in widespread use to obtain accurate, dense 3-D data. But, if the object under investigation possesses surface discontinuities, phase unwrapping (an intermediate step in SSLP) stage mandatorily require several additional images, of the object with projected fringes (of different spatial frequencies), as input to generate a reliable 3D shape. On the other hand, Color-coded structured light projection (CSLP) technique is known to require a single image as in put, but generates sparse 3D data. Thus we propose the use of CSLP in conjunction with SSLP to obtain dense 3D data with minimum number of images as input. This approach is shown to be significantly faster and reliable than temporal phase unwrapping procedure that uses a complete exponential sequence. For example, if a measurement with the accuracy obtained by interrogating the object with 32 fringes in the projected pattern is carried out with both the methods, new strategy proposed requires only 5 frames as compared to 24 frames required by the later method.