Modelling of solvent positions around polar groups in proteins

Previous analysis of the distribution of experimental solventmolecule positions around amino acid side chains showed thatdistinct clustering occurred close to polar or charged atomsin proteins. We have used those data to predict likely solventpositions around proteins not used in our initial analysis.We envisage that this algorithm, AQUARIUS, will be useful forfinding solvent positions in electron density maps generatedby protein crystallography and as useful starting positionsfor solvent molecules in computer simulation studies of macromolecules.     

Tensile modulus modeling of carbon‐filled nylon 6,6 and polycarbonate‐based resins

Electrically and thermally conductive resins can be produced by adding conductive fillers to insulating polymers. Mechanical properties, such as tensile modulus, are also important. This research focused on performing compounding runs followed by injection molding and tensile testing of carbon‐filled nylon 6,6 and polycarbonate‐based resins. The three carbon fillers investigated included an electrically conductive carbon black, synthetic graphite particles, and a milled pitch–based carbon fiber. For each polymer, resins were produced and tested that contained varying amounts of these single‐carbon fillers. In addition, combinations of fillers were investigated by conducting a full 2³ factorial design and a complete replicate in each polymer. These tensile modulus experimental results were then compared to results predicted by several different models. For the composites containing only one filler type, the Nielsen model with the modified Ψ term provided the best prediction of the actual experimental values. For the composites containing more than one filler type, a new parameter, which includes the vibrated bulk density (VBD) of the fillers, was incorporated into the Nielsen model with the modified Ψ term. This model with the new VBD parameter provided the best estimate of experimental tensile modulus for composites containing multiple‐filler types. © 2003 Wiley Periodicals, Inc. J Appl Polym Sci 90: 1716–1728, 2003     

Kinetics of Solid-State Reactions in Heterogeneous Catalysis from Time-Resolved X-Ray Absorption Spectroscopy

The potentials of X-ray absorption spectroscopy (XAS) (quantitative phase composition and average valence together with a short-range order structure analysis) combined with a time-resolution in the second range make time-resolved (TR-) XAS a powerful tool for investigating the reactivity of solids in catalysis and solid-state chemistry. General aspects of TR-XAS investigations are discussed (i.e., instrumentation, data analysis). In addition, some experiments illustrate how the kinetics of solid-state reactions in heterogeneous catalysis can be elucidated from TR-XAS studies.     

Nanoscratch testing to assess the fiber adhesion of short‐carbon‐fiber composites

In a composite material, the degree of adhesion between the fiber and the matrix plays an important role in the overall performance of the material. Because the load between the fiber and the matrix is realized throughout the interphase region material, a lot of effort has gone into characterizing the strength of the interphase. In this study, nanoscratch tests on the composite samples were used to provide a relative measure of adhesion in different composite materials. Carbon‐filled nylon 6,6 and polycarbonate resins were evaluated with this method. The carbon fillers we used were polyacrylonitrile‐based carbon fibers sized and surface‐treated for the respective matrix and pitch‐based carbon fibers without any sizing or surface treatment. Tensile and X‐ray photoelectron spectroscopy data for the composites we considered are also presented to compare to the nanoscratch results. It is shown that nanoscratch testing on the composites, with the proposed data analysis, can be an effective tool for determining the relative degree of adhesion between different composites. © 2006 Wiley Periodicals, Inc. J Appl Polym Sci 103: 328–335, 2007     

Spezifische Bedarfe bei zahnärztlichen Patienten mit Demenz und ihre ethischen Implikationen

Definition of the problem

The central foundations of successful dental treatment consist of a trustful patient-dentist relationship, the professional and psychosocial expertise of the team treating the patient, and consideration of ethical aspects both during the therapeutic decision-making process and during the subsequent execution of therapy. This is especially true of the dental treatment of (mostly elder) persons with dementia, calling for an in-depth assessment of the various normative implications.

Arguments

In geriatric dentistry in particular, situational dilemmas regarding treatment often arise from specific constellations (e.?g. greatly reduced potential for dental therapy, lack of ability regarding oral hygiene and lack of individual patient responsibility) combined with an acute need for treatment and the necessary involvement of third parties. These dilemmas frequently place additional professional and normative demands on the dentist. The current contribution discusses this specific situation, first by way of theoretical discourse and subsequently with a case-related approach on the basis of two case histories.

Conclusion

It becomes clear here that classic state-of-the-art therapies are replaced by “compromise treatment” in many cases in geriatric dentistry. Such treatment follows divergent diagnostic and therapeutic rules, poses changed requirements in terms of communication and presents specific ethical challenges and pitfalls.

     

Impact of processing conditions and sizing on the thermomechanical and morphological properties of polypropylene/carbon fiber composites fabricated by material extrusion additive manufacturing

For the 3D printed composites, fiber alignment is affected by the direction of melt-flow during extrusion of filaments and subsequently through the printing nozzle. The resulting fibers orientation and the fiber-matrix compatibility have a direct correlation with mechanical properties. This study investigates the impact of processing conditions on the state of the carbon fiber types and their orientation on the mechanical properties of 3D-printed composites. Short and long carbon fibers were used as starting reinforcing materials, and the state of fibers at the beginning and on the printed parts were evaluated. Strong anisotropy in terms of mechanical properties (flexural and impact properties) was observed for the samples printed with different printing orientations. Interestingly, the number of voids in the printed composites was found to be correlated with the fiber types. The present work provides a step towards the optimization of tailored composite properties by additive manufacturing.     

Predicting teamwork results from social network analysis

Modelling students' behaviours has reached a status that can only be overcome by improving the ability of predicting the results on teamwork. Indeed, teamwork is an important piece on the learning process, but understanding their mechanisms and predicting the results achieved is far from being solved by traditional classifiers. In this paper, we address the problem of predicting teamwork results, and propose a recommender system that suggests new teams, in the context of a given curricular unit. Any student, who is looking for a team, may use the system; in particular, he may ask for the best team to join, either considering all available colleagues or just the set of his previous teammates. Our system makes use of social network analysis and classification methods as the algorithmic core of the decision‐making process. System evaluation is presented through a set of experimental results, which report the performance of social network analysis and classification algorithms over real datasets.     

The optimal level of CRM IT investments

In light of the growing relevance of customer-oriented business strategies IT investments in the field of Customer Relationship Management have increased considerably. However, firms often could not realize sufficient returns on these IT investments. One major reason for this failure seems to be the lack of appropriate approaches to determine the economic impact of such investments ex ante. Therefore, we develop an economic model to determine the optimal level of Customer Relationship Management IT investments. Using this approach, firms can evaluate, to what extent investments in Customer Relationship Management IT are reasonable. One major result is that in most cases the “all or nothing strategy” pursued by many firms does not lead to the optimal level of investments. To illustrate the practical utility and applicability of the approach, we provide a real world example of a German financial services provider.     

On the tractability of coloring semirandom graphs

As part of the efforts to understand the intricacies of the k-colorability problem, different distributions over k-colorable graphs have been analyzed. While the problem is notoriously hard (not even reasonably approximable) in the worst case, the average case (with respect to such distributions) often turns out to be “easy”. Semi-random models mediate between these two extremes and are more suitable to imitate “real-life” instances than purely random models. In this work we consider semi-random variants of the planted k-colorability distribution. This continues a line of research pursued by Coja-Oghlan, and by Krivelevich and Vilenchik. Our aim is to study a more general semi-random framework than those suggested so far. On the one hand we show that previous algorithmic techniques extend to our more general semi-random setting; on the other hand we give a hardness result, proving that a closely related semi-random model is intractable. Thus we provide some indication about which properties of the input distribution make the k-colorability problem hard.     

Developing a knowledge-based perspective on coordination: The case of global software projects

We have attempted to bring together two areas which are challenging for both IS research and practice: forms of coordination and management of knowledge in the context of global, virtual software development projects. We developed a more comprehensive, knowledge-based model of how coordination can be achieved, and\illustrated the heuristic and explanatory power of the model when applied to global software projects experiencing different degrees of success. We first reviewed the literature on coordination and determined what is known about coordination of knowledge in global software projects. From this we developed a new, distinctive knowledge-based model of coordination, which was then employed to analyze two case studies of global software projects, at SAP and Baan, to illustrate the utility of the model.