The OpenKIM processing pipeline: A cloud-based automatic material property computation engine.

The Open Knowledgebase of Interatomic Models (OpenKIM) is a framework intended to facilitate access to standardized implementations of interatomic models for molecular simulations along with computational protocols to evaluate them. These protocols include tests to compute material properties predicted by models and verification checks to assess their coding integrity. While housing this content in a unified, publicly available environment constitutes a major step forward for the molecular modeling community, it further presents the opportunity to understand the range of validity of interatomic models and their suitability for specific target applications. To this end, OpenKIM includes a computational pipeline that runs tests and verification checks using all available interatomic models contained within the OpenKIM Repository at https://openkim.org. The OpenKIM Processing Pipeline is built on a set of Docker images hosted on distributed, heterogeneous hardware and utilizes open-source software to automatically run test-model and verification check-model pairs and resolve dependencies between them. The design philosophy and implementation choices made in the development of the pipeline are discussed as well as an example of its application to interatomic model selection.

[Development and implementation of an integrated care pathway at the POLIKUM health centers using the example of anemia]. / Entwicklung und Umsetzung eines integrierten Behandlungspfads in den POLIKUM-Gesundheitszentren am Beispiel der Anämie.

BACKGROUND: Integrated treatment pathways are an appropriate means for increasing the quality of treatment and outcome via process optimization. Taking the POLIKUM Health Centers as an example, we intend to demonstrate how the implementation can be effected for the indication of anemia. METHOD: The development and implementation were executed by an interdisciplinary workgroup in several workshops. In addition, the diagnoses and hemoglobin values of all patients with requests for hemograms were obtained and analyzed at two locations. RESULTS: Developing the pathway required significantly greater efforts than initially planned. The biggest challenge was to adequately map the complexity of the different forms of anemia and, concomitantly, to design a pathway that can actually be realized in everyday life. Moreover, evaluation of the patient data demonstrated that there are a large number of cases where existing anemias are not reflected in the respective diagnoses. CONCLUSION: While the ultimate effects of the new pathway cannot yet be assessed conclusively, it was possible to obtain valuable findings for practical use even at this point. Despite the limitations of the sample, the surprisingly high number of undetected anemias should give physicians cause for taking diagnostic measures even in patients with mild anemia.

[Mechanics and effects of European reference pricing for vaccines in Germany according to §130a Abs. 2 SGB V: an analysis using the example of influenza vaccines]. / Funktionsweise und Auswirkungen des Referenzpreissystems bei Impfstoffen nach §130a Abs. 2 SGB V: eine Analyse am Beispiel der Grippeimpfstoffe.

OBJECTIVES: On 01 January 2011 the bill for the reorganisation of the pharmaceutical market became effective. Since that time there is a European reference pricing (ERP) system for vaccines in order to bring down the German vaccine prices to an assumed lower European level. This study describes the implementation, functioning and effect of this new system. For influenza vaccines the impact of ERP on the price level and spread of prices is analysed. METHODS: The description of the mechanism is based on the law and corresponding regulations of the head association of sickness funds (GKV-SV). The analysis of vaccine prices is based on the data of the i:data report (status of 01 September 2011) of ifap Service Institute. RESULTS: The European reference price is calculated as the average price of the manufacturer-selling-prices of the corresponding vaccine in the 4 countries of the European Union whose gross national income comes closest to the German one and in which the vaccine is distributed. The relied prices are weighted by sales and purchasing power parities of the respective countries. This analysis suggests that in particular the practical implementation of the reference price system should be further improved and specified. The calculation of the reference prices should ensure price comparability. In addition, significant problems remain in the deduction of discounts, because no distinction is made in the documentation of vaccinating doctors, whether vaccination was performed as a compulsory or statutory benefit. The comparison of the manufacturer-selling-prices of individual influenza vaccines with the corresponding reference prices shows an enlargement of the existing price differences, which have evolved in a competitive environment, after the implementation of the reference pricing -system. CONCLUSIONS: There is still a need for improvement in implementing the reference pricing system. In the most competitive vaccine market of influenza vaccines, the ERP-system lowers the prices, but seems to distort the market prices.

[Costs of delivering allogenic blood in hospitals]. / Kosten der Verabreichung von Blutkonserven im Krankenhaus.

INTRODUCTION: In clinical practice there are medical and economic reasons against the thoughtless use of packed red blood cells (rbc). Therefore, in searching for alternatives (therapy of anemia) the total costs of allogeneic blood transfusions must be considered. Using a practical example this article depicts the actual costs and possible alternatives from the point of view of a hospital in Germany. METHOD: To determine the total costs of allogeneic blood transfusions the actual resource consumption associated with blood transfusions was collated and analyzed at the St. Marien-Hospital in Vechta. RESULTS: The authors were able to show that the actual procurement costs (average. 97 EUR) represent only 55 % of the total costs of 176 EUR. The additional expenses are allocated to personnel (78 %) and materials (22 %). Alternatives, such as i.v. iron substitution or stimulation of erythropoesis might be the more economical solution especially if only purchase prices are compared and the total costs of allogeneic blood transfusions are not considered. DISCUSSION: Analyzing a single hospital limits generalization of the results; however, in the international context the results can be recognized as plausible. So far there have been no comprehensive studies on the true costs of blood preparations, therefore, this article represents a first starting point for closing this gap by conducting additional studies.

[Nuclear localization of heterochromatic regions varies in hyperplastic and preneoplastic lesions of the breast]. / Unterschiedliche intranukleäre Lokalisation von Heterochromatinregionen in hyperplastischen und neoplastischen Läsionen der Mamma.

Previous molecular cytogenetic studies in breast cancer revealed numerous chromosomal changes and identified alterations involving the chromosomes 1 and 16 as early incidents in mammary carcinogenesis. Since both chromosomes reveal pericentromeric heterochromatic areas, these chromosomal alterations might result from instable heterochromatin caused by DNA hypomethylation. In the present study, we investigated whether hyperplastic and neoplastic lesions of the breast differ regarding the distance between the heterochromatic areas of chromosomes 1 and 16 within the nuclei. We hybridized differently fluorescence-labeled DNA samples specific for the heterochromatic regions of chromosomes 1 and 16 to formalin-fixed tissue sections. Histological classification of the lesions was supported by immunohistochemical staining using cytokeratin-specific antibodies. The methylation state of the heterochromatic regions was tested by staining with an antibody specific for methylated cytidin. Our results revealed an increased frequency of paired intranuclear signals specific for chromosomes 1 and 16 in neoplastic lesions (atypical ductal hyperplasia, ductal carcinoma in situ) compared to ductal hyperplasia and normal glandular epithelium. Staining with the methylation-specific antibody reavealed a weaker staining in neoplastic lesions compared to hyperplastic lesions and normal cells. We conclude that atypic ductal hyperplasia represents the histomorphological equivalent for the beginning of tumor genome evolution that progresses in ductal carcinoma in situ and infiltrating carcinoma.

Production of IL-12 in gastritis relates to infection with Helicobacter pylori.

Increased production of proinflammatory cytokines, including tumour necrosis factor-alpha (TNF-alpha), IL-1beta, IL-6 and IL-8, has been demonstrated in Helicobacter pylori-associated gastric mucosal inflammation. IL-12, a newly characterized cytokine, is thought to be a key mediator in host responses to bacterial infections. The aim of this study was to investigate differences in cytokine patterns between H. pylori-positive and -negative gastritis and normal mucosa. Secretion of IL-12, TNF-alpha, IL-1beta, IL-6, IL-8 and IL-10 was measured in 176 patients with chronic gastritis in whole biopsy cultures. Gastritis was graded for chronic inflammation or acute inflammatory activity, respectively, according to the Sydney system. Biopsies with similar scores were matched for analysis from H. pylori-infected and non-infected patients. Secretion of IL-12 was significantly increased in H. pylori-associated gastritis in comparison with H. pylori-negative gastritis (P < 0.0001). In contrast, secretion of TNF-alpha, IL-1beta, IL-6, and IL-8 correlated with the degree of inflammation but was not different between H. pylori-positive and -negative patients. Moreover, IL-10 secretion was found to be higher in H. pylori-positive than in H. pylori-negative patients. IL-12 may play a specific role in H. pylori-associated gastric disease, whereas production of the proinflammatory cytokines TNF-alpha, IL-1beta, IL-6 and IL-8 does not seem to be restricted to H. pylori-induced inflammation. The contra-inflammatory cytokine IL-10 may be a contributor to the chronicity of H. pylori-associated gastritis by impairing clearance of the pathogen.