UNICORE 6 — Recent and Future Advancements

UNICORE is a European Grid Technology with more than 10 years of history. Originating from the Supercomputing domain, the latest version UNICORE 6 has turned into a general-purpose Grid technology that follows established standards and offers a rich set of features to its users. The paper starts with an architectural insight into UNICORE 6, highlighting the workflow features, standards and the different clients. Next, the current state of advancement is presented by describing recent developments. The paper closes with an outlook on future planned developments.     

Effect of microwave heating on the migration of dioctyladipate and acetyltributylcitrate plasticizers from food-grade PVC and PVDC/PVC films into olive oil and water

Migration of dioctyladipate (DOA) and acetyltributylcitrate (ATBC) plasticizers from plasticized Polyvinylchloride (PVC) and polyvinylidene chloride (PVDC/PVC (Saran) films into both olive oil and distilled water during microwave heating has been studied. The plasticizer migrating into olive oil and water was determined using an indirect GC method after saponification of the ester-type plasticizer (DOA or ATBC) and subsequent collection of the alcohol component of the ester, namely: 2-ethyl-1-hexanol and 1-butanol, respectively. Migration was dependent on heating time, microwave power setting, the nature of the food simulant and the initial concentration of the plasticizer in the film. Migration of DOA into olive oil reached equilibrium after heating for 10 min at full power (604.6 mg DOA/1). Migration into distilled water was 74.1 mg/1 after 8 min of microwave cooking at full power. The amount of ATBC migrating into olive oil reached equilibrium after heating for 10 min at full power (73.9 mg ATBC/1). Migration into distilled water was 4.1 mg/1 after heating at full power for 8 min. Control samples containing olive oil gave DOA migration values which were significantly higher than the upper limit for global migration (60 mg/1) set by the European Community. It is proposed that PVC should not be used in direct contact with food in the microwave oven, while Saran may be used with caution in microwave heating and reheating applications, avoiding its direct contact with high fat foodstuffs.     

Rheological properties of wheat dough supplemented with functional by-products of food processing: Brewer’s spent grain and apple pomace

The physicochemical properties of brewer’s spent grain (BSG) and apple pomace (AP), and their effect on dough rheological properties were investigated. BSG had high protein content and both by-products were found to be high in dietary fibre. The rheological and the pasting properties of dough were significantly altered by the addition of by-products, with the main effects being due to the presence of dietary fibre. The biaxial extensional viscosity was significantly higher for the supplemented doughs; the strain hardening index decreased with increasing the levels of flour substitution. The replacement of wheat flour with the by-products significantly reduced the uniaxial extensibility, while the storage modulus, G″, was found to increase, indicating changes in the structural properties of dough. These changes were reflected in the ability of dough to rise during proofing.     

Microcalorimetric study of the growth of bacterial colonies of Lactococcus lactis IL1403 in agar gels

Growth of Lactococcus lactis IL1403 in solid agar gels and liquid cultures at different glucose concentrations of 2, 10 and 20 g/L and different inoculation rates from 10⁰ to 10⁶ cfu/mL with the 10-fold increment was studied using thermal activity monitor TAM III. In parallel to calorimetric measurements the changes of glucose and lactic acid concentrations and pH of culture media were measured in order to obtain additional information for the interpretation of calorimetric power-time curves. Maximal specific growth rates of heat evolution proportional to growth rates of biomass μ_max (W/h), heat produced during different growth stages Q_TOT (J/mL), Q_ExP (J/mL) and duration of lag-phases λ (h) were obtained by processing calorimetric curves. The sizes of colonies were measured also at the end of growth using microscope. The data obtained together with calculated heat yield coefficient Y_Q (J/cfu) allowed to analyze and describe quantitatively the growth of individual colonies and develop a model of multistage growth of a typical colony of L. lactis in 1% agar gel. Microcalorimetry used in combination with other relevant methods is a very powerful and precise tool in studying solid-state fermentations.     

Synergistic and suppressive effects of dietary phenolic acids and other phytochemicals from cereal extracts on nuclear factor kappa B activity

In this study the combinatorial action of the main phenolic acids (ferulic, caffeic, p-coumaric and sinapic acids) found in extracts of free (ME) and bound phenolic acids (HE) from oat, barley and wheat flour on the modulation of NF-κB activity was investigated. The results show that combination of phenolic acids in low concentrations (<0.1 μg/ml) has a significant synergistic, or enhanced effect, on NF-κB activity, while their combination in high concentrations (0.3–70 μg/ml) helps to suppress the strong effect obtained by individual solutions of ferulic and p-coumaric acids. The modulation of NF-κB activity observed by HE extracts is the effect of combinatorial action of the phenolic acids present therein, while the modulation of NF-κB activity observed with ME extracts is the result of combinatorial action of phenolic acids together with other phenolic compounds present in the extracts. These results increase the knowledge about the health promoting effect from cereal consumption and dietary phenolic acids.     

Comprehensive analysis of proteolysis during 8 months of ripening of high-cooked Old Saare cheese

We applied capillary electrophoresis, liquid chromatography coupled with tandem mass-spectrometry (MS/MS), and ultra-performance liquid chromatography to determine the composition of water-insoluble and water-soluble proteinaceous fractions of the cheese and to study in detail the degradation of caseins during 8 mo of ripening of Estonian high-temperature cooked hard cheese Old Saare. The application of high-resolution and high-accuracy MS/MS enabled identification of more than 3,000 small peptides, representing a fairly full casein peptidome containing peptides of 4 to 25 AA in length: 1,049 from β-casein (CN), 944 from α_S1-CN, 813 from α_S2-CN, and 234 from κ-CN. The majority of β-CN- and α_S1-CN-derived peptides originated from the N-terminal parts of the molecule, f6-93 and f1-124, respectively; peptides from α_S2-CN arose predominantly from the C-terminal end f100-162. At the beginning of ripening, we found a relatively high amount of peptides originating from the glycomacropeptide part of κ-CN, whereas peptides from para-κ-CN prevailed during the later stages of ripening of the cheese. The cleavage patterns of β-CN, α_S2-CN, as well as α_S1-CN, showed that primary proteolysis was started mainly by plasmin, although a low proteolytic activity of chymosin was also evident. Based on the analysis of cleavage sites, we observed a significant participation of proteolytic enzymes, including amino- and carboxypeptidases, of both mesophilic and thermophilic starter bacteria in further hydrolysis of oligopeptides during the ripening. Several new phosphopeptides were detected in the result of MS/MS data analysis. The profiles of the estimated concentrations of phosphopeptides revealed that those originating from β-CN and α_S1-CN accumulated during cheese maturation. In contrast, we did not notice any generation of phosphopeptides from the highly phosphorylated part of α_S2-CN, f25-80, presumably due to the inaccessibility of this region to the action of plasmin and chymosin. The analysis of cleavage sites and the combination of principal component and clustering analyses provided a characterization of the complex dynamics of formation and degradation of peptides during cheese maturation. We made an attempt to obtain a comprehensive picture of proteolysis during Old Saare cheese ripening on the basis of the detailed peptidomic data, including also the less abundant peptides determined by MS/MS, and complemented by the data on intact caseins and free AA and reported the results in the paper.     

Brewer’s spent grain as a functional ingredient for breadsticks

Brewer’s spent grain (BSG) was evaluated for its potential as a functional baking ingredient. Scanning electron microscopy (SEM) was used to examine the microstructure of BSG and wheat flours. Baked snacks (breadsticks) were prepared using 15%, 25% and 35% BSG and evaluated for their baking quality and fibre and protein content (over a period of 3 months). The addition of BSG altered the baking characteristics of the breadsticks by affecting their structure and texture. The snacks appeared to lack in cellular structure and crispiness. However, they had quite a stable shelf‐life, as changes in texture, moisture and a_w progressed at a low rate. Addition of 25% and 35% BSG significantly increased the protein content of the snacks, and addition of 15% BSG more than doubled the content of dietary fibre in the samples.     

Sb(III) and Sb(V) sorption onto Al-rich phases: hydrous Al oxide and the clay minerals kaolinite KGa-1b and oxidized and reduced nontronite NAu-1

We have studied the immobilization of Sb(III) and Sb(V) by Al-rich phases - hydrous Al oxide (HAO), kaolinite (KGa-1b), and oxidized and reduced nontronite (NAu-1) - using batch experiments to determine the uptake capacity and the kinetics of adsorption and Extended X-ray Absorption Fine Structure (EXAFS) Spectroscopy to characterize the molecular environment of adsorbed Sb. Both Sb(III) and Sb(V) are adsorbed in an inner-sphere mode on the surfaces of the studied substrates. The observed adsorption geometry is mostly bidentate corner-sharing, with some monodentate complexes. The kinetics of adsorption is relatively slow (on the order of days), and equilibrium adsorption isotherms are best fit using the Freundlich model. The oxidation state of the structural Fe within nontronite affects the adsorption capacity: if the clay is reduced, the adsorption capacity of Sb(III) is slightly decreased, while Sb(V) uptake is increased significantly. This may be a result of the presence of dissolved Fe(II) in the reduced nontronite suspensions or associated with the structural rearrangements in nontronite due to reduction. These research findings indicate that Sb can be effectively immobilized by Al-rich phases. The increase in Sb(V) uptake in response to reducing structural Fe in clay can be important in natural settings since Fe-rich clays commonly go through oxidation-reduction cycles in response to changing redox conditions.     

A Genomics-Based Model for Prediction of Severe Bioprosthetic Mitral Valve Calcification

Severe bioprosthetic mitral valve calcification is a significant problem in cardiovascular surgery. Unfortunately, clinical markers did not demonstrate efficacy in prediction of severe bioprosthetic mitral valve calcification. Here, we examined whether a genomics-based approach is efficient in predicting the risk of severe bioprosthetic mitral valve calcification. A total of 124 consecutive Russian patients who underwent mitral valve replacement surgery were recruited. We investigated the associations of the inherited variation in innate immunity, lipid metabolism and calcium metabolism genes with severe bioprosthetic mitral valve calcification. Genotyping was conducted utilizing the TaqMan assay. Eight gene polymorphisms were significantly associated with severe bioprosthetic mitral valve calcification and were therefore included into stepwise logistic regression which identified male gender, the T/T genotype of the rs3775073 polymorphism within the TLR6 gene, the C/T genotype of the rs2229238 polymorphism within the IL6R gene, and the A/A genotype of the rs10455872 polymorphism within the LPA gene as independent predictors of severe bioprosthetic mitral valve calcification. The developed genomics-based model had fair predictive value with area under the receiver operating characteristic (ROC) curve of 0.73. In conclusion, our genomics-based approach is efficient for the prediction of severe bioprosthetic mitral valve calcification.