The common occurrence of furan fatty acids in plants

The observation that F-acids (1) occur in rat chow initiated a search for F-acids in human diet. We observed that the amount of F-acids with a pentyl side chain in α-position taken up with a one-day diet correlates well with the amount of excreted degradation products, the pentyl urofuran acids (2), (3) and (4). Therefore it can be concluded that F-acids with a pentyl side chain are not produced in the human body but are introduced through the diet. The origin of F-acids carrying an α-propyl side chain is less clear. The amount of propyl-urofuran acids (2) and (3) excreted in urine was found in one case out of three to be five times higher than the amount of F-acids carrying a propyl group in α-position taken up by the diet. Therefore, it can presently not be excluded that a portion of the propyl F-acids is produced by the body. F-acids found in human food are mainly introduced into the body by vegetables and fruits. F-acids were found also in birch leaves in considerable amounts, as well as in grasses, dandelion and clover leaves. Thus, we can conclude that F-acids are common constituents of plants.     

Stabilitätsanalyse eines aufgelassenen Gipsbergbaus – von der geologisch-hydrogeologisch-geotechnischen Datenerfassung zur numerischen 3D-Simulation

The assessment of the stability of underground structures is an interdisciplinary task which consists of geology, hydrogeology, surveying and geotechnical engineering. This paper gives an example of how these disciplines, their methods and the acquisition of data work together to create a complex three-dimensional computer-model of underground structures. It demonstrates, that especially the complex layout of old and “grown” underground structures cannot be represented accurately in two-dimensional analyses or models and provide no realistic results for stability investigations. Related to the stability of underground structures, a non-negligible factor is the influence of water, whether surface, rain or groundwater. The occurring leaching process of gypsum leads to a weakening of the surrounding rock which causes a strength reduction. This softening of the material must be considered in long-term simulations. The presented comprehensive approach tries to provide a possibility to predict the time-dependent occurrence of vulnerabilities in the rock mass and thus gives the possibility to install support measures in an early stage.     

A data model for managing drug therapy within a patient data management system for intensive care units

The major intent of this article was to describe the design principles of the drug-therapy documentation module of the Patient Data Management System (PDMS) ICUData, in routine use at the intensive care unit (ICU) of the Department of Anesthesiology and Intensive Care Medicine at the University Hospital of Giessen, Germany, since February 1999. The new drug management system has been in routine use since March 2000. Until 8 January 2001, 1140 patients have been documented using this approach. It could be demonstrated that it was possible to transform the formerly unstructured text-based documentation into a detailed and structured model. The mediated benefit resulted in the automatic calculation of fluid balance. Further, detailed statistical analyses of therapeutic behavior in drug administration are now possible.     

On the complexity of deciding avoidability of sets of partial words

Blanchet-Sadri et al. have shown that Avoidability, or the problem of deciding the avoidability of a finite set of partial words over an alphabet of size k≥2, is NP-hard [F. Blanchet-Sadri, R. Jungers, J. Palumbo, Testing avoidability on sets of partial words is hard, Theoret. Comput. Sci. 410 (2009) 968-972]. Building on their work, we analyze in this paper the complexity of natural variations on the problem. While some of them are NP-hard, others are shown to be efficiently decidable. Using some combinatorial properties of de Bruijn graphs, we establish a correspondence between lengths of cycles in such graphs and periods of avoiding words, resulting in a tight bound for periods of avoiding words. We also prove that Avoidability can be solved in polynomial space, and reduces in polynomial time to the problem of deciding the avoidability of a finite set of partial words of equal length over the binary alphabet. We give a polynomial bound on the period of an infinite avoiding word, in the case of sets of full words, in terms of two parameters: the length and the number of words in the set. We give a polynomial space algorithm to decide if a finite set of partial words is avoided by a non-ultimately periodic infinite word. The same algorithm also decides if the number of words of length n avoiding a given finite set of partial words grows polynomially or exponentially with n.     

Rational protein design of ThDP-dependent enzymes-engineering stereoselectivity

Benzoylformate decarboxylase (BFD) from Pseudomonas putida is an exceptional thiamin diphosphate-dependent enzyme, as it catalyzes the formation of (S)-2-hydroxy-1-phenylpropan-1-one from benzaldehyde and acetaldehyde. This is the only currently known S-selective reaction (92 % ee) catalyzed by this otherwise R-selective class of enzymes. Here we describe the molecular basis of the introduction of S selectivity into ThDP-dependent decarboxylases. By shaping the active site of BFD through the use of rational protein design, structural analysis, and molecular modeling, optimal steric stabilization of the acceptor aldehyde in a structural element called the S pocket was identified as the predominant interaction for adjusting stereoselectivity. Our studies revealed Leu461 as a hot spot for stereoselectivity in BFD. Exchange to alanine and glycine resulted in variants that catalyze the S-stereoselective addition of larger acceptor aldehydes, such as propanal with benzaldehyde and its derivatives-a reaction not catalyzed by the wild-type enzyme. Crystal structure analysis of the variant BFDL461A supports the modeling studies.     

Design of Cyclic Peptides Featuring Proline Predominantly in the cis Conformation under Physiological Conditions

Turns are secondary‐structure elements that are omnipresent in natively folded polypeptide chains. A large variety of four‐residue β‐turns exist, which differ mainly in the backbone dihedral angle values of the two central residues i+1 and i+2. The βVI‐type turns are of particular biological interest because the i+2 residue is always a proline in the cis conformation and might thus serve as target of peptidyl prolyl cis/trans isomerases (PPIases). We have designed cyclic hexapeptides containing two proline residues that predominantly adopt the cis conformation in aqueous solution. NMR data and MD calculations indicated that the cyclic peptide sequences c‐(‐D Xaa‐Ser‐Pro‐D Xaa‐Lys‐Pro‐) result in highly symmetric backbone structures when both prolines are in the cis conformation and the D ‐amino acids are either alanine or phenylalanine residues. Replacement of the serine residue either by phosphoserine or by tyrosine compromises this symmetry, but further increases the cis conformation content of both prolines. As a result, we obtained a cyclic hexapeptide that exists almost exclusively as the cis‐Pro/cis‐Pro conformer but shows no cis/trans interconversion even in the presence of the PPIase Pin1, apparently due to an energetically quite favorable but highly restricted conformational space.     

Evaluierung und Optimierung einer doppelschaligen Fassade mit Hilfe von Simulationen

Bei großflächig verglasten, mehrgeschossigen Bürogebäuden liegen doppelschalige, hinterlüftete Glasfassaden nach wie vor im gestalterischen Trend. Die Konstruktionsdetails der Fassade haben einen erheblichen Einfluss auf die sommerliche Überhitzung der Luft im Fassadenzwischenraum (FZR), in dem auch der Sonnenschutz platziert ist. Es empfiehlt sich daher, die Details einer doppelschaligen Fassade im Hinblick auf die sommerlichen Temperaturverhältnisse zu optimieren. Die üblichen Methoden einer standardmäßigen bauphysikalischen Planung sind für eine derartige Optimierung nur sehr bedingt verwendbar. Im vorliegenden Beitrag wird anhand des Projektes Neues K & H Bank‐Gebäude in Budapest exemplarisch aufgezeigt, wie mit Hilfe von moderner Simulationstechnik die Ausbildung einer doppelschaligen Fassade evaluiert und anschließend optimiert werden kann. Evaluation and optimization of a double skin façade with the help of computational simulations. Natural ventilated double skin façades still prove to be trendy design choices for multi‐story office buildings with large glazed surfaces. The construction design details of these façades have a significant impact on the summer overheating of the air in the façade cavity, in which the shading is positioned also. Therefore it is recommended to investigate and optimize the parameters of the double skin façade concerning the summer temperature conditions. The usual methods of standard building physical planning have limited application possibilities for optimizing these kinds of systems. Therefore in the following article through the example of the K°&°H Bank, Budapest, we are going to explain how the modern simulation techniques can support the constructional design of double skin façades first by evaluation, then subsequently, by optimization.     

Numerical Modeling of Turbulent Melt Flow in a Continuous Casting Mold Affected by an Electromagnetic Brake

The current work combines numerical and experimental investigations based on a small-scale mockup using the eutectic alloy GaInSn.The jet flow discharging from the submerged entry nozzle was exposed perpendicularly to a DC magnetic field across the entire wide face of the mold.Numerical calculations were performed by using the commercial package CFX with an implemented RANS-SST turbulence model.The anisotropic properties of the MHD turbulence were taken into account by specific modifications of the turbulence model.The comparison between our numerical calculations and the experimental results shows a very well agreement.In particular,the modified RANS-SST turbulence model is capable to reconstruct the peculiar phenomenon of the excitation of non-steady,non-isotropic large-scale flow perturbations caused by the application of the DC magnetic field.Another important finding of our study is the feature that the electrical boundary conditions,namely the wall conductivity ratio,have a great impact on the mold flow subjected to an external magnetic field.