@article{BassamHeschelerTemizArtmannetal.2012, author = {Bassam, Rasha and Hescheler, J{\"u}rgen and Temiz Artmann, Ayseg{\"u}l and Artmann, Gerhard and Digel, Ilya}, title = {Effects of spermine NONOate and ATP on the thermal stability of hemoglobin}, series = {BMC Biophysics}, volume = {5}, journal = {BMC Biophysics}, publisher = {BioMed Central}, address = {London}, issn = {2046-1682}, doi = {10.1186/2046-1682-5-16}, pages = {Art. 16}, year = {2012}, abstract = {Background Minor changes in protein structure induced by small organic and inorganic molecules can result in significant metabolic effects. The effects can be even more profound if the molecular players are chemically active and present in the cell in considerable amounts. The aim of our study was to investigate effects of a nitric oxide donor (spermine NONOate), ATP and sodium/potassium environment on the dynamics of thermal unfolding of human hemoglobin (Hb). The effect of these molecules was examined by means of circular dichroism spectrometry (CD) in the temperature range between 25°C and 70°C. The alpha-helical content of buffered hemoglobin samples (0.1 mg/ml) was estimated via ellipticity change measurements at a heating rate of 1°C/min. Results Major results were: 1) spermine NONOate persistently decreased the hemoglobin unfolding temperature T u irrespectively of the Na + /K + environment, 2) ATP instead increased the unfolding temperature by 3°C in both sodium-based and potassium-based buffers and 3) mutual effects of ATP and NO were strongly influenced by particular buffer ionic compositions. Moreover, the presence of potassium facilitated a partial unfolding of alpha-helical structures even at room temperature. Conclusion The obtained data might shed more light on molecular mechanisms and biophysics involved in the regulation of protein activity by small solutes in the cell.}, language = {en} } @article{GutheilBergGrotendorst2012, author = {Gutheil, Inge and Berg, Tommy and Grotendorst, Johannes}, title = {Performance Analysis of Parallel Eigensolvers of two Libraries on BlueGene/P}, series = {Journal of Mathematics and Systems Science}, volume = {2}, journal = {Journal of Mathematics and Systems Science}, number = {4}, publisher = {David Publishing}, address = {Libertyville}, issn = {2159-5291}, doi = {10.17265/2159-5291/2012.04.003}, pages = {231 -- 236}, year = {2012}, abstract = {Many applications in computational science and engineering require the computation of eigenvalues and vectors of dense symmetric or Hermitian matrices. For example, in DFT (density functional theory) calculations on modern supercomputers 10\% to 30\% of the eigenvalues and eigenvectors of huge dense matrices have to be calculated. Therefore, performance and parallel scaling of the used eigensolvers is of upmost interest. In this article different routines of the linear algebra packages ScaLAPACK and Elemental for parallel solution of the symmetric eigenvalue problem are compared concerning their performance on the BlueGene/P supercomputer. Parameters for performance optimization are adjusted for the different data distribution methods used in the two libraries. It is found that for all test cases the new library Elemental which uses a two-dimensional element by element distribution of the matrices to the processors shows better performance than the old ScaLAPACK library which uses a block-cyclic distribution.}, language = {en} } @article{Grotendorst2012, author = {Grotendorst, Johannes}, title = {Supercomputer programmieren - ein besonderes Studienangebot in J{\"u}lich}, series = {Junge Wissenschaft. 27 (2012), H. 94}, journal = {Junge Wissenschaft. 27 (2012), H. 94}, publisher = {-}, isbn = {0179-8529}, pages = {12 -- 14}, year = {2012}, language = {de} } @article{Grotendorst2012, author = {Grotendorst, Johannes}, title = {IAS Winter School: Hierarchical Methods for Dynamics in Complex Molecular Systems}, series = {Innovatives Supercomputing in Deutschland : inSiDE. 10 (2012), H. 1}, journal = {Innovatives Supercomputing in Deutschland : inSiDE. 10 (2012), H. 1}, publisher = {-}, pages = {104}, year = {2012}, language = {en} } @book{Grotendorst2012, author = {Grotendorst, Johannes}, title = {Hierarchical methods for dynamics in complex molecular systems : IAS Winter School, 5 - 9 March 2012, Forschungszentrum J{\"u}lich GmbH ; lecture notes / ed. by Johannes Grotendorst, Godehard Sutmann, Gerhard Gompper, Dominik Marx}, publisher = {Forschungszentrum J{\"u}lich}, address = {J{\"u}lich}, isbn = {978-3-89336-768-9}, pages = {VI, 540 S. zahlr. Ill. u. graph. Darst.}, year = {2012}, language = {en} } @incollection{DigelMansurovBiisenbaevetal.2012, author = {Digel, Ilya and Mansurov, Zulkhair and Biisenbaev, Makhmut and Savitskaya, Irina and Kistaubaeva, Aida and Akimbekov, Nuraly and Zhubanova, Azhar}, title = {Heterogeneous Composites on the Basis of Microbial Cells and Nanostructured Carbonized Sorbents}, series = {Composites and Their Applications}, booktitle = {Composites and Their Applications}, editor = {Hu, Ning}, publisher = {Intech}, address = {London}, isbn = {978-953-51-0706-4}, doi = {10.5772/47796}, pages = {249 -- 272}, year = {2012}, abstract = {The fact that microorganisms prefer to grow on liquid/solid phase surfaces rather than in the surrounding aqueous phase was noticed long time ago [1]. Virtually any surface - animal, mineral, or vegetable - is a subject for microbial colonization and subsequent biofilm formation. It would be adequate to name just a few notorious examples on microbial colonization of contact lenses, ship hulls, petroleum pipelines, rocks in streams and all kinds of biomedical implants. The propensity of microorganisms to become surface-bound is so profound and ubiquitous that it vindicates the advantages for attached forms over their free-ranging counterparts [2]. Indeed, from ecological and evolutionary standpoints, for many microorganisms the surface-bound state means dwelling in nutritionally favorable, non-hostile environments [3]. Therefore, in most of natural and artificial ecosystems surface-associated microorganisms vastly outnumber organisms in suspension and often organize into complex communities with features that differ dramatically from those of free cells [4].}, language = {en} } @article{MuribTranCeunincketal.2012, author = {Murib, Mohammed S. and Tran, Anh Quang and Ceuninck, Ward de and Sch{\"o}ning, Michael Josef and Nesladek, Milos and Serpeng{\"u}zel, Ali and Wagner, Patrick}, title = {Analysis of an optical biosensor based on elastic light scattering from diamond-, glass-, and sapphire microspheres}, series = {Physica Status Solidi A}, volume = {209}, journal = {Physica Status Solidi A}, number = {9}, publisher = {Wiley-VCH}, address = {Weinheim}, issn = {1862-6319}, doi = {10.1002/pssa.201100795}, pages = {1804 -- 1810}, year = {2012}, abstract = {Deoxyribonucleic acid (DNA) and protein recognition are now standard tools in biology. In addition, the special optical properties of microsphere resonators expressed by the high quality factor (Q-factor) of whispering gallery modes (WGMs) or morphology dependent resonances (MDRs) have attracted the attention of the biophotonic community. Microsphere-based biosensors are considered as powerful candidates to achieve label-free recognition of single molecules due to the high sensitivity of their WGMs. When the microsphere surface is modified with biomolecules, the effective refractive index and the effective size of the microsphere change resulting in a resonant wavelength shift. The transverse electric (TE) and the transverse magnetic (TM) elastic light scattering intensity of electromagnetic waves at 600 and 1400 nm are numerically calculated for DNA and unspecific binding of proteins to the microsphere surface. The effect of changing the optical properties was studied for diamond (refractive index 2.34), glass (refractive index 1.50), and sapphire (refractive index 1.75) microspheres with a 50 µm radius. The mode spacing, the linewidth of WGMs, and the shift of resonant wavelength due to the change in radius and refractive index, were analyzed by numerical simulations. Preliminary results of unspecific binding of biomolecules are presented. The calculated shift in WGMs can be used for biomolecules detection.}, language = {en} } @article{IkenKirsanovLeginetal.2012, author = {Iken, Heiko and Kirsanov, D. and Legin, A. and Sch{\"o}ning, Michael Josef}, title = {Novel Thin-Film Polymeric Materials for the Detection of Heavy Metals}, series = {Procedia Engineering}, journal = {Procedia Engineering}, number = {47}, publisher = {Elsevier}, address = {Amsterdam}, issn = {1877-7058}, doi = {10.1016/j.proeng.2012.09.148}, pages = {322 -- 325}, year = {2012}, abstract = {A variety of transition metals, e.g., copper, zinc, cadmium, lead, etc. are widely used in industry as components for wires, coatings, alloys, batteries, paints and so on. The inevitable presence of transition metals in industrial processes implies the ambition of developing a proper analytical technique for their adequate monitoring. Most of these elements, especially lead and cadmium, are acutely toxic for biological organisms. Quantitative determination of these metals at low activity levels in different environmental and industrial samples is therefore a vital task. A promising approach to achieve an at-side or on-line monitoring on a miniaturized and cost efficient way is the combination of a common potentiometric sensor array with heavy metal-sensitive thin-film materials, like chalcogenide glasses and polymeric materials, respectively.}, language = {en} } @article{MiyamotoIchimuraWagneretal.2012, author = {Miyamoto, K. and Ichimura, H. and Wagner, Torsten and Yoshinobu, T. and Sch{\"o}ning, Michael Josef}, title = {Chemical Imaging of ion Diffusion in a Microfluidic Channel}, series = {Procedia Engineering}, journal = {Procedia Engineering}, number = {47}, publisher = {Elsevier}, address = {Amsterdam}, issn = {1877-7058}, doi = {10.1016/j.proeng.2012.09.289}, pages = {886 -- 889}, year = {2012}, abstract = {The chemical imaging sensor is a chemical sensor which is capable of visualizing the spatial distribution of chemical species in sample solution. In this study, a novel measurement system based on the chemical imaging sensor was developed to observe the inside of a Y-shaped microfluidic channel while injecting two sample solutions from two branches. From the collected chemical images, it was clearly observed that the injected solutions formed laminar flows in the microfluidic channel. In addition, ion diffusion across the laminar flows was observed. This label-free method can acquire quantitative data of ion distribution and diffusion in microfluidic devices, which can be used to determine the diffusion coefficients, and therefore, the molecular weights of chemical species in the sample solution.}, language = {en} } @article{WagnerShigiaharaMiyamotoetal.2012, author = {Wagner, Torsten and Shigiahara, N. and Miyamoto, K. and Suzurikawa, J. and Finger, F. and Sch{\"o}ning, Michael Josef and Yoshinobu, T.}, title = {Light-addressable Potentiometric Sensors and Light-addressable Electrodes as a Combined Sensor-and-manipulator Microsystem with High Flexibility}, series = {Procedia Engineering}, journal = {Procedia Engineering}, number = {47}, publisher = {Elsevier}, address = {Amsterdam}, issn = {1877-7058}, doi = {10.1016/j.proeng.2012.09.290}, pages = {890 -- 893}, year = {2012}, abstract = {This work describes the novel combination of the light-addressable electrode (LAE) and the light-addressable potentiometric sensor (LAPS) into a microsystem set-up. Both the LAE as well as the LAPS shares the principle of addressing the active spot by means of a light beam. This enables both systems to manipulate resp. to detect an analyte with a high spatial resolution. Hence, combining both principles into a single set-up enables the active stimulation e.g., by means of electrolysis and a simultaneous observation e.g., the response of an entrapped biological cell by detection of extracellular pH changes. The work will describe the principles of both technologies and the necessary steps to integrate them into a single set-up. Furthermore, examples of application and operation of such systems will be presented.}, language = {en} }