@article{BeyeFoehlisch2011, author = {Beye, Martin and F{\"o}hlisch, Alexander}, title = {A soft X-ray approach to electron-phonon interactions beyond the Born-Oppenheimer approximation}, series = {Journal of electron spectroscopy and related phenomena : the international journal on theoretical and experimental aspects of electron spectroscopy}, volume = {184}, journal = {Journal of electron spectroscopy and related phenomena : the international journal on theoretical and experimental aspects of electron spectroscopy}, number = {3-6}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0368-2048}, doi = {10.1016/j.elspec.2010.12.032}, pages = {313 -- 317}, year = {2011}, abstract = {With modern soft X-ray methods, the whole field of electron-phonon interactions becomes accessible directly in the ultrafast time domain with ultrashort pulsed X-ray sources, as well as in the energy domain through modern highly resolving spectrometers. The well-known core-hole clock approach plays an intermediate role, resolving energetic and temporal features at the same time. In this perspective paper, we review several experiments to illustrate the modern advances in the selective study of electron-phonon interactions as fundamentally determining ingredients for materials properties. We present the different complementary approaches that can be taken with soft X-ray methods to conquer this field beyond the Born-Oppenheimer approximation.}, language = {en} } @misc{JohnsonLenhard2011, author = {Johnson, Kim L. and Lenhard, Michael}, title = {Genetic control of plant organ growth}, series = {New phytologist : international journal of plant science}, volume = {191}, journal = {New phytologist : international journal of plant science}, number = {2}, publisher = {Wiley-Blackwell}, address = {Malden}, issn = {0028-646X}, doi = {10.1111/j.1469-8137.2011.03737.x}, pages = {319 -- 333}, year = {2011}, abstract = {The growth of plant organs is under genetic control. Work in model species has identified a considerable number of genes that regulate different aspects of organ growth. This has led to an increasingly detailed knowledge about how the basic cellular processes underlying organ growth are controlled, and which factors determine when proliferation gives way to expansion, with this transition emerging as a critical decision point during primordium growth. Progress has been made in elucidating the genetic basis of allometric growth and the role of tissue polarity in shaping organs. We are also beginning to understand how the mechanisms that determine organ identity influence local growth behaviour to generate organs with characteristic sizes and shapes. Lastly, growth needs to be coordinated at several levels, for example between different cell layers and different regions within one organ, and the genetic basis for such coordination is being elucidated. However, despite these impressive advances, a number of basic questions are still not fully answered, for example, whether and how a growing primordium keeps track of its size. Answering these questions will likely depend on including additional approaches that are gaining in power and popularity, such as combined live imaging and modelling.}, language = {en} } @article{NavirianHerzogGoldshteynetal.2011, author = {Navirian, Hengameh A. and Herzog, Marc and Goldshteyn, J. and Leitenberger, Wolfram and Vrejoiu, Ionella and Khakhulin, D. and Wulff, M. and Shayduk, Roman and Gaal, P. and Bargheer, Matias}, title = {Shortening x-ray pulses for pump-probe experiments at synchrotrons}, series = {Journal of applied physics}, volume = {109}, journal = {Journal of applied physics}, number = {12}, publisher = {American Institute of Physics}, address = {Melville}, issn = {0021-8979}, doi = {10.1063/1.3601057}, pages = {3}, year = {2011}, abstract = {We implemented an experimental scheme for ultrafast x-ray diffraction at storage rings based on a laser-driven Bragg-switch that shortens the x-ray pulses emitted from an undulator. The increased time-resolution is demonstrated by observing changes of intensity, position and width of the diffraction peaks of a La(0.7)Sr(0.3)MnO(3)/SrTiO(3) superlattice sample after optical excitation, i.e., by quantitatively measuring the propagation of an expansion wave through the sample. These experimental transients with timescales of 35 to 60 ps evidence a reduction of the x-ray pulse duration by a factor of two.}, language = {en} } @article{SicardStaceyHermannetal.2011, author = {Sicard, Adrien and Stacey, Nicola and Hermann, Katrin and Dessoly, Jimmy and Neuffer, Barbara and B{\"a}urle, Isabel and Lenhard, Michael}, title = {Genetics, evolution, and adaptive significance of the selfing syndrome in the genus Capsella}, series = {The plant cell}, volume = {23}, journal = {The plant cell}, number = {9}, publisher = {American Society of Plant Physiologists}, address = {Rockville}, issn = {1040-4651}, doi = {10.1105/tpc.111.088237}, pages = {3156 -- 3171}, year = {2011}, abstract = {The change from outbreeding to selfing is one of the most frequent evolutionary transitions in flowering plants. It is often accompanied by characteristic morphological and functional changes to the flowers (the selfing syndrome), including reduced flower size and opening. Little is known about the developmental and genetic basis of the selfing syndrome, as well as its adaptive significance. Here, we address these issues using the two closely related species Capsella grandiflora (the ancestral outbreeder) and red shepherd's purse (Capsella rubella, the derived selfer). In C. rubella, petal size has been decreased by shortening the period of proliferative growth. Using interspecific recombinant inbred lines, we show that differences in petal size and flower opening between the two species each have a complex genetic basis involving allelic differences at multiple loci. An intraspecific cross within C. rubella suggests that flower size and opening have been decreased in the C. rubella lineage before its extensive geographical spread. Lastly, by generating plants that likely resemble the earliest ancestors of the C. rubella lineage, we provide evidence that evolution of the selfing syndrome was at least partly driven by selection for efficient self-pollination. Thus, our studies pave the way for a molecular dissection of selfing-syndrome evolution.}, language = {en} } @article{KuhnOhrnbergerDahm2011, author = {Kuhn, Daniela and Ohrnberger, Matthias and Dahm, Torsten}, title = {Imaging a shallow salt diapir using ambient seismic vibrations beneath the densely built-up city area of Hamburg, Northern Germany}, series = {Journal of seismology}, volume = {15}, journal = {Journal of seismology}, number = {3}, publisher = {Springer}, address = {Dordrecht}, issn = {1383-4649}, doi = {10.1007/s10950-011-9234-y}, pages = {507 -- 531}, year = {2011}, abstract = {Salt diapirs are common features of sedimentary basins. If close to the surface, they can bear a significant hazard due to possible dissolution sinkholes, karst formation and collapse dolines or their influence on ground water chemistry. We investigate the potential of ambient vibration techniques to map the 3-D roof morphology of shallow salt diapirs. Horizontal-to-vertical (H/V) spectral peaks are derived at more than 900 positions above a shallow diapir beneath the city area of Hamburg, Germany, and are used to infer the depth of the first strong impedance contrast. In addition, 15 small-scale array measurements are conducted at different positions in order to compute frequency-dependent phase velocities of Rayleigh waves between 0.5 and 25 Hz. The dispersion curves are inverted together with the H/V peak frequency to obtain shear-wave velocity profiles. Additionally, we compare the morphology derived from H/V and array measurements to borehole lithology and a gravity-based 3-D model of the salt diapir. Both methods give consistent results in agreement with major features indicated by the independent data. An important result is that H/V and array measurements are better suited to identify weathered gypsum caprocks or gypsum floaters, while gravity-derived models better sample the interface between sediments and homogeneous salt. We further investigate qualitatively the influence of the 3-D subsurface topography of the salt diapir on the validity of local 1-D inversion results from ambient vibration dispersion curve inversion.}, language = {en} } @article{HassReich2011, author = {Hass, Roland and Reich, Oliver}, title = {Photon density wave spectroscopy for dilution-free sizing of highly concentrated nanoparticles during starved-feed polymerization}, series = {ChemPhysChem : a European journal of chemical physics and physical chemistry}, volume = {12}, journal = {ChemPhysChem : a European journal of chemical physics and physical chemistry}, number = {14}, publisher = {Wiley-Blackwell}, address = {Malden}, issn = {1439-4235}, doi = {10.1002/cphc.201100323}, pages = {2572 -- 2575}, year = {2011}, language = {en} } @article{StojanovicMarkovicKleinpeteretal.2011, author = {Stojanovic, Milovan and Markovic, Rade and Kleinpeter, Erich and Baranac-Stojanovic, Marija}, title = {Endo-Mode cyclizations of vinylogous N-acyliminium ions as a route to the synthesis of condensed thiazolidines}, series = {Tetrahedron}, volume = {67}, journal = {Tetrahedron}, number = {49}, publisher = {Elsevier}, address = {Oxford}, issn = {0040-4020}, doi = {10.1016/j.tet.2011.10.011}, pages = {9541 -- 9554}, year = {2011}, abstract = {endo-Mode cyclizations of vinylogous N-acyliminium ions incorporating heteroatom-based nucleophiles have been examined as a route to the synthesis of condensed thiazolidines. The scope of these reactions and stereochemical outcome are discussed and explained using quantum chemical calculations.}, language = {en} } @article{KleinpeterPihlajaSinkkonenetal.2011, author = {Kleinpeter, Erich and Pihlaja, Kalevi and Sinkkonen, Jari and St{\´a}jer, Gez{\´a} and Koch, Andreas}, title = {1-Oxo-1,3-dithiolanes{\`u}synthesis and stereochemistry}, issn = {0749-1581}, year = {2011}, abstract = {1-Oxo-1,3-dithiolane (4) and its cis- andtrans-2-methyl (5,6), -4-methyl (7,8) and -5-methyl (9,10) derivatives were prepared by oxidizing the corresponding 1,3-dithiolanes (1-3) with NaIO4 in water. The oxides were purified and their isomers separated using thin layer chromatography. The structural characterization was carried out with 1H and 13C NMR spectroscopy and molecular modelling. The sulfoxides 4-6 and 8-10 attain two S(1) type envelopes (sometimes slightly distorted) the S=Oax envelope greatly dominating. Cis-4-methyl-1-oxo-1,3-dithiolane is a special case exhibiting both two closely related S=Oax (30 and 27\%) as well as S=Oeq (21 and 22\%) forms [S(1) and C(4) envelopes, respectively]. The relative energies of these conformations, the values of 1H-1H coupling constants and 1H and 13C chemical shifts were estimated by computational methods and they support well the conclusions based on the experimental data.}, language = {en} } @article{KleinpeterMarsatHeydenreichetal.2011, author = {Kleinpeter, Erich and Marsat, Jean-No{\"e}l and Heydenreich, Matthias and von Berlepsch, Hans and Laschewsky, Andr{\´e}}, title = {Self-Assembly into Multicompartment Micelles and Selective Solubilization by Hydrophilic-Lipophilic- Fluorophilic Block Copolymers}, issn = {0024-9297}, year = {2011}, language = {en} } @article{KleinpeterNeuvonenNeuvonenetal.2011, author = {Kleinpeter, Erich and Neuvonen, Kari and Neuvonen, Helmi and Koch, Andreas}, title = {NBO analysis of polar and steric effect using the axial-equatorial equilibrium of cyclohexyl acetates as a probe}, issn = {2210-271X}, year = {2011}, language = {en} } @article{KleinpeterShainyanSuslova2011, author = {Kleinpeter, Erich and Shainyan, Bagrat A. and Suslova, Elena N.}, title = {Conformational analysis of N-phenyl- and N-trifyl-4,4-dimethyl-4-silathiane 1-sulfimides}, issn = {0894-3230}, year = {2011}, language = {en} } @article{KleinpeterShainyanSuslova2011, author = {Kleinpeter, Erich and Shainyan, Bagrat A. and Suslova, Elena N.}, title = {Conformational analysis of 4,4-dimethyl-4-silathiane and its S-oxides}, year = {2011}, language = {en} } @article{KleinpeterKirpichenkoUshakovetal.2011, author = {Kleinpeter, Erich and Kirpichenko, Svetlana V. and Ushakov, Igor A. and Shainyan, Bagrat A.}, title = {Conformational analysis of 3-methyl-3-silathiane and 3-fluoro-3-methyl-3-silathiane}, issn = {0894-3230}, year = {2011}, abstract = {The conformational equilibria of 3-methyl-3-silathiane 5, 3-fluoro-3-methyl-3-silathiane 6 and 1-fluoro-1- methyl-1-silacyclohexane 7 have been studied using low temperature 13C NMR spectroscopy and theoretical calculations. The conformer ratio at 103;K was measured to be about 5ax:5eq;=;15:85, 6ax:6eq;=;50:50 and 7ax:7eq;=;25:75. The equatorial preference of the methyl group in 5 (0.35;kcal;mol;1) is much less than in 3-methylthiane 9 (1.40;kcal;mol;1) but somewhat greater than in 1-methyl-1- silacyclohexane 1 (0.23;kcal;mol;1). Compounds 5-7 have low barriers to ring inversion: 5.65 (ax;;;eq) and 6.0 (eq;;;ax) kcal mol;1 (5), 4.6 (6), 5.1 (Meax;;;Meeq) and 5.4 (Meeq;;;Meax) kcal;mol;1 (7). Steric effects cannot explain the observed conformational preferences, like equal population of the two conformers of 6, or different conformer ratio for 5 and 7. Actually, by employing the NBO analysis, in particular, considering the second order perturbation energies, vicinal stereoelectronic interactions between the Si-X and adjacent C-H, C-S, and C-C bonds proved responsible.}, language = {en} } @article{KleinpeterKoch2011, author = {Kleinpeter, Erich and Koch, Andreas}, title = {The anisotropic effect of functional groups in 1H NMR spectra is the molecular response property of spatial NICS-the frozen conformational equilibria of 9-arylfluorenes}, issn = {0040-4020}, year = {2011}, abstract = {Rotation about the single bond adjoining the aryl and fluorene moieties in 9-arylfluorenes can be frozen out on the NMR timescale if methyl groups are located at either one or both of the ortho positions of the aryl substituent. In the ground-state of these rotamers, the planes of the aryl and fluorene moieties are perpendicular to each other and the methyl protons are either shielded or deshielded, respectively, due to the ringe current effect of the fluorene moiety. This anisotropic effect on the 1H chemical shifts of the methyl protons has been quantified on the basis of through- space NMR shieldings (TSNMRS) and subsequently _______ compared with the experimentally observed chemical shift differences _____. In this context, the experimental anisotropic effects of functional groups in the !H NMR have proven to quantitatively be the molecular response property of theoretical spatial nucleus independent chemical shieldings (NICS). Differences between _______ and _____ were, for the first time, also quantified as arising from steric compression.}, language = {en} } @article{KleinpeterLammermannKuehn2011, author = {Kleinpeter, Erich and Lammermann, Anica and K{\"u}hn, Heiner}, title = {Synthesis and NMR spectra of the syn and anti isomers of substituted cyclobutanes-evidence for steric and spatial hyperconjugative interactions}, issn = {0040-4020}, year = {2011}, abstract = {The syn and anti isomers of cis,cis-tricyclo[5.3.0.0(2.6)]dec-3-ene derivatives have been synthesized and their (1)H and (13)C NMR spectra unequivocally analyzed. Both their structures and their (1)H and (13)C NMR chemical shifts were calculated by DFT, the latter two calculations employing the GIAO perturbation method. Additionally, calculated NMR shielding values were partitioned into Lewis and non-Lewis contributions from the bonds and lone pairs involved in the molecules by accompanying NBO and NCS analyses. The differences between the syn and anti isomers were evaluated with respect to steric and spatial hyperconjugation interactions.}, language = {en} } @article{CsuetoertoekiSzatmariKochetal.2011, author = {Cs{\"u}t{\"o}rt{\"o}ki, Ren{\´a}ta and Szatm{\´a}ri, Istv{\´a}n and Koch, Andreas and Heydenreich, Matthias and Kleinpeter, Erich and Fulop, Ferenc}, title = {Synthesis and conformational analysis of new naphth[1,2-e][1,3]oxazino[3,4-c]quinazoline derivatives}, issn = {0040-4020}, year = {2011}, language = {en} } @article{KleinpeterKoch2011, author = {Kleinpeter, Erich and Koch, Andreas}, title = {Chelatoaromaticity-existing: yes or no? An answer given by spatial magnetic properties (through space NMR shieldings-TSNMRS)}, issn = {1463-9076}, year = {2011}, language = {en} } @article{KleinpeterLaemmermannKuehn2011, author = {Kleinpeter, Erich and L{\"a}mmermann, Anica and K{\"u}hn, Heiner}, title = {The anisotropic effect of functional groups in H-1 NMR spectra is the molecular response property of spatial nucleus independent chemical shifts (NICS)-Conformational equilibria of exo/endo tetrahydrodicyclopentadiene derivatives}, year = {2011}, abstract = {The inversion of the flexible five-membered ring in tetrahydrodicyclopentadiene (TH-DCPD) derivatives remains fast on the NMR timescale even at 103 K. Since the intramolecular exchange process could not be sufficiently slowed for spectroscopic evaluation, the conformational equilibrium is thus inaccessible by dynamic NMR. Fortunately, the spatial magnetic properties of the aryl and carbonyl groups attached to the DCPD skeleton can be employed in order to evaluate the conformational state of the system. In this context, the anisotropic effects of the functional groups in the H-1 NMR spectra prove to be the molecular response property of spatial nucleus independent chemical shifts (NICS).}, language = {en} } @article{StojanovicMarkovicKleinpeteretal.2011, author = {Stojanovic, Milovan and Markovic, Rade and Kleinpeter, Erich and Baranac-Stojanovic, Marija}, title = {endo-Mode cyclizations of vinylogous N-acyliminium ions as a route to the synthesis of condensed thiazolidines}, issn = {0040-4020}, year = {2011}, language = {en} } @article{HerzschuhNiBirksetal.2011, author = {Herzschuh, Ulrike and Ni, Jian and Birks, H. John B. and B{\"o}hner, J{\"u}rgen}, title = {Driving forces of mid-Holocene vegetation shifts on the upper Tibetan Plateau, with emphasis on changes in atmospheric CO2 concentrations}, series = {Quaternary science reviews : the international multidisciplinary research and review journal}, volume = {30}, journal = {Quaternary science reviews : the international multidisciplinary research and review journal}, number = {15-16}, publisher = {Elsevier}, address = {Oxford}, issn = {0277-3791}, doi = {10.1016/j.quascirev.2011.03.007}, pages = {1907 -- 1917}, year = {2011}, abstract = {Numerous pollen records across the upper Tibetan Plateau indicate that in the early part of the mid-Holocene, Kobresia-rich high-alpine meadows invaded areas formerly dominated by alpine steppe vegetation rich in Artemisia. We examine climate, land-use, and CO2 concentration changes as potential drivers for this marked vegetation change. The climatic implications of these vegetational shifts are explored by applying a newly developed pollen-based moisture-balance transfer-function to fossil pollen spectra from Koucha Lake on the north-eastern Tibetan Plateau (34.0 degrees N; 97.2 degrees E; 4540 m a.s.l.) and Xuguo Lake on the central Tibetan Plateau (31.97 degrees N; 90.3 degrees E; 4595 m a.s.l.), both located in the meadow-steppe transition zone. Reconstructed moisture-balances were markedly reduced (by similar to 150-180 mm) during the early mid-Holocene compared to the late-Holocene. These findings contradict most other records from the Indian monsoonal realm and also most non-pollen records from the Tibetan Plateau that indicate a rather wet early- and mid-Holocene. The extent and timing of anthropogenic land-use involving grazing by large herbivores on the upper Tibetan Plateau and its possible impacts on high-alpine vegetation are still mostly unknown due to the lack of relevant archaeological evidence. Arguments against a mainly anthropogenic origin of Kobresia high-alpine meadows are the discovery of the widespread expansion of obviously 'natural' Kobresia meadows on the south-eastern Tibetan Plateau during the Lateglacial period indicating the natural origin of this vegetation type and the lack of any concurrence between modern human-driven vegetation shifts and the mid-Holocene compositional changes. Vegetation types are known to respond to atmospheric CO2 concentration changes, at least on glacial-interglacial scales. This assumption is confirmed by our sensitivity study where we model Tibetan vegetation at different CO2 concentrations of 375 (present-day), 260 (early Holocene), and 650 ppm (future scenario) using the BIOME4 global vegetation model. Previous experimental studies confirm that vegetation growing on dry and high sites is particularly sensitive to CO2 changes. Here we propose that the replacement of drought-resistant alpine steppes (that are well adapted to low CO2 concentrations) by mesic Kobresia meadows can, at least, be partly interpreted as a response to the increase of CO2 concentration since 7000 years ago due to fertilization and water-saving effects. Our hypothesis is corroborated by former CO2 fertilization experiments performed on various dry grasslands and by the strong recent expansion of high-alpine meadows documented by remote sensing studies in response to recent CO2 increases.}, language = {en} } @article{BagnichUngerJaiseretal.2011, author = {Bagnich, Sergey A. and Unger, Th. and Jaiser, Frank and Neher, Dieter and Thesen, M. W. and Kr{\"u}ger, H.}, title = {Efficient green electrophosphorescence based on ambipolar nonconjugated polymers evaluation of transport and emission properties}, series = {Journal of applied physics}, volume = {110}, journal = {Journal of applied physics}, number = {3}, publisher = {American Institute of Physics}, address = {Melville}, issn = {0021-8979}, doi = {10.1063/1.3618681}, pages = {9}, year = {2011}, abstract = {New materials for polymer organic light-emitting diodes based on a polymer matrix doped with phosphorescent dyes are presented. The matrix system is based on a polystyrene backbone bearing either electron or hole transporting units at the 4-position of each repeat unit. Random copolymers and polymer blend systems of the homopolymers are prepared, both with 62 wt.\% electron transporting and 38 wt.\% hole transporting moieties. Adding a green electrophosphorescent dye to the polymer matrix leads to efficient electroluminescence with a maximum current efficiency of 35 cd/A and a maximum external quantum efficiency of up to 10\%. The mobilities of electrons and holes in the dye-doped copolymer, as measured by transient electroluminescence, are around 5 x 10(-5) and 5 x 10(-6) cm(2)/Vs, respectively, while the blend of the two homopolymers exhibits slightly lower mobilities of both types of carriers. Despite the pronounced imbalance of charge transport, the device performance is almost entirely limited by the phosphorescence efficiency of the dye, implying balanced flow of holes and electrons into the active region. Also, devices made with either the copolymer or the blend yielded very similar device efficiencies, despite the noticeable difference in electron and hole mobility. It is proposed that electrons are efficiently blocked at the interlayer and that the so-formed space charge assists the balanced injection of holes.}, language = {en} } @article{ShaydukNavirianLeitenbergeretal.2011, author = {Shayduk, Roman and Navirian, Hengameh and Leitenberger, Wolfram and Goldshteyn, Jevgenij and Vrejoiu, Ionela and Weinelt, Martin and Gaal, Peter and Herzog, Marc and von Korff Schmising, Clemens and Bargheer, Matias}, title = {Nanoscale heat transport studied by high-resolution time-resolved x-ray diffraction}, series = {New journal of physics : the open-access journal for physics}, volume = {13}, journal = {New journal of physics : the open-access journal for physics}, number = {11}, publisher = {IOP Publ. Ltd.}, address = {Bristol}, issn = {1367-2630}, doi = {10.1088/1367-2630/13/9/093032}, pages = {11}, year = {2011}, abstract = {We report on synchrotron-based high-repetition rate ultrafast x-ray diffraction (UXRD) experiments monitoring the transport of heat from an epitaxial La(0.7)Sr(0.3)MnO(3)/SrTiO(3) superlattice (SL) into the substrate on timescales from 100 ps to 4 mu s. Transient thermal lattice expansion was determined with an accuracy of 10(-7), corresponding to a sensitivity to temperature changes down to 0.01 K. We follow the heat flow within the SL and into the substrate after the impulsive laser heating leads to a small temperature rise of Delta T = 6 K. The transient lattice temperature can be simulated very well using the bulk heat conductivities. This contradicts the interpretation of previous UXRD measurements, which predicted a long-lasting expansion of SrRuO(3) for more than 200 ps. The disagreement could be resolved by assuming that the heat conductivity changes in the first hundred picoseconds.}, language = {en} } @article{HundertmarkDimovaLengefeldetal.2011, author = {Hundertmark, Michaela and Dimova, Rumiana and Lengefeld, Jan and Seckler, Robert and Hincha, Dirk K.}, title = {The intrinsically disordered late embryogenesis abundant protein LEA18 from Arabidopsis thaliana modulates membrane stability through binding and folding.}, issn = {0006-3002}, year = {2011}, abstract = {Intrinsically disordered proteins (IDPs) constitute a substantial part of cellular proteomes. Late embryogenesis abundant (LEA) proteins are mostly predicted to be IDPs associated with dehydration tolerance in many plant, animal and bacterial species. Their functions, however, are largely unexplored and also their structure and interactions with potential target molecules have only recently been experimentally investigated in a small number of proteins. Here, we report on the structure and interactions with membranes of the Pfam LEA_1 protein LEA18 from the higher plant Arabidopsis thaliana. This functionally uncharacterized positively charged protein specifically aggregated and destabilized negatively charged liposomes. Isothermal titration calorimetry showed binding of the protein to both charged and uncharged membranes. LEA18 alone was largely unstructured in solution. While uncharged membranes had no influence on the secondary structure of LEA18, the protein partially folded into ;-sheet structure in the presence of negatively charged liposomes. These data suggest that LEA18 does not function as a membrane stabilizing protein, as suggested for other LEA proteins. Instead, a possible function of LEA18 could be the composition-dependent modulation of membrane stability, e.g., during signaling or vesicle-mediated transport. Research Highlights}, language = {en} } @article{JeltschMoloneySchwageretal.2011, author = {Jeltsch, Florian and Moloney, Kirk A. and Schwager, Monika and K{\"o}rner, Katrin and Blaum, Niels}, title = {Consequences of correlations between habitat modifications and negative impact of climate change for regional species survival}, series = {Agriculture, ecosystems \& environment : an international journal for scientific research on the relationship of agriculture and food production to the biosphere}, volume = {145}, journal = {Agriculture, ecosystems \& environment : an international journal for scientific research on the relationship of agriculture and food production to the biosphere}, number = {1}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0167-8809}, doi = {10.1016/j.agee.2010.12.019}, pages = {49 -- 58}, year = {2011}, abstract = {While several empirical and theoretical studies have clearly shown the negative effects of climate or landscape changes on population and species survival only few of them addressed combined and correlated consequences of these key environmental drivers. This also includes positive landscape changes such as active habitat management and restoration to buffer the negative effects of deteriorating climatic conditions. In this study, we apply a conceptual spatial modelling approach based on functional types to explore the effects of both positive and negative correlations between changes in habitat and climate conditions on the survival of spatially structured populations. We test the effect of different climate and landscape change scenarios on four different functional types that represent a broad spectrum of species characterised by their landscape level carrying capacity, the local population turnover rates at the patch level (K-strategies vs. r-strategies) and dispersal characterstics. As expected, simulation results show that correlated landscape and climatic changes can accelerate (in case of habitat loss or degradation) or slow down (in case of habitat gain or improvement) regional species extinction. However, the strength of the combined changes depends on local turnover at the patch level, the overall landscape capacity of the species, and its specific dispersal characteristics. Under all scenarios of correlated changes in habitat and climate conditions we found the highest sensitivity for functional types representing species with a low landscape capacity but a high population growth rate and a strong density regulation causing a high turnover at the local patch level. The relative importance of habitat loss or habitat degradation, in combination with climate deterioration, differed among the functional types. However, an increase in regional capacity revealed a similar response pattern: For all types, habitat improvement led to higher survival times than habitat gain, i.e. the establishment of new habitat patches. This suggests that improving local habitat quality at a regional scale is a more promising conservation strategy under climate change than implementing new habitat patches. This conceptual modelling study provides a general framework to better understand and support the management of populations prone to complex environmental changes.}, language = {en} } @misc{BlaumMosnerSchwageretal.2011, author = {Blaum, Niels and Mosner, Eva and Schwager, Monika and Jeltsch, Florian}, title = {How functional is functional?Ecological groupings in terrestrial animal ecology - towards an animal functional type approach}, series = {Biodiversity and conservation}, volume = {20}, journal = {Biodiversity and conservation}, number = {11}, publisher = {Springer}, address = {Dordrecht}, issn = {0960-3115}, doi = {10.1007/s10531-011-9995-1}, pages = {2333 -- 2345}, year = {2011}, abstract = {Understanding mechanisms to predict changes in plant and animal communities is a key challenge in ecology. The need to transfer knowledge gained from single species to a more generalized approach has led to the development of categorization systems where species' similarities in life strategies and traits are classified into ecological groups (EGs) like functional groups/types or guilds. While approaches in plant ecology undergo a steady improvement and refinement of methodologies, progression in animal ecology is lagging behind. With this review, we aim to initiate a further development of functional classification systems in animal ecology, comparable to recent developments in plant ecology. We here (i) give an overview of terms and definitions of EGs in animal ecology, (ii) discuss existing classification systems, methods and application areas of EGs (focusing on terrestrial vertebrates), and (iii) provide a "roadmap towards an animal functional type approach" for improving the application of EGs and classifications in animal ecology. We found that an animal functional type approach requires: (i) the identification of core traits describing species' dependency on their habitat and life history traits, (ii) an optimization of trait selection by clustering traits into hierarchies, (iii) the assessment of "soft traits" as substitute for hardly measurable traits, e.g. body size for dispersal ability, and (iv) testing of delineated groups for validation including experiments.}, language = {en} } @article{WasiolkaBlaum2011, author = {Wasiolka, Bernd and Blaum, Niels}, title = {Comparing biodiversity between protected savanna and adjacent non-protected farmland in the southern Kalahari}, series = {Journal of arid environments}, volume = {75}, journal = {Journal of arid environments}, number = {9}, publisher = {Elsevier}, address = {London}, issn = {0140-1963}, doi = {10.1016/j.jaridenv.2011.04.011}, pages = {836 -- 841}, year = {2011}, abstract = {In this study we investigated the effect of different land use options (wildlife versus livestock) on species richness of plants and reptiles in the protected Kgalagadi Transfrontier Park (KTP) versus adjacent non-protected farmland within the same savanna habitat type (Aoub dune veld) in the southern Kalahari, South Africa. Our results show that both plant and reptile species richness as well as plant cover and reptile abundance was significantly higher in the protected KTP than in the non-protected farmland. The higher proportion of shrub but lower proportions of perennial grass cover, herb cover, and herb species richness in the farmland can be explained by higher stocking rates and the differences in feeding behaviour between native wild ungulates (e.g. Antidorcas marsupialis, Oryx gazella) and livestock (mainly sheep). The reptile's prey availability and microhabitats (perennial grass tussocks and rodent burrows) for thermoregulation and protection against predators were significantly lower in the farmland. To conclude, our results clearly show that long term effects of different land use options (wildlife in protected KTP versus extensive livestock production in the non-protected farmland) even within the same habitat type have led to significant changes in vegetation composition, availability of microhabitat structures and in the reptile community.}, language = {en} } @article{CsuetoertoekiSzatmariKochetal.2011, author = {Csuetoertoeki, Renata and Szatmari, Istvan and Koch, Andreas and Heydenreich, Matthias and Kleinpeter, Erich and Fueloep, Ferenc}, title = {Synthesis and conformational analysis of new naphth[1,2-e][1,3]oxazino[3,4-c]quinazoline derivatives}, series = {Tetrahedron}, volume = {67}, journal = {Tetrahedron}, number = {44}, publisher = {Elsevier}, address = {Oxford}, issn = {0040-4020}, doi = {10.1016/j.tet.2011.08.074}, pages = {8564 -- 8571}, year = {2011}, abstract = {A new highly functionalized aminonaphthol derivative, 1-(amino(2-aminophenyl)methyl)-2-naphthol (4), was synthesized by the reaction of 2-naphthol, 2-nitrobenzaldehyde and tert-butyl carbamate or benzyl carbamate, followed by reduction and/or removal of the protecting group. The aminonaphthol derivative thus obtained was converted in ring-closure reactions with formaldehyde. benzaldehyde and/or phosgene to the corresponding naphth[1,2-e][1,3]oxazino[3,4-c]quinazoline derivatives. The conformational analysis of some derivatives by NMR spectroscopy and accompanying molecular modelling are also reported.}, language = {en} } @article{KramerKleinpeter2011, author = {Kramer, Markus and Kleinpeter, Erich}, title = {A conformational study of N-acetyl glucosamine derivatives utilizing residual dipolar couplings}, series = {Journal of magnetic resonance}, volume = {212}, journal = {Journal of magnetic resonance}, number = {1}, publisher = {Elsevier}, address = {San Diego}, issn = {1090-7807}, doi = {10.1016/j.jmr.2011.06.029}, pages = {174 -- 185}, year = {2011}, abstract = {The conformational analyses of six non-rigid N-acetyl glucosamine (NAG) derivatives employing residual dipolar couplings (RDCs) and NOEs together with molecular dynamics (MD) simulations are presented. Due to internal dynamics we had to consider different conformer ratios existing in solution. The good quality of the correlation between theoretically and experimentally obtained RDCs show the correctness of the calculated conformers even if the ratios derived from the MD simulations do not exactly meet the experimental data. If possible, the results were compared to former published data and commented.}, language = {en} } @misc{KramerKleinpeter2011, author = {Kramer, Markus and Kleinpeter, Erich}, title = {A conformational study of N-acetyl glucosamine derivatives utilizing residual dipolar couplings (vol 212, pg 174, 2011)}, series = {Journal of magnetic resonance}, volume = {213}, journal = {Journal of magnetic resonance}, number = {1}, publisher = {Elsevier}, address = {San Diego}, issn = {1090-7807}, doi = {10.1016/j.jmr.2011.09.017}, pages = {210 -- 211}, year = {2011}, language = {en} } @article{CarlsohnCasselLinneetal.2011, author = {Carlsohn, Anja and Cassel, Michael and Linne, Karsten and Mayer, Frank}, title = {How much is too much? - a case report of nutritional supplement use of a high-performance athlete}, series = {The British journal of nutrition : an international journal devoted to the science of human and animal nutrition}, volume = {105}, journal = {The British journal of nutrition : an international journal devoted to the science of human and animal nutrition}, number = {12}, publisher = {Cambridge Univ. Press}, address = {Cambridge}, issn = {0007-1145}, doi = {10.1017/S0007114510005556}, pages = {1724 -- 1728}, year = {2011}, abstract = {Although dietary nutrient intake is often adequate, nutritional supplement use is common among elite athletes. However, high-dose supplements or the use of multiple supplements may exceed the recommended daily allowance (RDA) of particular nutrients or even result in a daily intake above tolerable upper limits (UL). The present case report presents nutritional intake data and supplement use of a highly trained male swimmer competing at international level. Habitual energy and micronutrient intake were analysed by 3 d dietary reports. Supplement use and dosage were assessed, and total amount of nutrient supply was calculated. Micronutrient intake was evaluated based on RDA and UL as presented by the European Scientific Committee on Food, and maximum permitted levels in supplements (MPL) are given. The athlete's diet provided adequate micronutrient content well above RDA except for vitamin D. Simultaneous use of ten different supplements was reported, resulting in excess intake above tolerable UL for folate, vitamin E and Zn. Additionally, daily supplement dosage was considerably above MPL for nine micronutrients consumed as artificial products. Risks and possible side effects of exceeding UL by the athlete are discussed. Athletes with high energy intake may be at risk of exceeding UL of particular nutrients if multiple supplements are added. Therefore, dietary counselling of athletes should include assessment of habitual diet and nutritional supplement intake. Educating athletes to balance their diets instead of taking supplements might be prudent to prevent health risks that may occur with long-term excess nutrient intake.}, language = {en} } @article{MarsatHeydenreichKleinpeteretal.2011, author = {Marsat, Jean-Noel and Heydenreich, Matthias and Kleinpeter, Erich and Berlepsch, Hans V. and Boettcher, Christoph and Laschewsky, Andr{\´e}}, title = {Self-Assembly into multicompartment micelles and selective solubilization by Hydrophilic-Lipophilic-Fluorophilic block copolymers}, series = {Macromolecules : a publication of the American Chemical Society}, volume = {44}, journal = {Macromolecules : a publication of the American Chemical Society}, number = {7}, publisher = {American Chemical Society}, address = {Washington}, issn = {0024-9297}, doi = {10.1021/ma200032j}, pages = {2092 -- 2105}, year = {2011}, abstract = {Amphiphilic linear ternary block copolymers (ABC) were synthesized in three consecutive steps by the reversible addition fragmentation chain transfer (RAFT) method. Using oligo(ethylene oxide) monomethyl ether acrylate, benzyl acrylate, and 1H,1H-perfluorobutyl acrylate monomers, the triblock copolymers consist of a hydrophilic (A), a lipophilic (B), and a fluorophilic (C) block. The block sequence of the triphilic copolymers was varied systematically to provide all possible variations: ABC, ACB, and BAC. All blocks have glass transition temperatures below 0 degrees C. Self-assembly into spherical micellar aggregates was observed in aqueous solution, where hydrophobic cores undergo local phase separation into various ultrastructures as shown by cryogenic transmission electron microscopy (cryo-TEM). Selective solubilization of substantial quantities of hydrocarbon and fluorocarbon low molar mass compounds by the lipophilic and fluorophilic block, respectively, is demonstrated.}, language = {en} } @article{PihlajaSinkkonenStajeretal.2011, author = {Pihlaja, Kalevi and Sinkkonen, Jari and Stajer, Geza and Koch, Andreas and Kleinpeter, Erich}, title = {1-Oxo-1,3-dithiolanes - synthesis and stereochemistry}, series = {Magnetic resonance in chemistry}, volume = {49}, journal = {Magnetic resonance in chemistry}, number = {7}, publisher = {Wiley-Blackwell}, address = {Malden}, issn = {0749-1581}, doi = {10.1002/mrc.2764}, pages = {443 -- 449}, year = {2011}, abstract = {1-Oxo-1,3-dithiolane (4) and its cis- and trans-2-methyl (5,6), -4-methyl (7,8) and -5-methyl (9,10) derivatives were prepared by oxidizing the corresponding 1,3-dithiolanes (1-3) with NaIO(4) in water. The oxides were purified and their isomers separated using thin layer chromatography. The structural characterization was carried out with (1)H and (13)C NMR spectroscopy and molecular modelling. The sulfoxides 4-6 and 8-10 attain two S(1) type envelopes (sometimes slightly distorted) the S=O(ax) envelope greatly dominating. Cis-4-methyl-1-oxo-1,3-dithiolane is a special case exhibiting both two closely related S=O(ax) (30 and 27\%) as well as S=O(eq) (21 and 22\%) forms [S(1) and C(4) envelopes, respectively]. The relative energies of these conformations, the values of (1)H-(1)H coupling constants and (1)H and (13)C chemical shifts were estimated by computational methods and they support well the conclusions based on the experimental data.}, language = {en} } @misc{MayerScharhagRosenbergerCarlsohnetal.2011, author = {Mayer, Frank and Scharhag-Rosenberger, Friederike and Carlsohn, Anja and Cassel, Michael and M{\"u}ller, Steffen and Scharhag, J{\"u}rgen}, title = {The intensity and effects of strength training in the elderly}, series = {Deutsches {\"A}rzteblatt international : a weekly online journal of clinical medicine and public health}, volume = {108}, journal = {Deutsches {\"A}rzteblatt international : a weekly online journal of clinical medicine and public health}, number = {21}, publisher = {Dt. {\"A}rzte-Verl.}, address = {Cologne}, issn = {1866-0452}, doi = {10.3238/arztebl.2011.0359}, pages = {359 -- U30}, year = {2011}, abstract = {Background: The elderly need strength training more and more as they grow older to stay mobile for their everyday activities. The goal of training is to reduce the loss of muscle mass and the resulting loss of motor function. The dose-response relationship of training intensity to training effect has not yet been fully elucidated. Methods: PubMed was selectively searched for articles that appeared in the past 5 years about the effects and dose-response relationship of strength training in the elderly. Results: Strength training in the elderly (> 60 years) increases muscle strength by increasing muscle mass, and by improving the recruitment of motor units, and increasing their firing rate. Muscle mass can be increased through training at an intensity corresponding to 60\% to 85\% of the individual maximum voluntary strength. Improving the rate of force development requires training at a higher intensity (above 85\%), in the elderly just as in younger persons. It is now recommended that healthy old people should train 3 or 4 times weekly for the best results; persons with poor performance at the outset can achieve improvement even with less frequent training. Side effects are rare. Conclusion: Progressive strength training in the elderly is efficient, even with higher intensities, to reduce sarcopenia, and to retain motor function.}, language = {en} } @article{KleinpeterKoch2011, author = {Kleinpeter, Erich and Koch, Andreas}, title = {The anisotropic effect of functional groups in H-1 NMR spectra is the molecular response property of spatial NICS-the frozen conformational equilibria of 9-arylfluorenes}, series = {Tetrahedron}, volume = {67}, journal = {Tetrahedron}, number = {32}, publisher = {Elsevier}, address = {Oxford}, issn = {0040-4020}, doi = {10.1016/j.tet.2011.06.005}, pages = {5740 -- 5743}, year = {2011}, abstract = {Rotation about the single bond adjoining the aryl and fluorene moieties in 9-arylfluorenes can be frozen out on the NMR timescale if methyl groups are located at either one or both of the ortho positions of the aryl substituent. In the ground-state of these rotamers, the planes of the aryl and fluorene moieties are perpendicular to each other and the methyl substituents are consequently positioned either above the fluorene moiety or in-plane with it; thus, the methyl protons are either shielded or deshielded, respectively, due to the ring current effect of the fluorene moiety. This anisotropic effect on the H-1 chemical shifts of the methyl protons has been quantified on the basis of through-space NMR shieldings (TSNMRS) and subsequently Delta delta(calcd) compared with the experimentally observed chemical shift differences, Delta delta(exp). In this context, the experimental anisotropic effects of functional groups in the H-1 NMR have proven to quantitatively be the molecular response property of theoretical spatial nucleus independent chemical shieldings (NICS). Differences between Delta delta(calcd) and Delta delta(exp) were, for the first time, also quantified as arising from steric compression.}, language = {en} } @article{ShainyanSuslovaKleinpeter2011, author = {Shainyan, Bagrat A. and Suslova, Elena N. and Kleinpeter, Erich}, title = {Conformational analysis of N-phenyl- and N-trifyl-4,4-dimethyl-4-silathiane 1-sulfimides}, series = {Journal of physical organic chemistry}, volume = {24}, journal = {Journal of physical organic chemistry}, number = {8}, publisher = {Wiley-Blackwell}, address = {Malden}, issn = {0894-3230}, doi = {10.1002/poc.1811}, pages = {698 -- 704}, year = {2011}, abstract = {N-Substituted 4,4-dimethyl-4-silathiane 1-sulfimides Me2Si(sic)S=NSO2R [R- Ph (1), CF3 (2)] were studied experimentally by variable temperature dynamic NMR spectroscopy. Low temperature 13 C NMR spectra of the two compounds revealed the frozen ring inversion process and approximately equal content of the axial and equatorial conformers. Calculations of the 4-silathiane derivatives 1, 2 and the model compound [R Me (3)] as well as their carbon analogs, the similarly N-substituted (sic)S=NSO2R thiane 1-sulfimides [R = Ph (4), CF3 (5), Me (6)] at the DFT/B3LYP/6-311G(d, p) level in the gas phase and in chloroform solution using the PCM model at the same level of theory showed a strong dependence of the relative stability of the conformer on the solvent. The electronegative trifluoromethyl group increases the relative stability of the axial conformer.}, language = {en} } @article{CarlsohnScharhagRosenbergerCasseletal.2011, author = {Carlsohn, Anja and Scharhag-Rosenberger, Friederike and Cassel, Michael and Weber, Josefine and Guzman, Annette de Guzman and Mayer, Frank}, title = {Physical activity levels to estimate the energy requirement of adolescent athletes}, series = {Pediatric exercise science}, volume = {23}, journal = {Pediatric exercise science}, number = {2}, publisher = {Human Kinetics Publ.}, address = {Champaign}, issn = {0899-8493}, pages = {261 -- 269}, year = {2011}, abstract = {Adequate energy intake in adolescent athletes is considered important. Total energy expenditure (TEE) can be calculated from resting energy expenditure (REE) and physical activity level (PAL). However, validated PAL recommendations are available for adult athletes only. Purpose was to comprise physical activity data in adolescent athletes and to establish PAL recommendations for this population. In 64 competitive athletes (15.3 +/- 1.5yr, 20.5 +/- 2.0kg/m(2)) and 14 controls (15.1 +/- 1.1yr, 21 +/- 2.1kg/m(2)) TEE was calculated using 7-day activity protocols validated against doubly-labeled water. REE was estimated by Schofield-HW equation, and PAL was calculated as TEE:REE. Observed PAL in adolescent athletes (1.90 +/- 0.35) did not differ compared with controls (1.84 +/- 0.32, p = .582) and was lower than recommended for adult athletes by the WHO. In conclusion, applicability of PAL values recommended for adult athletes to estimate energy requirements in adolescent athletes must be questioned. Instead, a PAL range of 1.75-2.05 is suggested.}, language = {en} } @article{KleinpeterLaemmermannKuehn2011, author = {Kleinpeter, Erich and Laemmermann, Anica and K{\"u}hn, Heiner}, title = {Synthesis and NMR spectra of the syn and anti isomers of substituted cyclobutanes-evidence for steric and spatial hyperconjugative interactions}, series = {Tetrahedron}, volume = {67}, journal = {Tetrahedron}, number = {14}, publisher = {Elsevier}, address = {Oxford}, issn = {0040-4020}, doi = {10.1016/j.tet.2011.02.012}, pages = {2596 -- 2604}, year = {2011}, abstract = {The syn and anti isomers of cis,cis-tricyclo[5.3.0.0(2.6)]dec-3-ene derivatives have been synthesized and their (1)H and (13)C NMR spectra unequivocally analyzed. Both their structures and their (1)H and (13)C NMR chemical shifts were calculated by DFT, the latter two calculations employing the GIAO perturbation method. Additionally, calculated NMR shielding values were partitioned into Lewis and non-Lewis contributions from the bonds and lone pairs involved in the molecules by accompanying NBO and NCS analyses. The differences between the syn and anti isomers were evaluated with respect to steric and spatial hyperconjugation interactions.}, language = {en} } @article{NeuvonenNeuvonenKochetal.2011, author = {Neuvonen, Kari and Neuvonen, Helmi and Koch, Andreas and Kleinpeter, Erich}, title = {NBO analysis of polar and steric effect using the axial-equatorial equilibrium of cyclohexyl acetates as a probe}, series = {Computational and theoretical chemistry}, volume = {964}, journal = {Computational and theoretical chemistry}, number = {1-3}, publisher = {Elsevier}, address = {Amsterdam}, issn = {2210-271X}, doi = {10.1016/j.comptc.2010.12.033}, pages = {234 -- 242}, year = {2011}, abstract = {The proportion of the axial conformer increases in the ax reversible arrow eq equilibrium of cyclohexyl acetates (RCOOC(6)H(11), R reversible arrow Me, Et, iPr, tBu, CH(2)Cl, CHCl(2), CO(3). CH(2)Br, CHBr(2), CBr(3)) with the increasing size of the acyloxy substitution. The nature of this unexpected steric substituent effect, which is opposite to general stereochemical concepts, was studied by means of ab kiln MO method, accompanied by NBO and isodesmic calculations. NBO parameters seem to be good descriptors for quantitative prediction of the experimental Delta G degrees value of the title conformational equilibrium. The origin and propagation of the substituent effect of the polar substitutions (CH(2)Cl, CHCl(2), CCl(3), CH(2)Br, CHBr(2), CBr(3)) differ, however, from those of the pure alkyl (Me, Et, iPr, tBu) substitutions. The Delta G degrees value of the polar derivatives depends on the qC8 charges, on the occupation of the sigma(center dot)(C1-07) orbital and on the hyperconjugative pi(center dot)(c=O) -> sigma(center dot)(C10-X) and sigma(center dot)(C10-X) -> pi(center dot)(c=O) interactions. The substituent sensitivity of these NBC parameters for the two conformers differ to the effect that the ax reversible arrow eq equilibrium is shifted to the left side with increasing electron withdrawing character of the acyloxy group. The Delta G degrees values of the alkyl derivatives are interpreted in terms of the calculated dipole moments. The destabilization in the non-polar medium (the experimental Delta G degrees values used were measured in CD(2)Cl(2)) due to the enhanced dipolar character is more prominent in the case of the equatorial alkyl conformers. As the consequence, the ax reversible arrow eq equilibrium is shifted to the left despite the increasing size of the R group when going from Me to tBu substitution.}, language = {en} } @article{CarlsohnScharhagRosenbergerCasseletal.2011, author = {Carlsohn, Anja and Scharhag-Rosenberger, Friederike and Cassel, Michael and Mayer, Frank}, title = {Resting metabolic rate in elite rowers and canoeists difference between indirect calorimetry and prediction}, series = {Annals of nutrition \& metabolism : journal of nutrition, metabolic diseases and dietetics ; an official journal of International Union of Nutritional Sciences (IUNS)}, volume = {58}, journal = {Annals of nutrition \& metabolism : journal of nutrition, metabolic diseases and dietetics ; an official journal of International Union of Nutritional Sciences (IUNS)}, number = {3}, publisher = {Karger}, address = {Basel}, issn = {0250-6807}, doi = {10.1159/000330119}, pages = {239 -- 244}, year = {2011}, abstract = {Background: Athletes may differ in their resting metabolic rate (RMR) from the general population. However, to estimate the RMR in athletes, prediction equations that have not been validated in athletes are often used. The purpose of this study was therefore to verify the applicability of commonly used RMR predictions for use in athletes. Methods: The RMR was measured by indirect calorimetry in 17 highly trained rowers and canoeists of the German national teams (BMI 24 +/- 2 kg/m(2), fat-free mass 69 +/- 15 kg). In addition, the RMR was predicted using Cunningham (CUN) and Harris-Benedict (HB) equations. A two-way repeated measures ANOVA was calculated to test for differences between predicted and measured RMR (alpha = 0.05). The root mean square percentage error (RMSPE) was calculated and the Bland-Altman procedure was used to quantify the bias for each prediction. Results: Prediction equations significantly underestimated the RMR in males (p < 0.001). The RMSPE was calculated to be 18.4\% (CUN) and 20.9\% (HB) in the entire group. The bias was 133 kcal/24 h for CUN and 202 kcal/24 h for HB. Conclusions: Predictions significantly underestimate the RMR in male heavyweight endurance athletes but not in females. In athletes with a high fat-free mass, prediction equations might therefore not be applicable to estimate energy requirements. Instead, measurement of the resting energy expenditure or specific prediction equations might be needed for the individual heavyweight athlete.}, language = {en} } @article{KleinpeterKoch2011, author = {Kleinpeter, Erich and Koch, Andreas}, title = {Chelatoaromaticity-existing: yes or no? An answer given by spatial magnetic properties (through space NMR shieldings-TSNMRS)}, series = {Physical chemistry, chemical physics : a journal of European Chemical Societies}, volume = {13}, journal = {Physical chemistry, chemical physics : a journal of European Chemical Societies}, number = {46}, publisher = {Royal Society of Chemistry}, address = {Cambridge}, issn = {1463-9076}, doi = {10.1039/c1cp21942a}, pages = {20593 -- 20601}, year = {2011}, abstract = {The spatial magnetic properties (through space NMR shieldings-TSNMRS) of metal complexes (with ligands such as acetylacetone, 3-hydroxy-pyran(4) one) and "metallobenzenes" have been calculated by the GIAO perturbation method and visualized as Iso-Chemical-Shielding Surfaces (ICSS) of various sizes and directions. The TSNMRS values, thus obtained, can be successfully employed to quantify and visualize partial aromaticity of the metallocyclic ring by comparison with the spatial magnetic properties of the corresponding non-complexed ligands in comparable structural and electronic situations, and benzene, respectively. Because anisotropy/ring current effects in H-1 NMR spectra proved to be the molecular response property of TSNMRS, the results obtained concerning partial "chelatoaromaticity" are experimentally ensured.}, language = {en} } @article{KleinpeterLaemmermannKuehn2011, author = {Kleinpeter, Erich and Laemmermann, Anica and K{\"u}hn, Heiner}, title = {The anisotropic effect of functional groups in H-1 NMR spectra is the molecular response property of spatial nucleus independent chemical shifts (NICS)-Conformational equilibria of exo/endo tetrahydrodicyclopentadiene derivatives}, series = {Organic \& biomolecular chemistry : an international journal of synthetic, physical and biomolecular organic chemistry}, volume = {9}, journal = {Organic \& biomolecular chemistry : an international journal of synthetic, physical and biomolecular organic chemistry}, number = {4}, publisher = {Royal Society of Chemistry}, address = {Cambridge}, issn = {1477-0520}, doi = {10.1039/c0ob00356e}, pages = {1098 -- 1111}, year = {2011}, abstract = {The inversion of the flexible five-membered ring in tetrahydrodicyclopentadiene (TH-DCPD) derivatives remains fast on the NMR timescale even at 103 K. Since the intramolecular exchange process could not be sufficiently slowed for spectroscopic evaluation, the conformational equilibrium is thus inaccessible by dynamic NMR. Fortunately, the spatial magnetic properties of the aryl and carbonyl groups attached to the DCPD skeleton can be employed in order to evaluate the conformational state of the system. In this context, the anisotropic effects of the functional groups in the H-1 NMR spectra prove to be the molecular response property of spatial nucleus independent chemical shifts (NICS).}, language = {en} } @article{BaurMuellerHirschmuelleretal.2011, author = {Baur, Heiner and M{\"u}ller, Steffen and Hirschm{\"u}ller, Anja and Cassel, Michael and Weber, Josefine and Mayer, Frank}, title = {Comparison in lower leg neuromuscular activity between runners with unilateral mid-portion Achilles tendinopathy and healthy individuals}, series = {Journal of electromyography and kinesiology}, volume = {21}, journal = {Journal of electromyography and kinesiology}, number = {3}, publisher = {Elsevier}, address = {Oxford}, issn = {1050-6411}, doi = {10.1016/j.jelekin.2010.11.010}, pages = {499 -- 505}, year = {2011}, abstract = {Neuromuscular control in functional situations and possible impairments due to Achilles tendinopathy are not well understood. Thirty controls (CO) and 30 runners with Achilles tendinopathy (AT) were tested on a treadmill at 3.33 m s(-1) (12 km h(-1)). Neuromuscular activity of the lower leg (tibialis anterior, peroneal, and gastrocnemius muscle) was measured by surface electromyography. Mean amplitude values (MAV) for the gait cycle phases preactivation, weight acceptance and push-off were calculated and normalised to the mean activity of the entire gait cycle. MAVs of the tibialis anterior did not differ between CO and AT in any gait cycle phase. The activation of the peroneal muscle was lower in AT in weight acceptance (p = 0.006), whereas no difference between CO and AT was found in preactivation (p = 0.71) and push-off (p = 0.83). Also, MAVs of the gastrocnemius muscle did not differ between AT and CO in preactivity (p = 0.71) but were reduced in AT during weight acceptance (p = 0.001) and push-off (p = 0.04). Achilles tendinopathy does not seem to alter pre-programmed neural control but might induce mechanical deficits of the lower extremity during weight bearing (joint stability). This should be addressed in the therapy process of AT.}, language = {en} } @misc{KlieglWeiDambacheretal.2011, author = {Kliegl, Reinhold and Wei, Ping and Dambacher, Michael and Yan, Ming and Zhou, Xiaolin}, title = {Experimental effects and individual differences in linear mixed models: Estimating the relationship between spatial, object, and attraction effects in visual attention}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus-56859}, year = {2011}, abstract = {Linear mixed models (LMMs) provide a still underused methodological perspective on combining experimental and individual-differences research. Here we illustrate this approach with two-rectangle cueing in visual attention (Egly et al., 1994). We replicated previous experimental cue-validity effects relating to a spatial shift of attention within an object (spatial effect), to attention switch between objects (object effect), and to the attraction of attention toward the display centroid (attraction effect), also taking into account the design-inherent imbalance of valid and other trials. We simultaneously estimated variance/covariance components of subject-related random effects for these spatial, object, and attraction effects in addition to their mean reaction times (RTs). The spatial effect showed a strong positive correlation with mean RT and a strong negative correlation with the attraction effect. The analysis of individual differences suggests that slow subjects engage attention more strongly at the cued location than fast subjects. We compare this joint LMM analysis of experimental effects and associated subject-related variances and correlations with two frequently used alternative statistical procedures}, language = {en} } @misc{RisseKliegl2011, author = {Risse, Sarah and Kliegl, Reinhold}, title = {Adult age differences in the perceptual span during reading}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus-56935}, year = {2011}, abstract = {Following up on research suggesting an age-related reduction in the rightward extent of the perceptual span during reading (Rayner, Castelhano, \& Yang, 2009), we compared old and young adults in an N+2-boundary paradigm in which a nonword preview of word N+2 or word N+2 itself is replaced by the target word once the eyes cross an invisible boundary located after word N. The intermediate word N+1 was always three letters long. Gaze durations on word N+2 were significantly shorter for identical than nonword N+2 preview both for young and for old adults with no significant difference in this preview benefit. Young adults, however, did modulate their gaze duration on word N more strongly than old adults in response to the difficulty of the parafoveal word N+1. Taken together, the results suggest a dissociation of preview benefit and parafoveal-on-foveal effect. Results are discussed in terms of age-related decline in resilience towards distributed processing while simultaneously preserving the ability to integrate parafoveal information into foveal processing. As such, the present results relate to proposals of regulatory compensation strategies older adults use to secure an overall reading speed very similar to that of young adults.}, language = {en} } @misc{KlieglBates2011, author = {Kliegl, Reinhold and Bates, Douglas}, title = {International Collaboration in Psychology is on the Rise}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus-57045}, year = {2011}, abstract = {There has been a substantial increase in the percentage for publications with co-authors located in departments from different countries in 12 major journals of psychology. The results are evidence for a remarkable internationalization of psychological research, starting in the mid 1970s and increasing in rate at the beginning of the 1990s. This growth occurs against a constant number of articles with authors from the same country; it is not due to a concomitant increase in the number of co-authors per article. Thus, international collaboration in psychology is obviously on the rise.}, language = {en} } @article{WeissHuisinga2011, author = {Weiss, Andrea Y. and Huisinga, Wilhelm}, title = {Error-controlled global sensitivity analysis of ordinary differential equations}, series = {Journal of computational physics}, volume = {230}, journal = {Journal of computational physics}, number = {17}, publisher = {Elsevier}, address = {San Diego}, issn = {0021-9991}, doi = {10.1016/j.jcp.2011.05.011}, pages = {6824 -- 6842}, year = {2011}, abstract = {We propose a novel strategy for global sensitivity analysis of ordinary differential equations. It is based on an error-controlled solution of the partial differential equation (PDE) that describes the evolution of the probability density function associated with the input uncertainty/variability. The density yields a more accurate estimate of the output uncertainty/variability, where not only some observables (such as mean and variance) but also structural properties (e.g., skewness, heavy tails, bi-modality) can be resolved up to a selected accuracy. For the adaptive solution of the PDE Cauchy problem we use the Rothe method with multiplicative error correction, which was originally developed for the solution of parabolic PDEs. We show that, unlike in parabolic problems, conservation properties necessitate a coupling of temporal and spatial accuracy to avoid accumulation of spatial approximation errors over time. We provide convergence conditions for the numerical scheme and suggest an implementation using approximate approximations for spatial discretization to efficiently resolve the coupling of temporal and spatial accuracy. The performance of the method is studied by means of low-dimensional case studies. The favorable properties of the spatial discretization technique suggest that this may be the starting point for an error-controlled sensitivity analysis in higher dimensions.}, language = {en} } @article{PilariPreusseHuisinga2011, author = {Pilari, Sabine and Preusse, Cornelia and Huisinga, Wilhelm}, title = {Gestational influences on the pharmacokinetics of gestagenic drugs a combined in silico, in vitro and in vivo analysis}, series = {European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences, EUFEPS}, volume = {42}, journal = {European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences, EUFEPS}, number = {4}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0928-0987}, doi = {10.1016/j.ejps.2010.12.003}, pages = {318 -- 331}, year = {2011}, abstract = {During preclinical development of a gestagenic drug, a significant increase of the total plasma concentration was observed after multiple dosing in pregnant rabbits, but not in (non-pregnant) rats or monkeys. We used a PBPK modeling approach in combination with in vitro and in vivo data to address the question to what extent the pharmacologically active free drug concentration is affected by pregnancy induced processes. In human, a significant increase in sex hormone binding globulin (SHBG), and an induction of hepatic CYP3A4 as well as plasma esterases is observed during pregnancy. We find that the observed increase in total plasma trough levels in rabbits can be explained as a combined result of (i) drug accumulation due to multiple dosing, (ii) increase of the binding protein SHBG, and (iii) clearance induction. For human, we predict that free drug concentrations in plasma would not increase during pregnancy above the steady state trough level for non-pregnant women.}, language = {en} } @article{vonKleistMenzStockeretal.2011, author = {von Kleist, Max and Menz, Stephan and Stocker, Hartmut and Arasteh, Keikawus and Schuette, Christof and Huisinga, Wilhelm}, title = {HIV quasispecies dynamics during pro-active treatment switching impact on multi-drug resistance and resistance archiving in latent reservoirs}, series = {PLoS one}, volume = {6}, journal = {PLoS one}, number = {3}, publisher = {PLoS}, address = {San Fransisco}, issn = {1932-6203}, doi = {10.1371/journal.pone.0018204}, pages = {12}, year = {2011}, abstract = {The human immunodeficiency virus (HIV) can be suppressed by highly active anti-retroviral therapy (HAART) in the majority of infected patients. Nevertheless, treatment interruptions inevitably result in viral rebounds from persistent, latently infected cells, necessitating lifelong treatment. Virological failure due to resistance development is a frequent event and the major threat to treatment success. Currently, it is recommended to change treatment after the confirmation of virological failure. However, at the moment virological failure is detected, drug resistant mutants already replicate in great numbers. They infect numerous cells, many of which will turn into latently infected cells. This pool of cells represents an archive of resistance, which has the potential of limiting future treatment options. The objective of this study was to design a treatment strategy for treatment-naive patients that decreases the likelihood of early treatment failure and preserves future treatment options. We propose to apply a single, pro-active treatment switch, following a period of treatment with an induction regimen. The main goal of the induction regimen is to decrease the abundance of randomly generated mutants that confer resistance to the maintenance regimen, thereby increasing subsequent treatment success. Treatment is switched before the overgrowth and archiving of mutant strains that carry resistance against the induction regimen and would limit its future re-use. In silico modelling shows that an optimal trade-off is achieved by switching treatment at \& 80 days after the initiation of antiviral therapy. Evaluation of the proposed treatment strategy demonstrated significant improvements in terms of resistance archiving and virological response, as compared to conventional HAART. While continuous pro-active treatment alternation improved the clinical outcome in a randomized trial, our results indicate that a similar improvement might also be reached after a single pro-active treatment switch. The clinical validity of this finding, however, remains to be shown by a corresponding trial.}, language = {en} } @article{HirschmuellerKonstantinidisBauretal.2011, author = {Hirschm{\"u}ller, Anja and Konstantinidis, Lukas and Baur, Heiner and M{\"u}ller, Steffen and Mehlhorn, Alexander and Kontermann, Julia and Grosse, Ulrich and S{\"u}dkamp, Norbert P. and Helwig, Peter}, title = {Do changes in dynamic plantar pressure distribution, strength capacity and postural control after intra-articular calcaneal fracture correlate with clinical and radiological outcome?}, series = {Injury : international journal of the care of the injured}, volume = {42}, journal = {Injury : international journal of the care of the injured}, number = {10}, publisher = {Elsevier}, address = {Oxford}, issn = {0020-1383}, doi = {10.1016/j.injury.2010.09.040}, pages = {1135 -- 1143}, year = {2011}, abstract = {Fractures of the calcaneus are often associated with serious permanent disability, a considerable reduction in quality of life, and high socio-economic cost. Although some studies have already reported changes in plantar pressure distribution after calcaneal fracture, no investigation has yet focused on the patient's strength and postural control. Method: 60 patients with unilateral, operatively treated, intra-articular calcaneal fractures were clinically and biomechanically evaluated >1 year postoperatively (physical examination, SF-36, AOFAS score, lower leg isokinetic strength, postural control and gait analysis including plantar pressure distribution). Results were correlated to clinical outcome and preoperative radiological findings (Bohler angle, Zwipp and Sanders Score). Results: Clinical examination revealed a statistically significant reduction in range of motion at the tibiotalar and the subtalar joint on the affected side. Additionally, there was a statistically significant reduction of plantar flexor peak torque of the injured compared to the uninjured limb (p < 0.001) as well as a reduction in postural control that was also more pronounced on the initially injured side (standing duration 4.2 +/- 2.9 s vs. 7.6 +/- 2.1 s, p < 0.05). Plantar pressure measurements revealed a statistically significant pressure reduction at the hindfoot (p = 0.0007) and a pressure increase at the midfoot (p = 0.0001) and beneath the lateral forefoot (p = 0.037) of the injured foot. There was only a weak correlation between radiological classifications and clinical outcome but a moderate correlation between strength differences and the clinical questionnaires (CC 0.27-0.4) as well as between standing duration and the clinical questionnaires. Although thigh circumference was also reduced on the injured side, there was no important relationship between changes in lower leg circumference and strength suggesting that measurement of leg circumference may not be a valid assessment of maximum strength deficits. Self-selected walking speed was the parameter that showed the best correlation with clinical outcome (AOFAS score). Conclusion: Calcaneal fractures are associated with a significant reduction in ankle joint ROM, plantar flexion strength and postural control. These impairments seem to be highly relevant to the patients. Restoration of muscular strength and proprioception should therefore be aggressively addressed in the rehabilitation process after these fractures.}, language = {en} } @article{BaurHirschmuellerMuelleretal.2011, author = {Baur, Heiner and Hirschm{\"u}ller, Anja and M{\"u}ller, Steffen and Mayer, Frank}, title = {Neuromuscular activity of the peroneal muscle after foot orthoses therapy in runners}, series = {Medicine and science in sports and exercise : official journal of the American College of Sports Medicine}, volume = {43}, journal = {Medicine and science in sports and exercise : official journal of the American College of Sports Medicine}, number = {8}, publisher = {Lippincott Williams \& Wilkins}, address = {Philadelphia}, issn = {0195-9131}, doi = {10.1249/MSS.0b013e31820c64ae}, pages = {1500 -- 1506}, year = {2011}, abstract = {BAUR, H., A. HIRSCHMULLER, S. MULLER, and F. MAYER. Neuromuscular Activity of the Peroneal Muscle after Foot Orthoses Therapy in Runners. Med. Sci. Sports Exerc., Vol. 43, No. 8, pp. 1500-1506, 2011. Purpose: Foot orthoses are a standard option to treat overuse injury. Biomechanical data providing mechanisms of foot orthoses' effectiveness are sparse. Stability of the ankle joint complex might be a key factor. The purpose was therefore to analyze neuromuscular activity of the musculus peroneus longus in runners with overuse injury symptoms treated with foot orthoses. Methods: A total of 99 male and female runners with overuse injury symptoms randomized in a control group (CO) and an orthoses group (OR) were analyzed on a treadmill at 3.3 m.s(-1) before and after an 8-wk foot orthoses intervention. Muscular activity of the musculus peroneus longus was measured and quantified in the time domain (initial onset of activation (T-ini), time of maximal activity (T-max), total time of activation (T-tot)) and amplitude domain (amplitude in preactivation (A(pre)), weight acceptance (A(wa)), push-off (A(po))). Results: Peroneal activity in the time domain did not differ initially between CO and OR, and no effect was observed after therapy (T-ini: CO = -0.88 +/- 0.09, OR = -0.88 +/- 0.08 / T-max: CO = 0.14 +/- 0.06, OR = 0.15 +/- 0.06 / T-tot: CO = 0.40 +/- 0.09, OR = 0.41 +/- 0.09; P > 0.05). In preactivation (Apre), muscle activity was higher in OR after intervention (CO = 0.97 +/- 0.32, 95\% confidence interval = 0.90-1.05; OR = 1.18 +/- 0.43, 95\% confidence interval = 1.08-1.28; P = 0.003). There was no group or intervention effect during stance (A(wa): CO = 2.33 +/- 0.66, OR = 2.33 +/- 0.74 / A(po): CO = 0.80 +/- 0.41, OR = 0.88 +/- 0.40; P > 0.05). Conclusions: Enhanced muscle activation of the musculus peroneus longus in preactivation suggests an altered preprogrammed activity, which might lead to better ankle stability providing a possible mode of action for foot orthoses therapy.}, language = {en} }