Structural change and productivity growth, 20 years later: old problems, new opportunities

Includes bibliography

Accurate relative pKa calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methods

The complete basis set methods CBS-4, CBS-QB3, and CBS-APNO, and the Gaussian methods G2 and G3 were used to calculate the gas phase energy differences between six different carboxylic acids and their respective anions. Two different continuum methods, SM5.42R and CPCM, were used to calculate the free energy differences of solvation for the acids and their anions. Relative pKa values were calculated for each acid using one of the acids as a reference point. The CBS-QB3 and CBS-APNO gas phase calculations, combined with the CPCM/HF/6-31+G(d)//HF/6-31G(d) or CPCM/HF/6-31+G(d)//HF/6-31+G(d) continuum solvation calculations on the lowest energy gas phase conformer, and with the conformationally averaged values, give results accurate to ½ pKa unit. © 2001 American Institute of Physics.

Impact of subunit positioning on GABAA receptor function

The major isoforms of the GABAA (gamma-aminobutyric acid type A) receptor are composed of two alpha, two beta and one gamma subunit. Thus alpha and beta subunits occur twice in the receptor pentamer. As it is well documented that different isoforms of alpha and beta subunits can co-exist in the same pentamer, the question is raised whether the relative position of a subunit isoform affects the functional properties of the receptor. We have used subunit concatenation to engineer receptors of well-defined subunit arrangement to study this question. Although all five subunits may be concatenated, we have focused on the combination of triple and dual subunit constructs. We review here what is known so far on receptors containing simultaneously alpha1 and alpha6 subunits and receptors containing beta1 and beta2 subunits. Subunit concatenation may not only be used to study receptors containing two different subunit isoforms, but also to introduce a point mutation into a defined position in receptors containing either two alpha or beta subunits, or to study the receptor architecture of receptors containing unconventional GABAA receptor subunits. Similar approaches may be used to characterize other members of the pentameric ligand-gated ion channel family, including nicotinic acetylcholine receptors, glycine receptors and 5-HT3 (5-hydroxytryptamine) receptors.

Relative positioning of diazepam in the benzodiazepine-binding-pocket of GABA receptors

GABA(A) receptors are the major inhibitory neurotransmitter receptors in the brain. Some of them are targets of benzodiazepines that are widely used in clinical practice for their sedative/hypnotic, anxiolytic, muscle relaxant and anticonvulsant effects. In order to rationally separate these different drug actions, we need to understand the interaction of such compounds with the benzodiazepine-binding pocket. With this aim, we mutated residues located in the benzodiazepine-binding site individually to cysteine. These mutated receptors were combined with benzodiazepine site ligands carrying a cysteine reactive group in a defined position. Proximal apposition of reaction partners will lead to a covalent reaction. We describe here such proximity-accelerated chemical coupling reactions of alpha(1)S205C and alpha(1)T206C with a diazepam derivative modified at the C-3 position with a reactive isothiocyanate group (-NCS). We also provide new data that identify alpha(1)H101C and alpha(1)N102C as exclusive sites of the reaction of a diazepam derivative where the -Cl atom is replaced by a -NCS group. Based on these observations we propose a relative positioning of diazepam within the benzodiazepine-binding site of alpha(1)beta(2)gamma(2) receptors.

Professionalism and Information Technology: Positioning and Mediation

The starting point of this paper is the assumption that - on the one hand - information technology (IT) is increasingly shaping the professional knowledge base and on the other the relation between organisation and profession. IT is changing the role, responsibilities and practices of social workers and therefore it is important to deal with the impact of IT on social work (representative for many: Harlow and Webb 2003; Burton and van den Broek 2008). Hence, the general aim of this paper is to stimulate a basic discussion on “IT application in social work“, or rather, in a more general way, on „technology and professions“. Secondly, it is about an analytical differentiation of the process of informatisation, respectively formalisation. Thirdly we want to discuss the assumption and overall combination of efficiency, effectiveness and IT. Therefore this paper is arranged as follows: After some opening remarks (chapter 1) we outline case management systems as research object (2). Further on, we confront the approach of reflexive professionalism (3) with the process of formalization (4). Subsequently, we touch on the debate of “technologies of care” (5) and conclude with some short remarks on a research program (6).

Microsurgical and laser ablation analysis of leaf positioning and dorsoventral patterning in tomato

Leaves are arranged according to regular patterns, a phenomenon referred to as phyllotaxis. Important determinants of phyllotaxis are the divergence angle between successive leaves, and the size of the leaves relative to the shoot axis. Young leaf primordia are thought to provide positional information to the meristem, thereby influencing the positioning of new primordia and hence the divergence angle. On the contrary, the meristem signals to the primordia to establish their dorsoventral polarity, which is a prerequisite for the formation of a leaf blade. These concepts originate from classical microsurgical studies carried out between the 1920s and the 1970s. Even though these techniques have been abandoned in favor of genetic analysis, the resulting insights remain a cornerstone of plant developmental biology. Here, we employ new microsurgical techniques to reassess and extend the classical studies on phyllotaxis and leaf polarity. Previous experiments have indicated that the isolation of an incipient primordium by a tangential incision caused a change of divergence angle between the two subsequent primordia, indicating that pre-existing primordia influence further phyllotaxis. Here.. we repeat these experiments and compare them with the results of laser ablation of incipient primordia. Furthermore. we explore to what extent the different pre-existing primordia influence the size and position of new organs. and hence phyllotaxis. We propose that the two youngest primordia (P-1 and P-2) are sufficient for the approximate positioning of the incipient primordium (I-1), and therefore for the perpetuation of the generative spiral, whereas the direct contact neighbours of I-1 (P-2 and P-3) control its delimitation and hence its exact size and position. Finally. we report L I specific cell ablation experiments suggesting that the meristem L-1 layer is essential for the dorsoventral patterning of leaf primordia.

Relative positioning of classical benzodiazepines to the γ2-subunit of GABAA receptors.

GABAA receptors are the major inhibitory neurotransmitter receptors in the brain. Benzodiazepine exert their action via a high affinity-binding site at the α/γ subunit interface on some of these receptors. Diazepam has sedative, hypnotic, anxiolytic, muscle relaxant, and anticonvulsant effects. It acts by potentiating the current evoked by the agonist GABA. Understanding specific interaction of benzodiazepines in the binding pocket of different GABAA receptor isoforms might help to separate these divergent effects. As a first step, we characterized the interaction between diazepam and the major GABAA receptor isoform α1β2γ2. We mutated several amino acid residues on the γ2-subunit assumed to be located near or in the benzodiazepine binding pocket individually to cysteine and studied the interaction with three ligands that are modified with a cysteine-reactive isothiocyanate group (-NCS). When the reactive NCS group is in apposition to the cysteine residue this leads to a covalent reaction. In this way, three amino acid residues, γ2Tyr58, γ2Asn60, and γ2Val190 were located relative to classical benzodiazepines in their binding pocket on GABAA receptors.

Physicochemical sea ice and water characteristics near Point Barrow 2005-2006

Photosynthetic parameters of phytoplankton and sea ice algae from landfast sea ice of the Chukchi Sea off Point Barrow, Alaska, were assessed in spring 2005 and winter through spring 2006 using Pulse Amplitude Modulated (PAM) fluorometry including estimates of maximum quantum efficiency (Fv/Fm), maximum relative electron transport rate (rETRmax), photosynthetic efficiency (alpha), and the photoadaptive index (Ek). The use of centrifuged brine samples allowed to document vertical gradients in ice algal acclimation with 5 cm vertical resolution for the first time. Bottom ice algae (0-5 cm from ice-water interface) expressed low Fv/Fm (0.331-0.426) and low alpha (0.098-0.130 /(µmol photons/m**2/s)) in December. Fv/Fm and alpha increased in March and May (0.468-0.588 and 0.141-0.438 /(µmol photons/m**2/s), respectively) indicating increased photosynthetic activity. In addition, increases in rETRmax (3.3-16.4 a.u.) and Ek (20-88 µmol photons/m**2/s) from December to May illustrates a higher potential for primary productivity as communities become better acclimated to under-ice light conditions. In conclusion, photosynthetic performance by ice algae (as assessed by PAM fluorometry) was tightly linked to sea ice salinity, temperature, and inorganic nutrient concentrations (mainly nitrogen).

(Table 2) Horizontal ice flow velocities, azimuths (relative to true north), and vertical ice-particle velocities in the vicinity of Vostok Station, Antarctica

In the austral summer seasons 2001/02 and 2002/03, Global Positioning System (GPS) data were collected in the vicinity of Vostok Station to determine ice flow velocities over Lake Vostok. Ten GPS sites are located within a radius of 30 km around Vostok Station on floating ice as well as on grounded ice to the east and to the west of the lake. Additionally, a local deformation network around the ice core drilling site 5G-1 was installed. The derived ice flow velocity for Vostok Station is 2.00 m/a ± 0.01 m/a. Along the flowline of Vostok Station an extension rate of about 10**-5/a (equivalent to 1 cm/km/a) was determined. This significant velocity gradient results in a new estimate of 28700 years for the transit time of an ice particle along the Vostok flowline from the bedrock ridge in the southwest of the lake to the eastern shoreline. With these lower velocities compared to earlier studies and, hence, larger transit times the basal accretion rate is estimated to be 4 mm/a along a portion of the Vostok flowline. An assessment of the local accretion rate at Vostok Station using the observed geodetic quantities yields an accretion rate in the same order of magnitude. Furthermore, the comparison of our geodetic observations with results inferred from ice-penetrating radar data indicates that the ice flow may not have changed significantly for several thousand years.

Granulometry and Bulk Geochemistry of Nearshore Sediments, Herschel Island, Yukon Territory, Canada

This dataset contains the results of granulometric and bulk geochemical analyses of Van Veen surface samples obtained by the Alfred Wegener Institute (AWI) in the course of the 2012 and 2013 summer field seasons. The sampling was performed along transects in depths generally <13 m, to a distance of about <5 km off Herschel Island. In 2012, 75 samples in Pauline Cove and in the vicinity of Simpson Point were obtained. Sample collection was expanded in 2013, on transects established the previous year, with additional locations in Tetris Bay and Workboat Passage. Samples consisted of approximately 100 g of the top 3-6 cm of sediment, and were frozen in the field and freeze dried at the AWI before undergoing analytical procedures. Sample locations were recorded with the onboard global positioning system (GPS) unit. Grain size distributions in our study were obtained using laser diffractometry at the AWI (Beckman Coulter LS200) on the <1 mm fraction of samples oxidized with 30% H2O2 until effervescence ceased to remove organics. Some samples were also sieved using a sieve stack with 1 phi intervals. GRADISTAT (Blott and Pye, 2001) was used to calculate graphical grain size statistics (Folk and Ward, 1957). Grain diameters were logarithmically transformed to phi values, calculated as phi=-log2d, where d is the grain diameter in millimeters (Blott and Pye, 2001; Krumbein, 1934). Freeze dried samples were ground and ground using an Elemetar Vario EL III carbon-nitrogen-sulphur analyzer at the AWI to measure total carbon (TC) and total nitrogen (TN). Tungsten oxide was added to the samples as a catalyst to the pyrolysis. Following this analysis, total organic carbon (TOC) was determined using an Elementar VarioMax. Stable carbon isotope ratios of 13C/12C of 118 samples were determined on a DELTAplusXL mass spectrometer (ThermoFisher Scientific, Bremen) at the German Research Centre for Geosciences (GFZ) in Potsdam, Germany . An additional analysis on 69 samples was carried out at the University of Hamburg with an isotope ratio mass spectrometer (Delta V, Thermo Scientific, Germany) coupled to an elemental analyzer (Flash 2000, Thermo Scientific, Germany). Prior to analysis, soil samples were treated with phosphoric acid (43%) to release inorganic carbon. Values are expressed relative to Vienna Peedee belemnite (VPDB) using external standards (USGS40, -26.4 per mil VPDB and IVA soil 33802153, -27.5 per mil VPDB).

The importance of reactant positioning in enzyme catalysis: A hybrid quantum mechanics/molecular mechanics study of a haloalkane dehalogenase

Hybrid quantum mechanics/molecular mechanics calculations using Austin Model 1 system-specific parameters were performed to study the SN2 displacement reaction of chloride from 1,2-dichloroethane (DCE) by nucleophilic attack of the carboxylate of acetate in the gas phase and by Asp-124 in the active site of haloalkane dehalogenase from Xanthobacter autotrophicus GJ10. The activation barrier for nucleophilic attack of acetate on DCE depends greatly on the reactants having a geometry resembling that in the enzyme or an optimized gas-phase structure. It was found in the gas-phase calculations that the activation barrier is 9 kcal/mol lower when dihedral constraints are used to restrict the carboxylate nucleophile geometry to that in the enzyme relative to the geometries for the reactants without dihedral constraints. The calculated quantum mechanics/molecular mechanics activation barriers for the enzymatic reaction are 16.2 and 19.4 kcal/mol when the geometry of the reactants is in a near attack conformer from molecular dynamics and in a conformer similar to the crystal structure (DCE is gauche), respectively. This haloalkane dehalogenase lowers the activation barrier for dehalogenation of DCE by 2–4 kcal/mol relative to the single point energies of the enzyme's quantum mechanics atoms in the gas phase. SN2 displacements of this sort in water are infinitely slower than in the gas phase. The modest lowering of the activation barrier by the enzyme relative to the reaction in the gas phase is consistent with mutation experiments.

Vertical crustal motion along the Mediterranean and Black Sea coast derived from ocean altimetry and tide gauge data

Tide gauge (TG) data along the northern Mediterranean and Black Sea coasts are compared to the sea-surface height (SSH) anomaly obtained from ocean altimetry (TOPEX/Poseidon and ERS-1/2) for a period of nine years (1993–2001). The TG measures the SSH relative to the ground whereas the altimetry does so with respect to the geocentric reference frame; therefore their difference would be in principle a vertical ground motion of the TG sites, though there are different error sources for this estimate as is discussed in the paper. In this study we estimate such vertical ground motion, for each TG site, from the slope of the SSH time series of the (non-seasonal) difference between the TG record and the altimetry measurement at a point closest to the TG. Where possible, these estimates are further compared with those derived from nearby continuous Global Positioning System (GPS) data series. These results on vertical ground motion along the Mediterranean and Black Sea coasts provide useful source data for studying, contrasting, and constraining tectonic models of the region. For example, in the eastern coast of the Adriatic Sea and in the western coast of Greece, a general subsidence is observed which may be related to the Adriatic lithosphere subducting beneath the Eurasian plate along the Dinarides fault.

Convergence analysis and validation of low cost distance metrics for computational cost reduction of the Iterative Closest Point algorithm

The Iterative Closest Point algorithm (ICP) is commonly used in engineering applications to solve the rigid registration problem of partially overlapped point sets which are pre-aligned with a coarse estimate of their relative positions. This iterative algorithm is applied in many areas such as the medicine for volumetric reconstruction of tomography data, in robotics to reconstruct surfaces or scenes using range sensor information, in industrial systems for quality control of manufactured objects or even in biology to study the structure and folding of proteins. One of the algorithm’s main problems is its high computational complexity (quadratic in the number of points with the non-optimized original variant) in a context where high density point sets, acquired by high resolution scanners, are processed. Many variants have been proposed in the literature whose goal is the performance improvement either by reducing the number of points or the required iterations or even enhancing the complexity of the most expensive phase: the closest neighbor search. In spite of decreasing its complexity, some of the variants tend to have a negative impact on the final registration precision or the convergence domain thus limiting the possible application scenarios. The goal of this work is the improvement of the algorithm’s computational cost so that a wider range of computationally demanding problems from among the ones described before can be addressed. For that purpose, an experimental and mathematical convergence analysis and validation of point-to-point distance metrics has been performed taking into account those distances with lower computational cost than the Euclidean one, which is used as the de facto standard for the algorithm’s implementations in the literature. In that analysis, the functioning of the algorithm in diverse topological spaces, characterized by different metrics, has been studied to check the convergence, efficacy and cost of the method in order to determine the one which offers the best results. Given that the distance calculation represents a significant part of the whole set of computations performed by the algorithm, it is expected that any reduction of that operation affects significantly and positively the overall performance of the method. As a result, a performance improvement has been achieved by the application of those reduced cost metrics whose quality in terms of convergence and error has been analyzed and validated experimentally as comparable with respect to the Euclidean distance using a heterogeneous set of objects, scenarios and initial situations.

3D models created from ROV videos and their corresponding subtransect dimensions

Underwater video transects have become a common tool for quantitative analysis of the seafloor. However a major difficulty remains in the accurate determination of the area surveyed as underwater navigation can be unreliable and image scaling does not always compensate for distortions due to perspective and topography. Depending on the camera set-up and available instruments, different methods of surface measurement are applied, which make it difficult to compare data obtained by different vehicles. 3-D modelling of the seafloor based on 2-D video data and a reference scale can be used to compute subtransect dimensions. Focussing on the length of the subtransect, the data obtained from 3-D models created with the software PhotoModeler Scanner are compared with those determined from underwater acoustic positioning (ultra short baseline, USBL) and bottom tracking (Doppler velocity log, DVL). 3-D model building and scaling was successfully conducted on all three tested set-ups and the distortion of the reference scales due to substrate roughness was identified as the main source of imprecision. Acoustic positioning was generally inaccurate and bottom tracking unreliable on rough terrain. Subtransect lengths assessed with PhotoModeler were on average 20% longer than those derived from acoustic positioning due to the higher spatial resolution and the inclusion of slope. On a high relief wall bottom tracking and 3-D modelling yielded similar results. At present, 3-D modelling is the most powerful, albeit the most time-consuming, method for accurate determination of video subtransect dimensions.

Grain counts and relative abundances of volcaniclastic sands and sandstones of ODP Leg 180 sites

Modal analysis of middle Miocene to Pleistocene volcaniclastic sands and sandstones recovered from Sites 1108, 1109, 1118, 1112, 1115, 1116, and 1114 within the Woodlark Basin during Leg 180 of the Ocean Drilling Program indicates a complex source history for sand-sized detritus deposited within the basin. Volcaniclastic detritus (i.e., feldspar, ferromagnesian minerals, and volcanic rock fragments) varies substantially throughout the Woodlark Basin. Miocene sandstones of the inferred Trobriand forearc succession contain mafic and subordinate silicic volcanic grains, probably derived from the contemporary Trobriand arc. During the late Miocene, the Trobriand outerarc/forearc (including Paleogene ophiolitic rocks) was subaerially exposed and eroded, yielding sandstones of dominantly mafic composition. Rift-related extension during the late Miocene-late Pliocene led to a transition from terrestrial to neritic and finally bathyal deposition. The sandstones deposited during this period are composed dominantly of silicic volcanic detritus, probably derived from the Amphlett Islands and surrounding areas where volcanic rocks of Pliocene-Pleistocene age occur. During this time terrigenous and metamorphic detritus derived from the Papua New Guinea mainland reached the single turbiditic Woodlark rift basin (or several subbasins) as fine-grained sediments. At Sites 1108, 1109, 1118, 1116, and 1114, serpentinite and metamorphic grains (schist and gneiss) appear as detritus in sandstones younger than ~3 Ma. This is thought to reflect a major pulse of rifting that resulted in the deepening of the Woodlark rift basin and the prevention of terrigenous and metamorphic detritus from reaching the northern rift margin (Site 1115). The Paleogene Papuan ophiolite belt and the Owen Stanley metamorphics were unroofed as the southern margin of the rift was exhumed (e.g., Moresby Seamount) and, in places, subaerially exposed (e.g., D'Entrecasteaux Islands and onshore Cape Vogel Basin), resulting in new and more proximal sources of metamorphic, igneous, and ophiolitic detritus. Continued emergence of the Moresby Seamount during the late Pliocene-early Pleistocene bounded by a major inclined fault scarp yielded talus deposits of similar composition to the above sandstones. Upper Pliocene-Pleistocene sandstones were deposited at bathyal depths by turbidity currents and as subordinate air-fall ash. Silicic glassy (high-K calc-alkaline) volcanic fragments, probably derived from volcanic centers located in Dawson and Moresby Straits, dominated these sandstones.