bluuebunny/crossref_metadata_2025_split huggingface dataset:
Syntheses and Physicochemical Properties of Low‐Melting Salts Based on VOF4– and MoOF5–, and the Molecular Geometries of the Dimeric (VOF4–)2 and Mo2O4F62– Anions
Authors: Kanatani Takatsugu , Matsumoto Kazuhiko , Hagiwara Rika 
Published: January 2010

Abstract1‐Ethyl‐3‐methylimidazolium (EMIm+) and N‐butylpyridinium (BPy+) salts of the oxotetrafluorovanadate (VOF4–) and oxopentafluoromolybdate (MoOF5–) anions with low melting temperatures have been synthesized by the reactions of the corresponding fluorohydrogenate ionic liquids and metal oxide fluoride. Differential scanning calorimetry reveals that the melting points of EMImVOF4, BPyVOF4, and BPyMoOF5 are 348, 346, and 346 K, respectively, whereas the room‐temperature ionic liquid EMImMoOF5 only exhibits a glass transition at 190 K. Density, viscosity, and ionic conductivity of EMImMoOF5 are 1.76 g cm–1, 86 cP, and 5.1 mS cm–1 at 298 K, respectively. The cathode and anode limits of EMImMoOF5 are –0.3 and +1.4 V (vs. Ag+/Ag), respectively. The molecular geometries of the VOF4– and Mo2O4F62– anions have been determined by single‐crystal X‐ray diffraction, the latter being obtained by the hydrolysis of MoOF5–. The two VOF4– anions in EMImVOF4 interact with each other through two highly asymmetric V–F···V bridges with V–F and V···F distances of 1.8633(7) and 2.3786(7) Å, respectively. A dinuclear anion in (BPy)2Mo2O4F6 possesses two symmetric Mo–F–Mo bonds with Mo–F lengths of 2.1691(12) and 2.1829(11) Å.
A Straightforward Entry to 7‐Azabicyclo[2.2.1]heptane‐1‐carbonitriles in the Synthesis of Novel Epibatidine Analogues
Authors: Heugebaert Thomas , Van Hevele Joke , Couck Wouter , Bruggeman Vicky , Van der Jeught Sarah , Masschelein Kurt , Stevens Christian V. 
Published: January 2010

AbstractThis paper presents the synthesis of epibatidine analogues by a straightforward one‐pot method for the synthesis of 7‐azabicyclo[2.2.1]heptane‐1‐carbonitriles, starting from cyclohexanones bearing a leaving group at the 4‐position. In situ imine formation, followed by reversible cyanide addition, allows complete conversion of 4‐(mesyloxy)cyclohexanone to the bicyclic core. Elaboration of the introduced nitrile functionality and deprotection of the tertiary amine leads to five new epibatidine analogues.
Horner–Wadsworth–Emmons Reaction of Unprotected Sugars in Water or in the Absence of Any Solvent: One‐Step Access to C‐Glycoside Amphiphiles
Authors: Ranoux Adeline , Lemiègre Loïc , Benoit Maud , Guégan Jean‐Paul , Benvegnu Thierry 
Published: January 2010

AbstractThe synthesis of C‐glycosides in water or in the absence of any solvent from free sugars and β‐keto phosphonates is reported. The methodology permits a one‐step access to C‐glycoside amphiphiles in moderate‐to‐good yields. The selectivity (α/β and furanoside/pyranoside) is discussed and a process that leads to pure β‐C‐pyranosides is also described.
Sources and sediment yield from a rural catchment in humid temperate environment, northwest Spain
Authors: Rodríguez‐Blanco M. L. , Taboada‐Castro M. M. , Taboada‐Castro M. T. 
Published: January 2010

AbstractA study was carried out on a rural catchment located in northwest Spain to examine the sediment yield from the catchment by measuring suspended sediments during rainfall events. Within the catchment regular surveys were conducted to obtain data on the suspended sediment sources. Important variations in sediment load were detected at event scale (0·3–21·0 Mg); some of these can be explained in terms of event size, antecedent conditions, rainfall distribution and soil surface erosion. To study the variables controlling suspended sediment yield during the events in the catchment, several event and pre‐event variables were calculated for all events. The sediment load is strongly influenced by discharge variables. During the events discharge–suspended sediments were also analysed. When the soil surface was unprotected, the formation of rills and ephemeral gullies on agricultural land at the catchment head was an important source of suspended sediments in the catchment. Copyright © 2010 John Wiley & Sons, Ltd.
Towards a protocol for laser scanning of rock surfaces
Authors: Schaefer Martin , Inkpen Robert 
Published: January 2010

AbstractThe precision of height measurements derived from laser scanning a weathered rock surface was analysed. Different registration methods for comparing surfaces to deduce weathering were assessed and the most precise was found to be the method that used registration shapes as control, located in different planes relative to the scanned surface. In addition, the different sources of error in scanning precision were assessed by varying factors such as scan distance, lens configuration, scan angle and the nature of the topography being scanned. From this analysis it was possible to suggest what the optimal scanning conditions were for this particular experimental set‐up. The procedures outlined for assessing errors in the precision of height measurements are transferable to other scanning studies. Copyright © 2010 John Wiley & Sons, Ltd.
Tracing sediment redistribution across a break in slope using rare earth elements
Authors: Michaelides Katerina , Ibraim Ioana , Nord Guillaume , Esteves Michel 
Published: January 2010

AbstractExperimentally determined spatial patterns of soil redistribution across a break in slope derived using 10 rare earth element (REE) oxides as sediment tracers are presented. An erosion experiment was conducted using simulated rainfall within a laboratory slope model measuring 2·5 m wide by 6 m long with a gradient of 15° declining to 2°. Soil was tagged with multiple REE and placed in different locations over the slope and at the end of the experiment REE concentrations were measured in samples collected spatially. A new method was developed to quantify the erosion and deposition depths spatially, the relative source contributions to deposited sediment and the sediment transport distances. Particle‐size selectivity over an area of net deposition was also investigated, by combining downslope changes in particle‐size distributions with changes in sediment REE composition within a flow pathway. During the experiment, the surface morphology evolved through upslope propagation of rill headcuts, which gradually incised the different REE‐tagged zones and led to sediment deposition at the break in slope and the development of a fan extending over the shallow slope segment. The spatial patterns in REE concentrations, the derived erosion and deposition depths, the relative source contributions to deposition zones and the sediment transport distances, corroborate the morphological observations and demonstrate the potential of using REE for quantifying sediment transport processes. Copyright © 2010 John Wiley & Sons, Ltd.
Significance of AMS in multilayer systems in fold‐and‐thrust belts. A case study from the Eocene turbidites in the southern Pyrenees (Spain)
Authors: Anchuela Ó. Pueyo , Imaz A. Gil , Juan A. Pocoví 
Published: January 2010

AbstractThe anisotropy of magnetic susceptibility (AMS), and other magnetic fabric techniques have been tested in a multilayer system of Eocene turbidites from the Southern Pyrenees. The identified magnetic fabrics can be grouped into (1) fabrics related to layer parallel shortening (LPS) acquired in pre‐folding conditions, (2) fabrics related to cleavage development and (3) fabrics related to shear parallel to the thrust movement and intermediate cases. AMS depends on (i) the paramagnetic contribution to the susceptibility and (ii) on the position of sites in the fold‐thrust belt. The study of sites in the southern Pyrenees shows that the processes underwent by rocks and recorded by the different magnetic fabrics are independent from their lithology. The most paramagnetic samples show fabrics related to LPS and cleavage, whereas shear parallel to the thrust movement is observed in the most ferromagnetic ones. Measurement of other magnetic fabrics shows the presence of more than one magnetic fabric at site scale with independence of the AMS ellipsoid aspect ratio. The intersection lineation fabrics are interpreted as composite magnetic fabrics, developing a progression between LPS, intersection fabrics (from magnetic foliation parallel to bedding, to magnetic foliation parallel to cleavage) and magnetic axes switching from K1 parallel to the intersection lineation, to K1 parallel to the dip direction of cleavage or amplification direction. This change can be inferred from the transition from the outer (farther from the Axial Zone) to inner domains of the studied zone, consistent with the intensity of cleavage at outcrop scale. Copyright © 2010 John Wiley & Sons, Ltd.
Folding in orogens: a case study in the northern Iberian Variscan Belt
Authors: Bastida F. , Aller J. , Pulgar J. A. , Toimil N. C. , Fernández F. J. , Bobillo‐Ares N. C. , Menéndez C. O. 
Published: January 2010

AbstractFolding during the Variscan deformation in NW Iberia has been analysed from the foreland to the hinterland of the orogen using several geometrical techniques complemented by the numerical simulation of kinematical folding mechanisms with the aid of a computer program (‘FoldModeler’). In the foreland, folds are related to thrusts; in the inner zones, folds can be attributed to three deformation phases.D1andD2involved deformation with horizontal foreland‐directed displacements.D1gave rise to closed or tight folds (F1) and cleavage (S1); development of large recumbentF1folds in the hinterland required a simple shear regime and a final coaxial strain component with sub‐vertical maximum shortening. Strain incompatibilities at deeper levels, together with high temperatures, favoured the concentration of ductile deformation in shear zones and development of mylonites duringD2. Local flow instabilities generatedF2folds that were passively amplified by a combination of simple shear, coaxial strain and area change.D3involved a change to a regime with dominant coaxial deformation and a sub‐horizontal maximum shortening; it gave rise to upright or steeply inclined folds (F3). Development ofD3structures was heterogeneous and depended on the previous dip of the bedding andS1, the presence or emplacement of granitoids, the stacking of thrust sheets or the previous development of large faults bringing into contact rocks with different competence.D3structures are mainly concentrated in metapelitic areas and appear distributed in bands on several scales. On a small scale, tectonic banding appears associated with small folds as a result of pressure‐solution processes. In areas with sub‐verticalS1, later sub‐horizontal kink bands were formed by a vertical compression. Copyright © 2010 John Wiley & Sons, Ltd.
The role of the superior temporal sulcus and the mirror neuron system in imitation
Authors: Molenberghs Pascal , Brander Christopher , Mattingley Jason B. , Cunnington Ross 
Published: January 2010

AbstractIt has been suggested that in humans the mirror neuron system provides a neural substrate for imitation behaviour, but the relative contributions of different brain regions to the imitation of manual actions is still a matter of debate. To investigate the role of the mirror neuron system in imitation we used fMRI to examine patterns of neural activity under four different conditions: passive observation of a pantomimed action (e.g., hammering a nail); (2) imitation of an observed action; (3) execution of an action in response to a word cue; and (4) self‐selected execution of an action. A network of cortical areas, including the left supramarginal gyrus, left superior parietal lobule, left dorsal premotor area and bilateral superior temporal sulcus (STS), was significantly active across all four conditions. Crucially, within this network the STS bilaterally was the only region in which activity was significantly greater for action imitation than for the passive observation and execution conditions. We suggest that the role of the STS in imitation is not merely to passively register observed biological motion, but rather to actively represent visuomotor correspondences between one's own actions and the actions of others. Hum Brain Mapp, 2010. © 2010 Wiley‐Liss, Inc.
“Brain‐reading” of perceived colors reveals a feature mixing mechanism underlying perceptual filling‐in in cortical area V1
Authors: Hsieh Po‐Jang , Tse Peter U. 
Published: January 2010

AbstractVisual filling‐in occurs when a retinally stabilized object undergoes perceptual fading. As the term “filling‐in” implies, it is commonly believed that information about the apparently vanished object is lost and replaced solely by information arising from the surrounding background. Here we report multivoxel pattern analysis fMRI data that challenge this long‐held belief. When subjects view blue disks on a red background while fixating, the stimulus and background appear to turn a uniform purple upon perceptual fading, suggesting that a feature mixing mechanism may underlie color filling‐in. We find that ensemble fMRI signals in retinotopic visual areas reliably predict (i) which of three colors a subject reports seeing; (ii) whether a subject is in a perceptually filled‐in state or not; and (iii) furthermore, while subjects are in the perceptual state of filling‐in, the BOLD signal activation pattern in the sub‐areas of V1 corresponding to the location of the blue disks behaves as if subjects are in fact viewing a perceptually mixed color (purple), rather than the color of the disks (blue) or the color of the background (red). These results imply that the mechanism of filling‐in in stimuli in which figure and background surfaces are equated is a process of “feature mixing”, not “feature replacement”. These data indicate that feature mixing may involve cortical areas as early as V1. Hum Brain Mapp, 2010. © 2010 Wiley‐Liss, Inc.
Brain‐derived neurotrophic factor expression is increased in the hippocampus of 5‐HT2C receptor knockout mice
Authors: Hill Rachel A. , Murray Simon S. , Halley Paul G. , Binder Michele D. , Martin Sally J. , van den Buuse Maarten 
Published: January 2010

AbstractSeveral studies have suggested a close interaction between serotonin (5‐HT) and BDNF; however, little is known of the specific relationship between BDNF and the 5‐HT2C receptor. Therefore, in this study we investigated BDNF expression in 5‐HT2C receptor knockout mice (5‐HT2CKO). We also assessed functional consequences of any changes in BDNF using a behavioral test battery. Western blot analysis demonstrated a significant 2.2‐fold increase in the expression of the mature form of BDNF in 5‐HT2CKO mice when compared with wild‐type controls (WT) in the hippocampus (P = 0.008), but not frontal cortex or striatum. No differences in the expression of the pro‐BDNF isoform were found, and the ratio of mature/pro BDNF was significantly increased in 5‐HT2CKO (P = 0.003). BDNF mRNA expression in the hippocampus was not different between the genotypes. Hence, increased mature BDNF levels in 5‐HT2CKO hippocampus are most likely due to increased extracellular cleavage rates of pro‐BDNF to its mature form. Protein expression of the BDNF receptor, tropomycin‐related receptor B (TrkB), was also unchanged in the hippocampus, frontal cortex and striatum. With repeated training in a 10‐day win‐shift radial arm maze task, 5‐HT2CKO and WT showed similar decreases of the number of working memory and reference memory errors. In addition, no genotype specific differences were observed for passive or active avoidance learning. 5‐HT2CKO showed modest locomotor hyperactivity but no differences in tests for anxiety, sensorimotor gating, or depressive‐like behaviors; however, in the tail suspension test 5‐HT2CKO showed significantly reduced climbing (P < 0.05). In conclusion, loss of 5‐HT2C receptor expression leads to a marked and selective increase in levels of the mature form of BDNF in the hippocampus. Despite this marked increase, 5‐HT2CKO show only subtle behavioral changes. © 2010 Wiley‐Liss, Inc.
Endogenous nociceptin/orphanin‐fq in the dorsal hippocampus facilitates despair‐related behavior
Authors: Goeldner Celia , Reiss David , Kieffer Brigitte L. , Ouagazzal Abdel‐Mouttalib 
Published: January 2010

AbstractNociceptin/orphanin‐FQ (N/OFQ) peptide and its receptor (NOP: N/OFQ opioid peptide receptor) are highly expressed in the hippocampus, but their functional role remains poorly understood. We recently showed that hippocampal N/OFQ inhibits learning and memory abilities in mice. Here, we investigated whether the endogenous peptide also regulated emotional responses at the level of the hippocampus. Bilateral infusions of the selective NOP receptor antagonist, UFP‐101 (1–3 nmol/side), into the dorsal hippocampus produced antidepressant‐like effects in the mouse forced swim and tail suspension tests comparable with those obtained with the prototypical antidepressant, fluoxetine (10–30 mg/kg, intraperitoneal). In the light‐dark test, neither UFP‐101 (1–3 nmol/side) nor N/OFQ peptide (1–3 nmol/side) modified anxiety measures when injected at behaviorally active doses in the dorsal hippocampus. These findings show a clear dissociation in the involvement of hippocampal N/OFQ system in anxiety‐ and despair‐related behaviors. We conclude that the dorsal hippocampus is a brain region in which there is an important N/OFQ modulation of mnemonic processes and adaptive emotional responses associated to despair states. © 2010 Wiley‐Liss, Inc.
Overexpression of the oncogenic signal transducer Gab2 occurs early in breast cancer development
Authors: Fleuren Emmy D.G. , O'Toole Sandra , Millar Ewan K. , McNeil Catriona , Lopez‐Knowles Elena , Boulghourjian Alice , Croucher David R. , Schramek Daniel , Brummer Tilman , Penninger Josef M. , Sutherland Robert L. , Daly Roger J. 
Published: January 2010

AbstractGab2, a docking‐type signaling protein with demonstrated oncogenic potential, is overexpressed in breast cancer, but its prognostic significance and role in disease evolution remain unclear. Immunohistochemical detection of Gab2 in a large cohort of primary human breast cancers of known outcome revealed that while Gab2 expression was positively correlated with increased tumor grade, it did not correlate with disease recurrence or breast cancer‐related death in the total cohort or in patients stratified according to lymph node, estrogen receptor (ER) or HER2 status. Interestingly, analysis of a “progression series” that included premalignant and preinvasive breast lesions as well as samples of metastatic disease revealed that Gab2 expression was significantly enhanced in the earliest lesion examined, usual ductal hyperplasia, with a further increase detected in ductal carcinoma in situ (DCIS). Furthermore, expression was less in invasive cancers and lymph node metastases than in DCIS, but still higher than in normal breast. These findings indicate that while Gab2 expression is not prognostic in breast cancer, its role in early disease evolution warrants further analysis, as Gab2 and its effectors may provide targets for novel strategies aimed at preventing breast cancer development.
New implementations of MRCI in semiempirical frameworks
Authors: Lei Yibo , Suo Bingbing , Dou Yusheng , Wang Yubin , Wen Zhenyi 
Published: January 2010

AbstractMultireference configuration interaction with single and double excitations (MRCISD) as well as its analytic CI gradients has been implemented in the semiempirical framework. The hole‐particle symmetry and a mixed driven model for computing coupling coefficients have been used in the new code that allows us to perform MRCI and gradient calculations with higher efficiency and less storage requirements. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010
Calculation of chemical reaction energies using the AM05 density functional
Authors: Muller Richard P. , Mattsson Ann E. , Janssen Curtis L. 
Published: January 2010

AbstractWe present results that compare the accuracy of the AM05 density functional (Armiento and Mattsson, Phys Rev B 2005, 72, 085108; Mattsson et al., J Chem Phys 2008, 128, 084714) to a set of chemical reaction energies. The reactions were generated from the singlet species in the well‐known G2 test suite (Curtiss et al., J Chem Phys 1991; Curtiss et al., J Chem Phys 1997; 106, 1063). Our results show that, in general, the AM05 functional performs nearly as well as the other “pure” density functionals, but none of these perform as well as the hybrid B3LYP functional. These results are nonetheless encouraging because the AM05 functional arises from very simple assumptions, and does not require the calculation of the Hartree‐Fock exchange integrals. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010
Flexible protein‐protein docking based on Best‐First search algorithm
Authors: Noy Efrat , Goldblum Amiram 
Published: January 2010

AbstractWe developed a new high resolution protein‐protein docking method based on Best‐First search algorithm that loosely imitates protein‐protein associations. The method operates in two stages: first, we perform a rigid search on the unbound proteins. Second, we search alternately on rigid and flexible degrees of freedom starting from multiple configurations from the rigid search. Both stages use heuristics added to the energy function, which causes the proteins to rapidly approach each other and remain adjacent, while optimizing on the energy. The method deals with backbone flexibility explicitly by searching over ensembles of conformations generated before docking. We ran the rigid docking stage on 66 complexes and grouped the results into four classes according to evaluation criteria used in Critical Assessment of Predicted Interactions (CAPRI; “high,” “medium,” “acceptable,” and “incorrect”). Our method found medium binding conformations for 26% of the complexes and acceptable for additional 44% among the top 10 configurations. Considering all the configurations, we found medium binding conformations for 55% of the complexes and acceptable for additional 39% of the complexes. Introducing side‐chains flexibility in the second stage improves the best found binding conformation but harms the ranking. However, introducing side‐chains and backbone flexibility improve both the best found binding conformation and the best found conformation in the top 10. Our approach is a basis for incorporating multiple flexible motions into protein‐protein docking and is of interest even with the current use of a simple energy function. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010
The choice of internal coordinates in complex chemical systems
Authors: Németh Károly , Challacombe Matt , Van Veenendaal Michel 
Published: January 2010

AbstractThis article presents several considerations for the appropriate choice of internal coordinates in various complex chemical systems. The appropriate and black box recognition of internal coordinates is of fundamental importance for the extension of internal coordinate algorithms to all fields where previously Cartesian coordinates were the preferred means of geometry manipulations. Such fields range from local and global geometry optimizations to molecular dynamics as applied to a wide variety of chemical systems. We present a robust algorithm that is capable to quickly determine the appropriate choice of internal coordinates in a wide range of atomic arrangements. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010