bluuebunny/crossref_metadata_2025_split huggingface dataset:
A POSS‐Based Supramolecular Amphiphile and Its Hierarchical Self‐Assembly Behaviors
Authors: Jiang Binbin , Tao Wei , Lu Xin , Liu Yong , Jin Haibao , Pang Yan , Sun Xiaoyi , Yan Deyue , Zhou Yongfeng 
Published: March 2012

AbstractA polyhedral oligomeric silsesquioxane (POSS)‐based supramolecular amphiphile is prepared from the host–guest inclusion complexation between a mono adamantane‐functionalized POSS (AD‐POSS) and a β‐cyclodextrin oligomer (P(β‐CD)). Assisted by the interface of H2O/toluene, the obtained supramolecular hybrids self‐assemble into stable hollow nanospheres with thick walls. These hollow nanospheres aggregate together into a sphere layer through a spin coating technique, which then further transforms into a thin porous film containing nanometer‐scale holes. The hollow nanospheres have a low cytotoxicity. The in vitro cell culture indicates the nanoporous films promote adhesion and proliferation of cells. The self‐assembly morphologies and structures have been carefully characterized by SEM, TEM, AFM, DLS, XPS and water‐contact angle measurements, and the self‐assembly mechanism has also been discussed.
Statistical approach for forecasting road surface temperature
Authors: Kršmanc Rok , Slak Alenka Šajn , Demšar Janez 
Published: March 2012

ABSTRACTSnow and ice make road conditions and use difficult and represent a major challenge for the winter road maintenance service. Optimizing winter maintenance service and safety thus requires accurate short‐term forecasts of the meteorological state of the roads. The most common approach to forecasting road conditions is an energy balance model based on a one‐dimensional diffusion equation. Physical models can predict the road surface temperature, which is the most important parameter for determining the road surface condition (e.g. dry, wet, ice, snow). However, such models can show a large degree of error at sites where physical processes are too complex to be simulated correctly. To solve this problem, physical models are often combined with statistical approaches. This paper proposes a purely statistical method for forecasting road surface temperature based on stepwise linear regression analysis with appropriate selection of the input parameters and separate models for different time intervals. The method is tested on data from several Slovenian road weather stations. Its accuracy is comparable to or better than that of physical models.
Consensus Computational Ligand‐Based Design for the Identification of Novel Modulators of Human Estrogen Receptor Alpha
Authors: McKay Paul B. , Fayne Darren , Horn Hans W. , James Timothy , Peters Martin B. , Carta Giorgio , Caboni Laura , Nevin Daniel K. , Price Trevor , Bradley Geoff , Williams D. Clive , Rice Julia E. , Lloyd David G. 
Published: March 2012

AbstractWe describe the first targeted validation of fFLASH, a molecular similarity program from IBM that has been previously proposed as suitable for the virtual screening (VS) of compound libraries based on explicit 3D flexible superimpositions, as part of its deployment within a novel consensus ligand‐based virtual screening cascade. A virtual screening protocol using fFLASH for the human estrogen receptor alpha (ERα) was advanced and benchmarked against screens completed using established commercial screening softwares – Catalyst and ROCS. The optimised protocol was applied to a ∼6000 member physical screening collection and virtual ‘hits’ sourced and biologically assayed. The approach identified a novel, potent and highly selective partial antagonist of the ERα. This study firstly validates the clique detection algorithm utilised by fFLASH and secondly, emphasises the benefits of the consensus approach of employing more than one program in a VS protocol.
Towards a Realistic Representation in Surface‐Based Pseudoreceptor Modeling: a PDB‐Wide Analysis of Binding Pockets
Authors: Wilson Gregory L. , Lill Markus A. 
Published: March 2012

AbstractSurface‐based pseudoreceptor methods are expansions of 3D‐QSAR techniques placing physico‐chemical information onto a 3D surface surrounding a set of aligned compounds that bind into the same binding site of a common protein target. With this mapping pseudoreceptor methods attempt to create models of the target protein binding site around the ligand ensemble. The surface points of the pseudoreceptor model are typically independent descriptors and property mapping onto the surface points is prone to overfitting. In this article, we developed surface descriptors based on 2D Gaussian functions that can model the physico‐chemical properties of binding sites of proteins. Binding pocket surfaces of a large set of experimentally determined protein‐ligand complex structures are analyzed and 2D Gaussian functions are used to fit the surface properties. The fitted property values differ from the original values on average by 15–25 %, and on average six Gaussian functions are necessary to model each surface property. These descriptors allow for a realistic representation of the binding site and will limit the number of descriptors used throughout the QSAR optimization phase.
What are the causes and consequences of bladder overdistension?: ICI‐RS 2011
Authors: Madersbacher Helmut , Cardozo Linda , Chapple Christopher , Abrams Paul , Toozs‐Hobson Philip , Young John S. , Wyndaele Jean‐Jacques , De Wachter Stefan , Campeau Lysanne , Gajewski Jerzy B. 
Published: March 2012

AbstractAimsTo report the outcome of the think tank on prolonged bladder overdistension from the 3rd ICI‐RS meeting.MethodsProlonged bladder overdistension was discussed after acute urinary retention, its terminology, its prevalence, pathophysiology, and consequences, as well as prophylactic and therapeutic aspects.ResultsAcute prolonged bladder overdistension (ApBO) is a consequence of undetected or inadequately treated acute retention, and is mostly due to regional anesthesia, prolonged childbirth, or extensive surgery. Currently, there is no agreed terminology. A primary, temporary neurogenic detrusor dysfunction causing retention is associated with decreased or absent bladder sensation therefore patients do not complain, and management is delayed. Therapeutically, the first intervention is to drain the bladder. Recovery depends on whether reversible or irreversible damage has occurred. There are no good data to support the use of drugs or sacral neuromodulation. Intravesical electrostimulation is the only treatment that has specifically addressed this problem with encouraging results. There are no recent reports on the effect of surgery for myogenic bladder damage.ConclusionApBO is an important, but often unrecognized medical complication. There is a need for defining the terminology, for studies to record the incidence of different types of bladder overdistension, and to establish management strategies. Apart from clean intermittent self catheterizaiton (CIC) there are no data justifying pharmacological or other therapies. Therefore, prevention is of paramount importance and there is a need to develop and test preventative strategies, which should then be incorporated in surgical registries. Neurourol. Urodynam. 31:317–321, 2012. © 2012 Wiley Periodicals, Inc.
Prenatal diagnosis of Down syndrome: a systematic review of termination rates (1995–2011)
Authors: Natoli Jaime L. , Ackerman Deborah L. , McDermott Suzanne , Edwards Janice G. 
Published: March 2012

ABSTRACTObjectiveThe objective of this study was to review the published literature on pregnancy termination following a prenatal diagnosis of Down syndrome in the United States.MethodA systematic search of US English‐language articles (1995–2011) was conducted to identify primary research studies that reported data for pregnancies with definitive prenatal diagnosis of Down syndrome with subsequent pregnancy termination. Studies that provided indirect estimates of pregnancy termination, such as mathematical models, were excluded. The weighted mean termination rate was calculated across studies.ResultsTwenty‐four studies were accepted. The weighted mean termination rate was 67% (range: 61%–93%) among seven population‐based studies, 85% (range: 60%–90%) among nine hospital‐based studies, and 50% (range: 0%–100%) among eight anomaly‐based studies. Evidence suggests that termination rates have decreased in recent years. Termination rates also varied with maternal age, gestational age, and maternal race/ethnicity.ConclusionThis systematic review presents the largest synthesis of United States data on termination rates following a prenatal diagnosis of Down syndrome. Evidence suggests that termination rates are lower than noted in a previous review that was based on less contemporary studies and had an international focus. Heterogeneity across studies suggests that a summary termination rate may not be applicable to the entire US population. © 2012 John Wiley & Sons, Ltd.
Effect of parity and fetal sex on placental and luteal hormones during early first trimester
Authors: Järvelä Ilkka Y. , Žáčková Tamara , Laitinen Päivi , Ryynänen Markku , Tekay Aydin 
Published: March 2012

ABSTRACTObjectiveEarlier studies have shown that maternal hormone secretion during late first or second trimester may be affected by gravidity. We examined the luteoplacental hormone secretion during 5–11 weeks of gestation in relation to gravidity.MethodForty‐one naturally conceived pregnancies underwent weekly assessment of serum human chorionic gonadotrophin, progesterone and 17‐OH progesterone, estradiol, testosterone, and pregnancy‐associated plasma protein A levels. In addition, the volume and the vasculature of the dominant ovary with corpus luteum were assessed with the use of a 3‐dimensional power Doppler ultrasonography. Areas under the curve for hormonal and ultrasonographic parameters were calculated.ResultsTwenty‐two out of the 41 women were pregnant for the first time. All the pregnancies were uncomplicated and resulted in term deliveries of appropriately grown newborns. During pregnancy weeks 5–11, the secretion (area under the curve) of human chorionic gonadotrophin (6.54 ± 0.03 vs 6.39 ± 0.05, p = 0.010), progesterone (3.49 ± 0.02 vs 3.36 ± 0.03, p = 0.003), and 17‐OH progesterone (2.73 ± 0.03 vs 2.62 ± 0.03, p = 0.013) were higher in primigravid than in multigravid women. No other differences were detected between primigravid and multigravid women.ConclusionThe placental function already differs between primigravid and multigravid women during the first weeks of pregnancy, which reflects the corpus luteal function. © 2012 John Wiley & Sons, Ltd.
Fetal heart disease and interruption of pregnancy: factors influencing the parental decision‐making process
Authors: Chenni N. , Lacroze V. , Pouet C. , Fraisse A. , Kreitmann B. , Gamerre M. , Boubli L. , D'Ercole C. 
Published: March 2012

ABSTRACTObjectiveTo identify factors influencing parental decision when a fetal cardiac disease is diagnosed.MethodAll pregnancies with fetal cardiac abnormalities diagnosed at three academic hospitals of Marseille, France, between 2004 and 2008, were retrospectively studied. The association between maternal and fetal variables (maternal age, parity, ethnicity, gestational age at diagnosis, nuchal translucency, fetal gender, chromosomal and extra cardiac abnormalities, and severity of the cardiopathy) and parental decision was tested using univariate and multivariate statistical methodsResultsOne hundred eighty‐eight cases of fetal cardiac disease were analysed, of which 63 were interrupted pregnancies (IP) and 125 continued pregnancies (CP). Four factors were important in the parental decision‐making process: the severity of cardiac malformation, the ethnic origin of the parents, the gestational age at diagnosis and the chromosomal abnormalities.ConclusionCounselling of parents following the diagnosis of a congenital heart disease should take into account that, in addition of the severity of the congenital heart disease (CHD), ethnicity, gestational age at diagnosis and chromosomal abnormalities influence parental decision regarding pregnancy continuation or interruption. © 2012 John Wiley & Sons, Ltd.
Screening for pre‐eclampsia by using changes in uterine artery Doppler indices with advancing gestation
Authors: Napolitano Raffaele , Melchiorre Karen , Arcangeli Tiziana , Dias Tiran , Bhide Amar , Thilaganathan Basky 
Published: March 2012

ABSTRACTObjectiveThe aim of the study was to assess the relationship of changes in uterine artery (UtA) Doppler pulsatility indices (PI) between first and second trimesters and the subsequent development of pre‐eclampsia.MethodsA retrospective study of singleton pregnancies undergoing both first and second trimesters UtA Doppler screening between 2002 and 2009 was conducted. Multiples of median of UtA Doppler PI were used for developing indices describing UtA changes between the two trimesters. Receiver‐operating characteristics curves (ROC) were calculated for multiple comparisons.ResultsThree thousand five hundred sixty women had UtA Doppler screening in the first and second trimesters. Eleven women were excluded because of termination of pregnancy before 24 weeks. Out of the 3549 women recruited, 126 developed Pre‐eclampsia (PE; 22 early PE delivered <34 weeks and 41 preterm PE delivered <37 weeks). The best index for predicting pre‐eclampsia was the difference between the mean second trimester and mean first trimester UtA PI (areas under the ROC for early PE and preterm PE of 0.851 and 0.786, respectively).ConclusionChanges of UtA resistance between the first and second trimesters can be calculated as the difference between UtA PI at these gestations. The data of this study demonstrate that the difference in mean PI is the best index in predicting early PE and preterm PE. Copyright © 2012 John Wiley & Sons, Ltd.
Influence of annealing treatments on the essential work of fracture of biaxially drawn poly(ethylene terephthalate)
Authors: Vu Hong‐Nga , Gauthier Catherine , Lame Olivier , Cavaillé Jean‐Yves 
Published: March 2012

AbstractThe biaxial sequential stretching process of poly(ethylene terephthalate) produces films with a fibrillar microstructure in which fibrils are parallel to the transverse extrusion direction. The mechanical properties of such films are strongly anisotropic due to both the orientation of crystallites and the properties of the intrafibrillar and interfibrillar amorphous phases. The idea is to modulate the properties of the amorphous phase without altering the fibrillar structure by annealing treatments. The morphology (crystallinity and orientation of the crystalline phase) of the annealed films is characterized and their mechanical properties (tensile tests and essential work of fracture) are tested in the longitudinal direction (parallel to the micro fibrils) and in the transverse direction (perpendicular to the micro fibrils). The crystalline phase orientation is the key parameter governing modulus anisotropy. Concerning crack propagation, annealing treatments lead to opposite evolution of the specific essential work of fracture parameter (we) in the longitudinal and transverse directions. Thus, it is possible to erase fracture propagation anisotropy through an adequate annealing treatment. Copyright © 2012 Society of Chemical Industry
Chemical modification of cellulose acetate by allylation and crosslinking with siloxane derivatives
Authors: Stiubianu George , Nicolescu Alina , Nistor Alexandra , Cazacu Maria , Varganici Cristian , Simionescu Bogdan C 
Published: March 2012

AbstractA new pathway to cellulose–siloxane hybrid materials was investigated. Allylated cellulose was prepared by chemical modification of cellulose acetate using three different procedures and was crosslinked afterwards by hydrosilylation in the presence of Karstedt's catalyst. Poly[dimethyl(methyl‐H)siloxane] with 25 mol% SiH side groups and 1,1,3,3‐tetramethyldisiloxane were used as crosslinking agents in different ratios as regards the unsaturated component. The occurrence of the reaction was verified using Fourier transform infrared spectrometry following the reduction until disappearance of bands corresponding to SiH and CC bonds with the formation of new SiC bonds that led to the crosslinking of the cellulose derivative. The reaction products were processed as films that were insoluble in common solvents. Surface (static contact angle, water vapour sorption capacity and swelling in various solvents), mechanical and thermal properties of the networks processed as films were investigated and the results were correlated with the reactant ratios. The crosslinking density was determined based on differential scanning calorimetry data. Copyright © 2012 Society of Chemical Industry
The Effect of O2 in a Humid O2/N2/NOx Gas Mixture on NOx and N2O Remediation by an Atmospheric Pressure Dielectric Barrier Discharge
Authors: Teodoru Steluta , Kusano Yukihiro , Bogaerts Annemie 
Published: March 2012

AbstractA numerical model for NxOy remediation in humid air plasma produced with a dielectric barrier discharge at atmospheric pressure is presented. Special emphasis is given to NO2 and N2O reduction with the decrease of O2 content in the feedstock gas. A detailed reaction mechanism including electronic and ionic processes, as well as the contribution of radicals and excited atomic/molecular species is proposed. The temporal evolution of the densities of NO, NO2 and N2O species, and some other by‐products, is analyzed, and the major pathways for the NxOy remediation are discussed for one pulse. Subsequently, simulations are presented for a multi‐pulses case, where three O2 contents are tested for optimization of the remediation process. It is found that when the gas mixture O2/N2/H2O/NOx has no initial O2 content, the best NOx and N2O remediation is achieved.magnified image
The extension peptide of plant ferritin from sea lettuce contributes to shell stability and surface hydrophobicity
Authors: Masuda Taro , Morimoto Shin‐Ichiro , Mikami Bunzo , Toyohara Haruhiko 
Published: March 2012

AbstractPlant ferritins have some unique structural and functional features. Most of these features can be related to the plant‐specific “extension peptide” (EP), which exists in the N‐terminus of the mature region of a plant ferritin. Recent crystallographic analysis of a plant ferritin revealed the structure of the EP, however, two points remain unclear: (i) whether the structures of well‐conserved EP of plant ferritins are common in all plants, and (ii) whether the EP truly contributes to the shell stability of the plant ferritin oligomer. To clarify these matters, we have cloned a green‐plant‐type ferritin cDNA from a green alga, Ulva pertusa, and investigated its crystal structure. Ulva pertusa ferritin (UpFER) has a plant‐ferritin‐specific extension peptide composed of 28 amino acid residues. In the crystal structure of UpFER, the EP lay on and interacted with the neighboring threefold symmetry‐related subunit. The amino acid residues involved in the interaction were very highly conserved among plant ferritins. The EPs masked the hydrophobic pockets on the ferritin shell surface by lying on them, and this made the ferritin oligomer more hydrophilic. Furthermore, differential scanning calorimetric analysis of the native and its EP‐deletion mutant suggested that the EP contributed to the thermal stability of the plant ferritin shell. Thus, the shell stability and surface hydrophobicity of plant ferritin were controlled by the presence or absence of the plant‐ferritin‐specific EP. This regulation can account for those processes such as shell stability, degradation, and association of plant ferritin, which are significantly related to iron utilization in plants.
Spectroscopic properties of Nd:Sr3Gd2(BO3)4
Authors: Zhang Yan , Wang Guofu 
Published: March 2012

AbstractSingle crystals of Nd:Sr3Gd2(BO3)4 were grown by the Czochralski technique. The polarized absorption, polarized fluorescence spectra, and fluorescence decay curve of Nd:Sr3Gd2(BO3)4 crystals were measured at the room temperature. The intensity parameters Ωλ (λ = 2, 4, 6), spontaneous transition probabilities, the branching ratios, the radiative lifetime, and fluorescence quantum efficient were obtained by means of the Judd–Ofelt (J–O) theory. The stimulated emission cross‐sections of the important laser transitions have been calculated by the Fuchtbauer–Landenburg (F–L) method. The relation between crystal structure and optical properties is discussed. These results indicate that Nd:Sr3Gd2(BO3)4 crystal is a promising candidate for a solid‐state laser material.
A fourth polymorph in the family of BEDT‐TTF salts with thiocyanatocuprate(I) anions: (BEDT‐TTF)4Cu3(NCS)5
Authors: Schlueter John A. , Geiser Urs , Wang Hau H. , Manson Jamie L. 
Published: March 2012

AbstractA new crystallographic modification was found in the family of BEDT‐TTF salts containing thiocyanatocuprate(I) anions. The cation radical salt crystallizes in the P${\bar {1}}$ space group with a = 8.2720(9) Å, b = 19.099(2) Å, c = 43.758(5) Å, α = 81.088(4)°, β = 87.253(4)°, γ = 83.790(4)°, V = 6786.2(13) Å3 at 150 K. The BEDT‐TTF radical cations pack in an α‐type motif, but every four columns, there is a slip in the layer. Where this slip occurs, the stacks are coupled in a β″ manner. The material exhibits semiconductive behavior with an activation energy of 0.13 eV above 250 K and 0.22 eV below.magnified image
Packing motif of the (BEDT‐TTF)4Cu3(NCS)5 structure.
Prevalence of first‐order kinetics in thermoluminescence materials: An explanation based on multiple competition processes
Authors: Pagonis Vasilis , Kitis George 
Published: March 2012

AbstractTypical materials used in thermoluminescence (TL) dosimetry exhibit the following common characteristics: (i) the temperature of glow peak maximum of individual glow peaks remains practically constant over a wide dose range, (ii) there are no systematic changes in the glow curve shapes with the irradiation dose, and (iii) higher order kinetics is rarely seen in dosimetric materials, while first‐order kinetics is a common occurrence in experimental TL work. Theoretical explanation of these experimental characteristics is an open topic of TL research. In the present work these three characteristics are studied by using several models of increasing complexity. The simplest model studied is based on the empirical analytical general order (GO) expressions, followed by two commonly used models, the well‐known one trap one recombination center models (OTOR) and the interactive multiple trap system (IMTS). Previous researchers have studied the behavior of these models using arbitrary values of the kinetic parameters in the models, and by varying these parameters within limited physically reasonable ranges. In this paper, a new method of analyzing the results from such models is presented, in which the average behavior of real dosimetric materials is simulated by allowing simultaneous random variations of the kinetic parameters, within several orders of magnitude. The simulation results lead to the conclusion that the presence of many competitive processes during the heating stage of TL, may be correlated to the remarkable stability of the glow curve shapes exhibited by most materials, and to the prevalence of first‐order kinetics. This correlation is demonstrated further by a series of simulations in which the number of competitor traps is increased systematically, by adding up to 12 competitor traps in the IMTS model. As the number of competitor traps increases, the average behavior of the TL glow curves tends progressively toward first‐order kinetics, and this in turn results in very small average variations in the shape of the TL glow peak. The simulation results in this paper provide a convincing demonstration and explanation of the stability of the shape of TL glow curves in dosimetric materials, and for the prevalence of first‐order kinetics in TL.