bluuebunny/crossref_metadata_2025_split huggingface dataset:
Correlates of posttraumatic stress disorder symptoms in Marines back from war
Authors: Booth‐Kewley Stephanie , Larson Gerald E. , Highfill‐McRoy Robyn M. , Garland Cedric F. , Gaskin Thomas A. 
Published: January 2010

AbstractThe effect of combat and operational stress on the mental health of military personnel is a major concern. The objective of this study was to identify factors associated with possible posttraumatic stress disorder (PTSD). A questionnaire was completed by 1,569 Marines who deployed in support of conflicts in Iraq and Afghanistan (2002–2007). Using the PTSD Checklist with a cutoff score of 44, 17.1% of the sample screened positive for possible PTSD. Of 9 demographic and psychosocial factors examined in relation to PTSD, 4 were significant in a multivariate analysis: deployment‐related stressors, combat exposure, marital status, and education. Deployment‐related stressors had a stronger association with PTSD than any other variable. This is an important finding because deployment‐related stressors are potentially modifiable.
Traumatic stress in Japanese broadcast journalists
Authors: Hatanaka Miho , Matsui Yutaka , Ando Kiyoshi , Inoue Kako , Fukuoka Yoshiharu , Koshiro Eiko , Itamura Hidenori 
Published: January 2010

AbstractJob‐related traumatic stress experienced by broadcast journalists in Japan was investigated. A questionnaire inquiring about the most traumatic event they faced when covering the news and the Impact of Event Scale‐Revised (IES‐R) were administered to 270 journalist participants working for Japanese news companies. Of these, 6% met the IES‐R criterion for potential posttraumatic stress disorder (PTSD). Moreover, posttraumatic stress reactions at the time of the survey were strongly related to symptoms of stress experienced during the stressful assignment. The early assessment of stress symptoms in journalists that experience traumatic news coverage is important for preventing the development of PTSD symptoms.
Treatment with HELP‐apheresis in patients suffering from sudden sensorineural hearing loss: A prospective, randomized, controlled study
Authors: Bianchin Giovanni , Russi Gianpaolo , Romano Nicola , Fioravanti Paola 
Published: January 2010

AbstractObjectives/Hypothesis:This study's aim was to verify whether, in patients affected by sudden sensorineural hearing loss (SSHL) with high plasmatic levels of low‐density–lipoprotein (LDL) cholesterol and/or fibrinogen, the therapeutic approach with a single selective plasmapheresis (HELP‐apheresis) followed by 10 days of standard treatment (glycerol and dexamethazone) is more effective than 10 days of standard treatment.Study Design:Randomized, superiority study (difference ≥30%).Methods:One hundred thirty‐two patients were admitted to the trial and randomly allocated to two different arms; 60 were given standard treatment and 72 were treated with HELP‐apheresis plus standard treatment. Patients showed a value of LDL cholesterol >120 mg/dL and/or fibrinogen >320 mg/dL.Results:In the HELP‐apheresis plus standard therapy group, we observed a hearing recovery in 75% of the patients 24 hours after treatment and in 76.4% of the patients 10 days after treatment. Only 25% of the patients after 24 hours and 23.6% of the patients after 10 days showed no change. In the standard therapy group, the percentage of patients with hearing recovery was 41.7% after 24 hours and 45% after 10 days, whereas 58.3% after 24 hours and 55% after 10 days had no change.Conclusions:The analysis enabled us to consider HELP‐apheresis as the element that makes a difference in hearing recovery. In a specific group of patients, with alterations in cholesterol and/or fibrinogen, the HELP‐apheresis treatment is a further option available in SSHL therapy. Laryngoscope, 2010
Using In Silico Tools in a Weight of Evidence Approach to Aid Toxicological Assessment
Authors: Ellison Claire M. , Madden Judith C. , Judson Philip , Cronin Mark T. D. 
Published: January 2010

AbstractIntegrated testing strategies are an important and useful approach to reduce animal usage in toxicity testing. Increased usage of integrated testing strategies is foreseen in current chemical legislation, e.g. REACH. Skin sensitisation is a well studied endpoint and many in silico models have been developed for the prediction of the skin sensitising potential of chemicals. This paper discusses the use of the OECD (Q)SAR Application Toolbox, Derek for Windows, the CAESAR global model and SMARTS rules for reactivity within a weight of evidence approach to predict skin sensitisation. Conclusions drawn from a weight of evidence approach can be used within an integrated testing strategy to reduce the requirement for in vivo tests. Using all four models in this manner enabled 76% of the conclusive predictions made regarding the test data to be in agreement with the observed toxicities. In addition, using all four models in conjunction identified areas where further information is required, as confounding results were produced. The actual data requirements for an integrated testing strategy are discussed along with what considerations need to be made for the remaining compounds that were misclassified or for which the programs contradicted one another and a definitive conclusion could not be reached.
Attractors in Sequence Space: Agent‐Based Exploration of MHC I Binding Peptides
Authors: Jäger Natalie , Wisniewska Joanna M. , Hiss Jan A. , Freier Anja , Losch Florian O. , Walden Peter , Wrede Paul , Schneider Gisbert 
Published: January 2010

AbstractAnt Colony Optimization (ACO) is a meta‐heuristic that utilizes a computational analogue of ant trail pheromones to solve combinatorial optimization problems. The size of the ant colony and the representation of the ants’ pheromone trails is unique referring to the given optimization problem. In the present study, we employed ACO to generate novel peptides that stabilize MHC I protein on the plasma membrane of a murine lymphoma cell line. A jury of feedforward neural network classifiers served as fitness function for peptide design by ACO. Bioactive murine MHC I H‐2Kb stabilizing as well as nonstabilizing octapeptides were designed, synthesized and tested. These peptides reveal residue motifs that are relevant for MHC I receptor binding. We demonstrate how the performance of the implemented ACO algorithm depends on the colony size and the size of the search space. The actual peptide design process by ACO constitutes a search path in sequence space that can be visualized as trajectories on a self‐organizing map (SOM). By projecting the sequence space on a SOM we visualize the convergence of the different solutions that emerge during the optimization process in sequence space. The SOM representation reveals attractors in sequence space for MHC I binding peptides. The combination of ACO and SOM enables systematic peptide optimization. This technique allows for the rational design of various types of bioactive peptides with minimal experimental effort. Here, we demonstrate its successful application to the design of MHC‐I binding and nonbinding peptides which exhibit substantial bioactivity in a cell‐based assay.
Structuring Chemical Space: Similarity‐Based Characterization of the PubChem Database
Authors: Cincilla Giovanni , Thormann Michael , Pons Miquel 
Published: January 2010

AbstractThe ensemble of conceivable molecules is referred to as the Chemical Space. In this article we describe a hierarchical version of the Affinity Propagation (AP) clustering algorithm and apply it to analyze the LINGO‐based similarity matrix of a 500 000‐molecule subset of the PubChem database, which contains more than 19 million compounds. The combination of two highly efficient methods, namely the AP clustering algorithm and LINGO‐based molecular similarity calculations, allows the unbiased analysis of large databases. Hierarchical clustering generates a numerical diagonalization of the similarity matrix. The target‐independent, intrinsic structure of the database , derived without any previous information on the physical or biological properties of the compounds, maps together molecules experimentally shown to bind the same biological target or to have similar physical properties.
Forecasting CYP2D6 and CYP3A4 Risk with a Global/Local Fusion Model of CYP450 Inhibition
Authors: Ewing Todd , Feher Miklos 
Published: January 2010

AbstractThis work presents a method to utilize the ever‐expanding corporate collections of CYP450 inhibition data to forecast the future risk of compounds not yet synthesized. The global/local fusion method differs from existing QSAR methods, in that each prediction is derived from a custom‐built QSAR model, constructed on‐the‐fly, using a customized training set assembled for each prediction. It uses a consensus of global and local descriptor‐based models along with pharmacophore‐based fingerprint similarity to form a prediction and to assess the uncertainty of the prediction on a case‐by‐case basis. We also present a new forward prediction testing and validation scheme in which the corporate dataset is split chronologically, and predictions for a molecule are based on the pool of existing data available before the molecule is registered and tested. The validation accuracy of the CYP2D6 and CYP3A4 models approaches the underlying accuracy of the data, about 0.4 logIC50units standard error (or nearly 70%r2correlation) for the most confident predictions, and extends to about 0.6 logIC50units standard error (or under 30%r2correlation) for the least confident predictions. As a classification model for CYP2D6 and CYP3A4 activity, the validation accuracy is about 79% for predicted actives and 85% for predicted inactives, which is consistent with existing published models.
Probing Small‐Molecule Binding to the Liver‐X Receptor: A Mixed‐Model QSAR Study
Authors: Spreafico Morena , Smiesko Martin , Peristera Ourania , Rossato Gianluca , Vedani Angelo 
Published: January 2010

AbstractThe LXR model has been added in the VirtualToxLab, a fully automated technology that allows for the identification of the endocrine‐disrupting potential of drugs, chemicals and natural products. This protocol has then been applied to screen a series of 161 natural compounds probing their binding to the LXR. The results of the simulation were compared with experimental data (where available) and suggest that the LXR model can be applied to predict the binding affinity of existing or hypothetical compounds for screening purposes. The binding of 52 ligands towards the liver X receptors (LXRs) was identified trough docking to the three‐dimensional protein structure and quantified by multidimensional QSAR (mQSAR), an approach referred to as ‘mixed‐model QSAR’. The model was validated by the prediction of 17 external compounds (oxysterols) present neither in the training nor in the test set. The robustness of the model was verified by consensus scoring using a conceptually different methodology, and chance correlation was ruled out by a series of scramble tests.
Drug‐Target Networks
Authors: Vogt Ingo , Mestres Jordi 
Published: January 2010

AbstractFar from the traditional view of selective drug‐target interactions, the recent accumulation of large amounts of interaction data for small‐molecule drugs and protein targets requires innovative visualisation and analysis tools that are able to deal with what has become a truly complex system. In this context, network theory offers both a robust and illustrative framework to investigate drug‐target connections and has been swiftly and widely embraced by the chemical biology and molecular informatics communities. A survey of the most recent applications of drug‐target networks to detect cross‐pharmacology relationships among targets and to identify new targets for known drugs is provided. Finally, some of the current limitations are also discussed, including the actual completeness of interaction data and the information loss intrinsically associated with the one‐mode projection of drug‐target networks.
Transporter‐Mediated Efflux Influences CNS Side Effects: ABCB1, from Antitarget to Target
Authors: Broccatelli Fabio , Carosati Emanuele , Cruciani Gabriele , Oprea Tudor I. 
Published: January 2010

AbstractWe examined the relationship between sedation and orthostatic hypotension, two central side effects and ABCB1 transporter‐mediated efflux for a set of 64 launched drugs that are documented as histamine H1 receptor antagonists. This relationship was placed in the context of passive diffusion (estimated using LogP, the octanol/water partition coefficient), receptor affinity, and the adjusted therapeutic daily dose, in order to account for side effect variability. Within this set, CNS permeability was not dependent on passive diffusion, as no significant differences were found for LogPand its pH‐corrected equivalent, LogD74. Sedation and orthostatic hypotension can be explained within the framework of ABCB1‐mediated efflux and adjusted dose, while target potency has less influence. ABCB1, an antitarget for anticancer agents, acts in fact as a drug target for nonsedating antihistamines. An empirical set of rules, based on the incidence of these two side effects, target affinity and dose was used to predict efflux effects for a number of drugs. Among them, azelastine and mizolastine are predicted to be effluxed via ABCB1‐mediated transport, whereas aripiprazole, clozapine, cyproheptadine, iloperidone, olanzapine, and ziprasidone are likely to be noneffluxed.
Long‐term energy production of III–V triple‐junction solar cells on the Martian surface
Authors: Hoheisel R. , Philipps S. P. , Bett A. W. 
Published: January 2010

AbstractBased on theoretical considerations, optimum triple‐junction bandgap combinations are determined in order to achieve highest electrical energy production for a mission on the Martian surface. The solar cell structures analysed in this contribution are based on the GayIn1–yP, GaxIn1–xAs and Ge material system. A comparison of theoretical and already realised triple‐junction solar cell structures is presented. For the evaluation of long‐term electrical energy production, different geographic and climatic Martian scenarios are considered. Copyright © 2010 John Wiley & Sons, Ltd.
Detection of the voltage distribution in photovoltaic modules by electroluminescence imaging
Authors: Potthoff Torben , Bothe Karsten , Eitner Ulrich , Hinken David , Köntges Marc 
Published: January 2010

AbstractWe introduce an approach to determine the operating voltage of individual solar cells in photovoltaic (PV) modules by electroluminescence (EL) imaging. The highest EL signal of each solar cell is proportional to its operating voltage. Moreover the sum of all operating voltages equals the externally applied module voltage. Thus the operating voltage of individual solar cells is determined from the measured EL signal. The reliability of this relation is verified by measurements on specially prepared PV modules allowing us to measure the individual operating cell voltage. The experimentally measured cell voltages are deduced with an uncertainty of ±1% from an EL image.Moreover, the operating cell voltages determined from the EL image are used to calculate the module series resistance. Comparing experimentally determined values from the operating cell voltage and the total current flowing supplied to the module with calculated module series resistances using tabulated material and typical solar cell parameters, a very good correspondence is found. Copyright © 2010 John Wiley & Sons, Ltd.
Six‐element circuit for maximum power point tracking in photovoltaic‐motor systems with variable‐frequency drives
Authors: Driemeier C. , Zilles R. 
Published: January 2010

AbstractA low‐cost circuit was developed for stable and efficient maximum power point (MPP) tracking in autonomous photovoltaic‐motor systems with variable‐frequency drives (VFDs). The circuit is made of two resistors, two capacitors, and two Zener diodes. Its input is the photovoltaic (PV) array voltage and its output feeds the proportional‐integral‐derivative (PID) controller usually integrated into the drive. The steady‐state frequency–voltage oscillations induced by the circuit were treated in a simplified mathematical model, which was validated by widely characterizing a PV‐powered centrifugal pump. General procedures for circuit and controller tuning were recommended based on model equations. The tracking circuit presented here is widely applicable to PV‐motor system with VFDs, offering an efficient open‐access technology of unique simplicity. Copyright © 2010 John Wiley & Sons, Ltd.
Effects of using multi‐component electrolytes on the stability and properties of solar cells sensitized with simple organic dyes
Authors: Giannouli M. , Syrrokostas G. , Yianoulis P. 
Published: January 2010

AbstractIn this paper we present experimental results for electrochemical (dye‐sensitized) solar cells that were prepared in our laboratory in order to examine some of the major factors affecting the efficiency and the stability of such cells. Nanostructured TiO2 thin films were prepared and sensitized using an organic dye. For the purpose of this study three different types of electrolytes were developed: a standard‐type electrolyte containing potassium iodide and iodine in propylene carbonate (PC) and two novel, multi‐component electrolytes containing potassium iodide and iodine dissolved in varying mixtures of PC and EG (ethylene glycol). It was demonstrated that the combined properties of the two solvents in the multi‐component electrolytes enhance the efficiency and improve considerably the stability of the cells. Copyright © 2010 John Wiley & Sons, Ltd.
Efficiency (>15%) for thin‐film epitaxial silicon solar cells on 70 cm2 area offspec silicon substrate using porous silicon segmented mirrors
Authors: Kuzma‐Filipek I. , Nieuwenhuysen K.V. , Hoeymissen J.V. , Payo M.R. , Kerschaver E.V. , Poortmans J. , Mertens R. , Beaucarne G. , Schmich E. , Lindekugel S. , Reber S. 
Published: January 2010

AbstractWe report on the beneficial use of embedded segmented porous silicon broad‐band optical reflectors for thin‐film epitaxial silicon solar cells. These reflectors are formed by gradual increase of the spatial period between the layer segments, allowing for an enhanced absorption of low energy photons in the epitaxial layer. By combining these reflectors with well‐established solar cell processing by photolithography, a conversion efficiency of 15·2% was reached on 73 cm2 area, highly doped offspec multicrystalline silicon substrates. The corresponding photogenerated current densities (Jsc) were well above 31 mA/cm2 for an active layer of only 20 µm. Copyright © 2010 John Wiley & Sons, Ltd.
Comparative proteomics of human embryonic stem cells and embryonal carcinoma cells
Authors: Chaerkady Raghothama , Kerr Candace L. , Kandasamy Kumaran , Marimuthu Arivusudar , Gearhart John D. , Pandey Akhilesh 
Published: January 2010

AbstractPluripotent human embryonic stem cells (ESCs) can be differentiated in vitro into a variety of cells which hold promise for transplantation therapy. Human embryonal carcinoma cells (ECCs), stem cells of human teratocarcinomas, are considered a close but malignant counterpart to human ESCs. In this study, a comprehensive quantitative proteomic analysis of ESCs and ECCs was carried out using the iTRAQ method. Using two‐dimensional LC and MS/MS analyses, we identified and quantitated ∼1800 proteins. Among these are proteins associated with pluripotency and development as well as tight junction signaling and TGFβ receptor pathway. Nearly ∼200 proteins exhibit more than twofold difference in abundance between ESCs and ECCs. Examples of early developmental markers high in ESCs include β‐galactoside‐binding lectin, undifferentiated embryonic cell transcription factor‐1, DNA cytosine methyltransferase 3β isoform‐B, melanoma antigen family‐A4, and interferon‐induced transmembrane protein‐1. In contrast, CD99‐antigen (CD99), growth differentiation factor‐3, cellular retinoic acid binding protein‐2, and developmental pluripotency associated‐4 were among the highly expressed proteins in ECCs. Several proteins that were highly expressed in ECCs such as heat shock 27 kDa protein‐1, mitogen‐activated protein kinase kinase‐1, nuclear factor of κ light polypeptide gene enhancer in B‐cells inhibitor like‐2, and S100 calcium‐binding protein‐A4 have also been attributed to malignancy in other systems. Importantly, immunocytochemistry was used to validate the proteomic analyses for a subset of the proteins. In summary, this is the first large‐scale quantitative proteomic study of human ESCs and ECCs, which provides critical information about the regulators of these two closely related, but developmentally distinct, stem cells.
An integrated proteomics and transcriptomics reference data set provides new insights into the Bradyrhizobium japonicum bacteroid metabolism in soybean root nodules
Authors: Delmotte Nathanaël , Ahrens Christian H. , Knief Claudia , Qeli Ermir , Koch Marion , Fischer Hans‐Martin , Vorholt Julia A. , Hennecke Hauke , Pessi Gabriella 
Published: January 2010

AbstractBradyrhizobium japonicum, a gram‐negative soil bacterium that establishes an N2‐fixing symbiosis with its legume host soybean (Glycine max), has been used as a symbiosis model system. Using a sensitive geLC‐MS/MS proteomics approach, we report the identification of 2315 B. japonicum strain USDA110 proteins (27.8% of the theoretical proteome) that are expressed 21 days post infection in symbiosis with soybean cultivated in growth chambers, substantially expanding the previously known symbiosis proteome. Integration of transcriptomics data generated under the same conditions (2780 expressed genes) allowed us to compile a comprehensive expression profile of B. japonicum during soybean symbiosis, which comprises 3587 genes/proteins (43% of the predicted B. japonicum genes/proteins). Analysis of this data set revealed both the biases and the complementarity of these global profiling technologies. A functional classification and pathway analysis showed that most of the proteins involved in carbon and nitrogen metabolism are expressed, including a complete set of tricarboxylic acid cycle enzymes, several gluconeogenesis and pentose phosphate pathway enzymes, as well as several proteins that were previously not considered to be present during symbiosis. Congruent results were obtained for B. japonicum bacteroids harvested from soybeans grown under field conditions.
Substituent effect on the UV spectra of p‐disubstituted compounds XPh(CHCHPh)nY (n = 0, 1, 2)
Authors: Chen Guanfan , Cao Chenzhong 
Published: January 2010

AbstractThree parameters, ${\rm \sigma }_{\rm CC}^{\rm ex} $, ${\rm \sigma }_{\rm CC}^{\rm ex} ({\rm XY)}$ and $\upsilon_{{\rm max,}\,{\rm parent}} $, are developed to express the substituent effect and the effect of the parent molecular structure of p‐disubstituted compounds XPh(CHCHPh)nY (n = 0, 1, 2). The investigated result shows a good correlation between the UV absorption wavenumbers (υmax) and the three parameters for a diverse set of title compounds, and the correlation equation can be used to predict the UV absorption energy of compounds with the mentioned structure. This approach provides a new insight for the quantitative structure‐property relationship (QSPR) correlation of the UV absorption energy of p‐disubstituted homologues. Copyright © 2010 John Wiley & Sons, Ltd.