bluuebunny/crossref_metadata_2025_split huggingface dataset:
On the Relative Merits of Equilibrium and Non‐Equilibrium Simulations for the Estimation of Free‐Energy Differences
Authors: Daura Xavier , Affentranger Roman , Mark Alan E. 
Published: November 2010

AbstractThe possibility of estimating equilibrium free‐energy profiles from multiple non‐equilibrium simulations using the fluctuation–dissipation theory or the relation proposed by Jarzynski has attracted much attention. Although the Jarzynski estimator has poor convergence properties for simulations far from equilibrium, corrections have been derived for cases in which the work is Gaussian distributed. Here, we examine the utility of corrections proposed by Gore and collaborators using a simple dissipative system as a test case. The system consists of a single methane‐like particle in explicit water. The Jarzynski equality is used to estimate the change in free energy associated with pulling the methane particle a distance of 3.9 nm at rates ranging from ∼0.1 to 100 m s−1. It is shown that although the corrections proposed by Gore and collaborators have excellent numerical performance, the profiles still converge slowly. Even when the corrections are applied in an ideal case where the work distribution is necessarily Gaussian, performing simulations under quasi‐equilibrium conditions is still most efficient. Furthermore, it is shown that even for a single methane molecule in water, pulling rates as low as 1 m s−1 can be problematic. The implications of this finding for studies in which small molecules or even large biomolecules are pulled through inhomogeneous environments at similar pulling rates are discussed.
Biradicaloid Character of Thiophene‐Based Heterophenoquinones: The Role of Electron–Phonon Coupling
Authors: Fazzi Daniele , Canesi Eleonora V. , Negri Fabrizia , Bertarelli Chiara , Castiglioni Chiara 
Published: November 2010

AbstractThe quinoidal versus biradicaloid character of the ground state of a series of thiophene‐based heterophenoquinones is investigated with quantum‐chemical calculations. The role of the ground‐state electronic character on molecular structure and vibrational properties is emphasized. The vibrational activities are experimentally determined and their analysis is performed by taking advantage of the definition of a collective vibrational coordinate (the magnified image coordinate) maximizing the electron–phonon coupling, and connecting the quinoid and the aromatic biradicaloid resonance structures. The combined experimental and computational investigation supports the biradicaloid nature of the longer oligomers. The modulation of Raman intensities and frequency dispersion, experimentally observed by increasing the length of the chromophore, is shown to be reproduced well by model calculations on a single chromophore as a function of geometry displacements along the magnified image‐mode. These results underline the role of electron–phonon coupling in governing the structure–property relationship of highly conjugated organic compounds, underscoring the similarity of thiophene heterophenoquinone systems with other, more classical, oligophenylene and oligothiophene derivatives.
The Origin and Dynamics of Soft X‐Ray‐Excited Optical Luminescence of ZnO
Authors: Armelao Lidia , Heigl Franziskus , Brunet Sophie , Sammynaiken Ramaswami , Regier Tom , Blyth Robert I. R. , Zuin Lucia , Sankari Rami , Vogt Johannes , Sham Tsun‐Kong 
Published: November 2010

AbstractThe distinct optical emission from ZnO materials, nanoneedles and microcrystallites synthesized with different sizes and morphologies by a flow deposition technique, is investigated with X‐ray excited optical luminescence (XEOL) and time‐resolved X‐ray excited optical luminescence (TR‐XEOL) from a synchrotron light source at the O K and Zn L3,2 edges. The innovative use of XEOL, allowing site‐specific chemical information and luminescence information at the same time, is fundamental to provide direct evidence for the different behaviour and the crucial role of bulk and surface defects in the origin of ZnO optical emission, including dynamics. XEOL from highly crystalline ZnO nanoneedles is characterized by a sharp band‐gap emission (∼380 nm) and a broad red luminescence (∼680 nm) related to surface defects. Luminescence from ZnO microcrystallites is mostly dominated by green emission (∼510 nm) associated with defects in the core. TR‐XEOL experiments show considerably faster decay dynamics in nanoneedles compared to microcrystallites for both band‐gap emission and visible luminescence. Herein we make a fundamental step forward correlating for the first time the interplay of size, crystallinity, morphology and excitation energy with luminescence from ZnO materials.
Complex spatial networks in application
Authors: Evans Andrew J. 
Published: November 2010

AbstractThe last five years has seen a considerable growth in the application of graph and network theory to “real‐world” networks. Many of these networks are “spatial” in that their form and dynamics are limited by the distance between nodes in Euclidian space. This paper reviews some of the advances in the analysis of such real‐world networks, highlights the continuing difficulties involved, and points to areas that need further work before a network analysis can become a standard field of application for those wishing to understand and predict real‐world systems. © 2010 Wiley Periodicals, Inc. Complexity 16: 11–15, 2010
The cytologic findings in choroid plexus carcinoma: Report of a case with differential diagnosis
Authors: Savage Natasha M. , Crosby John H. , Reid‐Nicholson Michelle D. 
Published: November 2010

AbstractChoroid plexus carcinoma is a rare tumor of the choroid plexus that shows frank cytologic features of malignancy including frequent mitoses, increased cellularity, nuclear pleomorphism, loss of papillary architecture, and necrosis. It occurs predominantly in the pediatric population and is associated with a poor prognosis. We report the cerebrospinal fluid and intraoperative squash preparation cytologic findings of a case of choroid plexus carcinoma arising in the lateral ventricle of a 16‐year‒old girl who developed tumor recurrence in cerebrospinal fluid 6 years after initial resection. To the best of our knowledge, there are only a few reports in the English literature describing the cytologic features of choroid plexus carcinoma. Relevant differentials and the usefulness of ancillary studies in diagnosis are also discussed. Diagn. Cytopathol. 2012. © 2010 Wiley Periodicals, Inc.
Papanicolaou's nebular cells are related to HPV infection and HSIL
Authors: Roeters Anne M.E. , Boon Mathilde E. , van Haaften Maarten , Vernooij Floor , Romke Bontekoe Tj. , Heintz, A. Peter M. 
Published: November 2010

AbstractMetaplastic cells with nebular cytoplasmic changes in the cervical smear are classified in the Dutch coding system for cervical screening as KOPAC O8 cells. Since these nebulated cells are already documented by Papanicolaou, we refer to these cells as Papanicolaou's nebular cells.We examined the simultaneous presence of these characteristic metaplastic cells and high‐grade squamous intraepithelial lesion (HSIL) in a population‐based data base from January 1991 and December 1996.The odds ratio (OR) of nebular cells concurring with HSIL increases with age. For the age cohort 30 years, the OR was 7.8 with a 95% confidence interval (CI) of 4.4–13.9. For the age cohort 60 years, the OR was 35.3 with a 95% CI of 7.8–159.2. Aiming to determine the nature of these nebular metaplastic cells, we performed Chlamydia and HPV PCR on 587 and 1,483 smears, respectively. With an OR of 0.9 [0.3–2.4] it is unlikely that Chlamydia plays a role in the appearance of these nebular cells in the smear. This study shows that with an OR of 5.9 [1.7–21.3] HPV is not only related to large koilocytosis but also to a nebular change of small metaplastic cells.This study reports that nebular changes of small metaplastic cells are related to cervical cancer and to HPV infection. Diagn. Cytopathol. 2012. © 2010 Wiley Periodicals, Inc.
HSIL, epithelial cell abnormality‐adjusted workload, and the Thinprep imaging system
Authors: Renshaw Andrew A. , Elsheikh Tarik M. 
Published: November 2010

AbstractPrevious studies have suggested that the sensitivity of the ThinPrep Imaging System (TIS) for high‐grade intraepithelial lesion (HSIL) and worse may be decreased at workloads above 100 slides/day. On the other hand, at a threshold of atypical squamous cells of undetermined significance (ASCUS) and above, sensitivity of the TIS appears to more closely correlated with epithelial cell abnormality (ECA)‐adjusted workload (ECA rate × actual slides/day) rather than total workload. We sought to determine if the sensitivity of the TIS for HSIL could also be shown to be correlated with ECA‐adjusted workload. The change in sensitivity for HSIL from manual screening to TIS screening consistently correlated negatively with ECA‐adjusted workload both in the original Food and Drug Administration trial study and in independent studies available in the literature. Both sources suggest that sensitivity near 100% can be achieved with ECA‐adjusted workloads of 5–7 slides/day. For a laboratory with an ECA rate of 10%, this represents a total workload of 50–70 slides/day. We conclude that measuring the ECA‐adjusted workload is a valuable method to assess workload for the ThinPrep Imaging System. Diagn. Cytopathol. 2012. © 2010 Wiley Periodicals, Inc.
Primary leiomyosarcoma of the prostate with lung metastasis: Report of a case diagnosed by fine‐needle aspiration cytology
Authors: Barwad Adarsh , Khandelwal Niranjan , Vyas Sameer , Gogoi, Dhrubajyoti , Dey Pranab 
Published: November 2010

AbstractProstate leiomyosarcoma is an extremely rare and highly aggressive neoplasm that accounts for less than 0.1% of primary prostate malignancies. Herein, we present a patient with primary leiomyosarcoma of the prostate with lung metastasis diagnosed primarily on fine‐needle aspiration cytology. Characteristic cytological features such as small fascicles of spindle cells with blunt‐ended nuclei, positivity for desmin and smooth muscle actin along with the radiological features are helpful in the correct diagnosis. Diagn. Cytopathol. 2010. © 2010 Wiley‐Liss, Inc.
The decrement in circulating endothelial progenitor cells (EPCs) in type 2 diabetes is independent of the severity of the hypoadiponectemia
Authors: Li Mingfang , Ho Jenny C. Y. , Lai Kevin W. H. , Au Karen K. W. , Xu Aimin , Cheung Bernard M. Y. , Lam Karen S. L. , Tse Hung‐Fat 
Published: November 2010

AbstractBackgroundType 2 diabetes mellitus (DM) is associated with a decreased level of circulating endothelial progenitor cells (EPCs) and adiponectin. Experimental studies suggest a potential link between hypoadiponectinaemia and the depletion of the EPC level. This study investigated the relationships between adiponectin level and EPC in patients with type 2 DM.MethodsA total of 95 type 2 DM patients (58.5 ± 8.8 years, 42 men) and 95 age‐ and sex‐matched healthy controls were recruited. Circulating EPC levels were determined by flow cytometry using CD133+, CD34+, CD133+/KDR+ and CD34+/KDR+ as surface markers. Plasma adiponectin levels were measured by enzyme‐linked immunosorbent assay. EPC function was studied by in vitro tube formation and migration assay.ResultsThe levels of CD133+ (p < 0.001) and CD133+/KDR+ (p < 0.001) EPCs were independently associated with the presence of type 2 DM. The levels of CD34+ (p = 0.004) and CD34+/KDR+ (p = 0.013) EPCs were independently associated with haemoglobin A$_{\rm{1c}}$. Nevertheless, there was no relationship between the number of EPCs and adiponectin level. Tube formation assay showed impaired pro‐angiogenic function of EPC in DM patients compared with controls (p = 0.007). Interestingly, adiponectin supplementation (5 µg/mL) increased tube formation by 17.6% in EPCs from DM patients (p = 0.002). It also significantly enhanced cell migration by 35.9% in EPCs from DM patients (p = 0.01).ConclusionsWe detected no relationship between the reduction in the level of EPC and in the level of total adiponectin in blood from patients with type 2 diabetes. EPC from patients with diabetes were stimulated when exposed to adiponectin in the test tube, findings that warrant further study. Copyright © 2011 John Wiley & Sons, Ltd.
Study of the endogenous steroid profile of male athletes from the Brazilian National Soccer Championship 2009
Authors: Nicolich Rebecca S. , Padilha Monica C. , de Aquino Neto Francisco R. 
Published: November 2010

AbstractChanges in the endogenous profile of androgenic anabolic steroids (AAS) may be interpreted as markers of doping. The objective of this study was to evaluate the endogenous profile of AAS in male athletes of the 2009 Brazilian National Soccer Championship, in normal conditions, particularly in the light of the revision of World Anti‐Doping Agency's (WADA) Technical Document on the Interpretation of Endogenous AAS in athletes for doping control drafted in that year, as well as comparing these results to profiles already published in the literature. The upper limit of the 95% central reference interval of the following parameters for the studied population were estimated to be significantly higher than WADA's criteria, with a confidence of 90%: DHEA (about 2.3 times higher), Adiol (1.2 times higher), Bdiol (2.7 times higher), and Adiol/E (6 times higher). These findings seem to imply that WADA's criteria proposed in 2009 for DHEA, Adiol, Bdiol, and Adiol/E may not have been applicable to the studied population. Moreover, their comparison to previously published studies pointed to the need to evaluate in detail the appropriateness of adopting these criteria as universal, since there seems to be variations among different populations of athletes. Copyright © 2010 John Wiley & Sons, Ltd.
Reporting and managing elevated testosterone/epitestosterone ratios—Novel aspects after five years' experience
Authors: Mareck Ute , Geyer Hans , Fußhöller Gregor , Schwenke Anne , Haenelt Nadine , Piper Thomas , Thevis Mario , Schänzer Wilhelm 
Published: November 2010

AbstractThe testosterone/epitestosterone (T/E) ratio was implemented as an indirect parameter for the detection of testosterone administration with an empirically established threshold value at T/E = 6. In 2005, the T/E reporting threshold was lowered from six to four.Between 2005 and 2009, 63 510 doping control urine samples were analyzed in the Cologne laboratory. A total of 1442 specimens (2.3%) showed a T/E > 4; 80 (5.5%) of which were tested positive by means of isotope ratio mass spectrometry (IRMS); and most of which (68) originated from strength sport disciplines.Specimens of high T/E ratio showed a much higher probability for being confirmed to contain exogenous testosterone using IRMS analysis than samples of low T/E values.Considering the small number of adverse analytical findings triggered by lowering the T/E reporting threshold (978 urine specimens with T/E ratios between 4 and 6 yielded only 4 (0.4%) positive IRMS findings) and the known limitations of the T/E ratio as discriminating parameter (UGT2B17 polymorphism), the currently mandatory approach shows only marginal overall efficiency.A more effective tool for the detection of the misuse of testosterone would be the implementation of individual reference ranges. Until athlete steroidal passports are available, it is suggested to exceed the threshold level for T/E from 4 to 6 and perform obligatory IRMS analysis for specimens showing T/E > 6. Further conditions triggering IRMS analysis could be suppressed luteinizing hormone (LH) values in males and disproportionate changes of relevant parameters in individual profiles evidently not resulting from ethanol consumption. Copyright © 2010 John Wiley & Sons, Ltd.
Acamprosate in the treatment of binge eating disorder: A placebo‐controlled trial
Authors: McElroy Susan L. , Guerdjikova Anna I. , Winstanley Erin L. , O'Melia Anne M. , Mori Nicole , McCoy Jessica , Keck Paul E. , Hudson James I. 
Published: November 2010

AbstractObjective:To assess preliminarily the effectiveness of acamprosate in binge eating disorder (BED).Method:In this 10‐week, randomized, placebo‐controlled, flexible dose trial, 40 outpatients with BED received acamprosate (N = 20) or placebo (N = 20). The primary outcome measure was binge eating episode frequency.Results:While acamprosate was not associated with a significantly greater rate of reduction in binge eating episode frequency or any other measure in the primary longitudinal analysis, in the endpoint analysis it was associated with statistically significant improvements in binge day frequency and measures of obsessive‐compulsiveness of binge eating, food craving, and quality of life. Among completers, weight and BMI decreased slightly in the acamprosate group but increased in the placebo group.Discussion:Although acamprosate did not separate from placebo on any outcome variable in the longitudinal analysis, results of the endpoint and completer analyses suggest the drug may have some utility in BED. © 2010 by Wiley Periodicals, Inc. (Int J Eat Disord 2011; 44:81–90)
Adolescent–Adult discrepancies on the eating disorder examination: A function of developmental stage or severity of illness?
Authors: Loeb Katharine L. , Jones Jennifer , Roberto Christina A. , Sonia Gugga S. , Marcus Sue M. , Attia Evelyn , Timothy Walsh B. 
Published: November 2010

AbstractObjective:Across studies, adolescents score lower on measures of eating disorder pathology than adults, but it is unclear whether such findings reflect discrepancies inherent to site/study or true developmental differences. The aim of this study was to determine whether age predicts subscale and diagnostic scores of the Eating Disorder Examination (EDE) in adolescents and adults with anorexia nervosa (AN) admitted to a single research center within the same period of time.Method:The sample consisted of 16 adolescent and 20 adult consecutive admissions to parallel, age‐specific, research‐based AN treatment programs. Participants completed a baseline evaluation at admission that included the EDE, depression measures, and global assessment of functioning scales.Results:Age significantly predicted EDE scores in univariate regression analyses. However, in multivariate models that included severity indices of general and specific psychopathology as covariates, age was no longer a significant predictor of severity of eating disorder symptoms.Discussion:This study adds to the growing body of data showing lower scores on the EDE for adolescents with AN relative to their adult counterparts, while eliminating potential site confounds. Results indicate that the higher adult scores may be carried in part by a more overall severe and chronic general clinical profile. © 2010 by Wiley Periodicals, Inc. (Int J Eat Disord 2011)
Modelling effects of land use/cover changes under limited data
Authors: Wang Ruoyu , Kalin Latif 
Published: November 2010

AbstractWatershed models are valuable tools used in the study of impacts of land use/cover (LULC) changes on hydrology. We use the Soil and Water Assessment Tool (SWAT) to study the impacts of LULC changes in a coastal Alabama watershed, where flow data did not exist at the onset of the study. We set up and calibrated the model in the neighbouring Magnolia River watershed. Relevant model parameters were then transferred to the Wolf Bay watershed. Impacts of LULC changes on hydrology are studied in the Wolf Bay watershed by running the model with the default parameters, transferred model parameters (from the Magnolia River watershed), and calibrated parameters at the Wolf Bay watershed with limited data that became available later during the study. The relative changes in flow duration curves (FDCs) due to differing LULC showed a similar pattern with each parameter set: There is a clear threshold of around 1% probability of exceedance where the relative change is at its maximum. The relative change in flow due to LULC change drops drastically with increasing probability of exceedance of beyond 2% until it reaches a plateau at p = 20%. Hence, small to medium range flows are less sensitive to the parameter set. Further, the impact of LULC change on flow gradually decreases with the size of the storm for very large events (probability of exceedance < 1%). Copyright © 2010 John Wiley & Sons, Ltd.
[FeFe]‐Hydrogenase Models: Unexpected Variation in Protonation Rate between Dithiolate Bridge Analogues
Authors: Aušra Jablonskytė  , Wright Joseph A. , Pickett Christopher J. 
Published: November 2010

AbstractThe model [FeFe]‐hydrogenase subsite Fe2(μ‐odt)(CO)4(PMe3)2 (odt = 2‐oxapropane‐1,3‐dithiolate) has been crystallized for the first time, revealing an apical–basal arrangement of the two phosphane groups. Protonation of this species has been studied by a combination of stopped‐flow ultraviolet and infrared techniques along with time‐resolved NMR spectroscopy. The kinetics of the protonation are similar to those for Fe2(μ‐edt)(CO)4(PMe3)2 (edt = ethane‐1,2‐dithiolate) and are much slower than those for the protonation of Fe2(μ‐pdt)(CO)4(PMe3)2 (pdt = propane‐1,3‐dithiolate). The dithiolate bridge length is therefore not the key determinant of reactivity in these simple model systems.
A Stereoselective and Practical Synthesis of (E)‐α,β‐Unsaturated Ketones from Aldehydes
Authors: Balducci Evita , Attolino Emanuele , Taddei Maurizio 
Published: November 2010

Abstractα,β‐Unsaturated ketones can be prepared by reaction of differently substituted β‐keto acids and aldehydes. The reaction is carried out under organocatalysis (β‐alanine, 0.5 equiv.) and generates the enones with high E selectivity (>95 %). This version of the Verley–Doebner modification of the Knoevenagel reaction is a practical alternative to the classic Horner–Wadsworth–Emmons (HWE) reaction without the formation of high molecular weight byproducts. The process makes use of simple reagents and can be applied to large‐scale synthesis under conditions compatible with atom‐economy principles. Differently substituted aliphatic, aromatic, or heteroaromatic α,β‐unsaturated ketones can be prepared. An example of a hydroformylation/Verley–Doebner Knoevenagel telescoped process is also described.
Chemical and Electrochemical Extraction of Ytterbium from Molten Chlorides in Pyrochemical Processes
Authors: Castrillejo Y. , Fernández P. , Medina J. , Vega M. , Barrado E. 
Published: November 2010

AbstractThe electrochemical behaviour of ytterbium ions was investigated in the eutectic LiCl‐KCl at 723 K at the surface of tungsten, glassy carbon, aluminium and aluminium coated tungsten electrodes. On inert electrodes (W and GC) the electroreduction of Yb(III) to Yb(II) takes place in a quasi‐reversible electrochemical mode within the electroactive window. The electrochemical system Yb(II)/Yb(0) is not observed because it is similar or more negative in potential than the Li(I)/Li(0) couple. As a result Yb metal in contact with the melt could react to give Li(0) according to the reaction: Yb(0)+2Li(I)↔Yb(II)+2Li(0) On the contrary, on reactive Al electrodes the electrochemical system Yb(II)/Yb(0) was observed within the electroactive range. The potential shift of the redox couple is caused by the decrease of Yb activity in the metal phase due to the formation of Yb‐Al alloys at the interface. The formation mechanism of the alloys was determined in a melt containing both Yb(III) and Al(III) ions, using W, Al and Al coated tungsten electrodes. X‐ray diffraction analysis and scanning electron microscopy (SEM) after potentiostatic electrolysis runs allowed the identification of Al3Yb and Al2Yb. Potentiometric titrations of Yb(III) solutions with oxide donors, using a ytria stabilized circonia membrane electrode “YSZME” as a pO2− indicator electrode, have shown the formation of ytterbium oxychloride and ytterbium oxide and their solubility products have been determined at 723 K (pks(Yb2O3)=7.6±0.3 and pks(YbOCl)=18.5±0.7.