bluuebunny/crossref_metadata_2025_split huggingface dataset:
Solvent‐induced lid opening in lipases: A molecular dynamics study
Authors: Rehm Sascha , Trodler Peter , Pleiss Jürgen 
Published: September 2010

AbstractIn most lipases, a mobile lid covers the substrate binding site. In this closed structure, the lipase is assumed to be inactive. Upon activation of the lipase by contact with a hydrophobic solvent or at a hydrophobic interface, the lid opens. In its open structure, the substrate binding site is accessible and the lipase is active. The molecular mechanism of this interfacial activation was studied for three lipases (from Candida rugosa, Rhizomucor miehei, and Thermomyces lanuginosa) by multiple molecular dynamics simulations for 25 ns without applying restraints or external forces. As initial structures of the simulations, the closed and open structures of the lipases were used. Both the closed and the open structure were simulated in water and in an organic solvent, toluene. In simulations of the closed lipases in water, no conformational transition was observed. However, in three independent simulations of the closed lipases in toluene the lid gradually opened. Thus, pathways of the conformational transitions were investigated and possible kinetic bottlenecks were suggested. The open structures in toluene were stable, but in water the lid of all three lipases moved towards the closed structure and partially unfolded. Thus, in all three lipases opening and closing was driven by the solvent and independent of a bound substrate molecule.
Towards establishing good practice in the use of computer prediction
Authors: Judson Philip Neville 
Published: September 2010

AbstractRecent developments in national and international legislation encourage the submission of computer predictions to support chemical registration, in order to reduce dependency on animal experiments. The Organisation for Economic Cooperation and Development (OECD) has issued guidelines for describing and evaluating such prediction models. This paper suggests that operating procedures and guidelines are needed for good practice in their development and application. Illustrative examples are provided of the sorts of issues that need to be considered and the possible rules that might be drawn up. Copyright © 2010 John Wiley & Sons, Ltd.
Mass spectrometric characterization of gelsolin isoforms
Authors: Pottiez G. , Haverland N. , Ciborowski P. 
Published: September 2010

AbstractGelsolin is the most widely expressed member of the actin capping and severing family of proteins. There are two isoforms of gelsolin: isoform 1, a secretory (plasma) protein that is 51 amino acids longer than isoform 2, a cytosolic protein, at the N‐terminus; the first 27 amino acids is a signal sequence. Both isoforms are coded by a single gene and differ as a result of alternative initiation site/splicing. The level of gelsolin in the blood and cerebrospinal fluid (CSF) is altered in many diseases including amyloidoses and other neurodegenerative disorders. Although quantitative analysis of gelsolin has been reported, lack of suitable antibodies makes it impossible to differentiate these two isoforms by immunodetection techniques and no other technique is available. Therefore, ambiguity exists whether gelsolin present in circulation is isoform 1 or also isoform 2 released from lysed cells. We report in this communication a mass spectrometric approach to identify isoform 1 of gelsolin immunopurified from human plasma and CSF. Recombinant isoform 1 was used as reference. Copyright © 2010 John Wiley & Sons, Ltd.
Finite element modelling of maxillofacial surgery and facial expressions—a preliminary study
Authors: Beldie Liliana , Walker Brian , Lu Yongtao , Richmond Stephen , Middleton John 
Published: September 2010

AbstractBackgroundRecent advances in diagnostic imaging and associated software have enabled the transformation of anatomical structures into finite element (FE) models facilitating computerized facial modelling. The work presented employs personalized imaging data of facial anatomical structures for use in planning and predicting the outcome of maxillofacial surgery. The current process relies on either freehand planning and/or commercial two‐dimensional (2D) and three‐dimensional (3D) surgical planning software packages, but the validity of these software packages has been questioned. In this paper, the finite element technique was used to predict the outcome of maxillofacial surgery.MethodsA finite element facial model was created, based on patient specific bone and skin image data, combined with generic muscle data. The model was used for two distinct purposes: simulation of the maxillofacial surgery and simulation of facial expressions pre‐ and post‐surgery. This combination allowed for an improved prediction of surgery outcome. Commercial software was used for creating the FE facial model from the original image data, and LS‐DYNA® was the analysis code used for the purpose of the FE simulation.ResultsThe results from the simulation of maxillofacial surgery showed an overall agreement of 85% with the patient data at 6 months post‐surgery and the error was generally contained within a ± 2 mm threshold.ConclusionsThe results show that the approach of using commercial FE software tools to create a detailed and anatomically accurate patient specific model for simulation of maxillofacial surgery, as well as facial expressions, can be applied in facial surgery planning. As the study was based on data collected from one patient, further work is needed in which additional subjects can be assessed. Copyright © 2010 John Wiley & Sons, Ltd.
Domestic mindsets and early international performance: The moderating effect of global industry conditions
Authors: Nadkarni Sucheta , Herrmann Pol , Perez Pedro David 
Published: September 2010

AbstractWe develop and test a sensemaking model of early internationalization that ties domestic mindsets to international industry conditions and early international performance. Our central contention is that the fit between international industry conditions and domestic mindsets will lead to superior early international performance. We test this contention with a sample of 178 large and established domestic firms from 20 industries. Our results highlight the role of domestic mindsets in the early phases of internationalization and prescribe the types of domestic mindsets needed to maximize early international performance in global, multi‐domestic, and transnational industry conditions. Our results also provide valuable insights to top managers of large and established firms on how to reduce the risk of failure and how to successfully prepare for and cope with international environments by matching their domestic mindsets with international industry environments. Copyright © 2010 John Wiley & Sons, Ltd.
Anatase Mesoporous TiO2 Nanofibers with High Surface Area for Solid‐State Dye‐Sensitized Solar Cells
Authors: Zhang Wei , Zhu Rui , Ke Lin , Liu Xizhe , Liu Bin , Ramakrishna Seeram 
Published: September 2010

AbstractMesoporous nanofibers (NFs) with a high surface area of 112 m2/g have been prepared by electrospinning technique. The structures of mesoporous NFs and regular NFs are characterized and compared through scanning electron microscope (SEM), transmission electron microscopy (TEM), X‐ray diffraction (XRD) and selected area electron diffraction (SAED) studies. Using mesoporous TiO2 NFs as the photoelectrode, solid‐state dye‐sensitized solar cells (SDSCs) have been fabricated employing D131 as the sensitizer and P3HT as the hole transporting material to yield an energy conversion efficiency (η) of 1.82%. A Jsc of 3.979 mA cm−2 is obtained for mesoporous NF‐based devices, which is 3‐fold higher than that (0.973 mA cm−2) for regular NF‐based devices fabricated under the same condition (η = 0.42%). Incident photon‐to‐current conversion efficiency (IPCE) and dye‐desorption test demonstrate that the increase in Jsc is mainly due to greatly improved dye adsorption for mesoporous NFs as compared to that for regular NFs. In addition, intensity modulated photocurrent spectroscopy (IMPS) and intensity modulated photovoltage spectroscopy (IMVS) measurements indicate that the mesopores on NF surface have very minor effects on charge transport and collection. Initial aging test proves good stability of the fabricated devices, which indicates the promise of mesoporous NFs as photoelectrode for low‐cost SDSCs.
Magnetic Luminescent Porous Silicon Microparticles for Localized Delivery of Molecular Drug Payloads
Authors: Gu Luo , Park Ji‐Ho , Duong Kim H. , Ruoslahti Erkki , Sailor Michael J. 
Published: September 2010

AbstractMagnetic manipulation, fluorescent tracking, and localized delivery of a drug payload to cancer cells in vitro is demonstrated, using nanostructured porous silicon microparticles as a carrier. The multifunctional microparticles are prepared by electrochemical porosification of a silicon wafer in a hydrofluoric acid‐containing electrolyte, followed by removal and fracture of the porous layer into particles using ultrasound. The intrinsically luminescent particles are loaded with superparamagnetic iron oxide nanoparticles and the anti‐cancer drug doxorubicin. The drug‐containing particles are delivered to human cervical cancer (HeLa) cells in vitro, under the guidance of a magnetic field. The high concentration of particles in the proximity of the magnetic field results in a high concentration of drug being released in that region of the Petri dish, and localized cell death is confirmed by cellular viability assay (Calcein AM).
Likelihood ratio‐based quality control for nuchal translucency measurements at 11–14 weeks of gestation
Authors: Salomon L. J. , Porcher R. , Stirnemann J. J. , Bernard J. P. , Ville Y. 
Published: September 2010

AbstractObjectiveTo develop a quantitative quality control process of nuchal translucency (NT) measurement at 11–14 weeks of gestation based on the mixture model, characterized by analysis of the corresponding distribution of the likelihood ratio (LR).MethodsBased on the published mixture model for NT measurement in the first trimester, we simulated the expected distribution of NT and the corresponding LR. This approach was then tested for the quality control of 15 048 NT measurements performed by four operators trained and certified by The Fetal Medicine Foundation. The new quality control approach based on LR was compared with existing processes based on NT plots, multiples of the median (MoMs) and analysis of the 95th centile.ResultsEach operator contributed 2176–4730 examinations. Median, 5th and 95th centile of NT values ranged from 1.4 to 1.6, 1.0 to 1.0 and 2.2 to 2.6 mm, respectively. Median of NT‐MoM values ranged from 0.83 to 0.95. Analysis of the distribution of NT measurements confirmed departure from the assumptions of the delta‐NT and NT‐MoM models. Analysis of LR distributions demonstrated a significant difference between observed and expected distributions for all operators (P < 10−4).ConclusionAn LR‐based quality control process is feasible at 11–14 weeks of gestation. Because it is more sensitive to measurement bias around the critical area of the 95th centile, its use should be encouraged. Copyright © 2011 ISUOG. Published by John Wiley & Sons, Ltd.
Improving the preoperative classification of adnexal masses as benign or malignant by second‐stage tests
Authors: Daemen A. , Valentin L. , Fruscio R. , Van Holsbeke C. , Melis G. B. , Guerriero S. , Czekierdowski A. , Jurkovic D. , Ombelet W. , Rossi A. , Vergote I. , Bourne T. , De Moor B. , Timmerman D. 
Published: September 2010

AbstractObjectiveThe aim of this study was to establish when a second‐stage diagnostic test may be of value in cases where a primary diagnostic test has given an uncertain diagnosis of the benign or malignant nature of an adnexal mass.MethodsThe diagnostic performance with regard to discrimination between benign and malignant adnexal masses for mathematical models including ultrasound variables and for subjective evaluation of ultrasound findings by an experienced ultrasound examiner was expressed as area under the receiver–operating characteristics curve (AUC), sensitivity and specificity. These were calculated for the total study population of 1938 patients with an adnexal mass as well as for subpopulations defined by the certainty with which the diagnosis of benignity or malignancy was made. The effect of applying a second‐stage test to the tumors where risk estimation was uncertain was determined.ResultsThe best mathematical model (LR1) had an AUC of 0.95, sensitivity of 92% and specificity of 84% when applied to all tumors. When model LR1 was applied to the 10% of tumors in which the calculated risk fell closest to the risk cut‐off of the model, the AUC was 0.59, sensitivity 90% and specificity 21%. A strategy where subjective evaluation was used to classify these 10% of tumors for which LR1 performed poorly and where LR1 was used in the other 90% of tumors resulted in a sensitivity of 91% and specificity of 90%. Applying subjective evaluation to all tumors yielded an AUC of 0.95, sensitivity of 90% and specificity of 93%. Sensitivity was 81% and specificity 47% for those patients where the ultrasound examiner was uncertain about the diagnosis (n = 115; 5.9%). No mathematical model performed better than did subjective evaluation among the 115 tumors where the ultrasound examiner was uncertain.ConclusionWhen model LR1 is used as a primary test for discriminating between benign and malignant adnexal masses, the use of subjective evaluation of ultrasound findings by an experienced examiner as a second‐stage test in the 10% of cases for which the model yields a risk of malignancy closest to its risk cut‐off will improve specificity without substantially decreasing sensitivity. However, none of the models tested proved suitable as a second‐stage test in tumors where subjective evaluation yielded an uncertain result. Copyright © 2010 ISUOG. Published by John Wiley & Sons, Ltd.
Temporal and spatial performance of vector velocity imaging in the human fetal heart
Authors: Matsui H. , Germanakis I. , Kulinskaya E. , Gardiner H. M. 
Published: September 2010

AbstractObjectivesTo assess the spatial and temporal performance of fetal myocardial speckle tracking, using high‐frame‐rate (HFR) storing and Lagrangian strain analysis.MethodsDummy electrocardiographic signaling permitted DICOM HFR in 124 normal fetuses and paired low‐frame‐rate (LFR) video storing at 25 Hz in 93 of them. Vector velocity imaging (VVI) tracking co‐ordinates were used to compare time and spatial domain measures. We compared tracking success, Lagrangian strain, peak diastolic velocity and positive strain rate values in HFR vs. LFR video storing. Further comparisons within an HFR subset included Lagrangian vs. natural strain, VVI vs. M‐mode annular displacement, and VVI vs. pulsed‐wave tissue Doppler imaging (TDI) peak velocities.ResultsHFR (average 79.4 Hz) tracking was more successful than LFR (86 vs. 76%, P = 0.024). Lagrangian and natural HFR strain correlated highly (left ventricle (LV): r = 0.883, P < 0.001; right ventricle (RV): r = 0.792, P < 0.001) but natural strain gave 20% lower values, suggesting reduced reliability of measurement. Lagrangian HFR strain was similar in LV and RV and decreased with gestation (P = 0.015 and P < 0.001, respectively). LV Lagrangian LFR strain was significantly lower than the values for the RV (P < 0.001) and those using paired LV‐HFR recordings (P = 0.007). Annular displacement methods correlated highly (LV = 1.046, r = 0.90, P < 0.001; RV = 1.170, r = 0.88, P < 0.001). Early diastolic waves were visible in 95% of TDI, but in only 26% of HFR and 0% of LFR recordings, and HFR‐VVI velocities were significantly lower than those for TDI (P < 0.001).ConclusionsDoppler estimation of velocities remains superior to VVI but image gating and use of original co‐ordinates should improve offline VVI assessment of fetal myocardial function. Copyright © 2011 ISUOG. Published by John Wiley & Sons, Ltd.
Semi‐automated adjusted measurement of nuchal translucency: feasibility and reproducibility
Authors: Grangé G. , Althuser M. , Fresson J. , Bititi A. , Miyamoto K. , Tsatsaris V. , Morel O. 
Published: September 2010

AbstractObjectiveThe variability of nuchal translucency thickness (NT) measurements in the first trimester appears to be associated in part with caliper placement. Methods for obtaining semi‐automated adjusted measurements (SAAMs) can provide several NT values (maximum, minimum, mean and median) automatically within a manually set frame in the zone of interest. This study sought to assess the feasibility and reproducibility of these SAAM‐NTs.MethodsThree readers, two experts and one less experienced, examined archive images of 160 patients and obtained SAAM‐NTs from them, on two separate occasions. The intra‐ and interobserver reproducibility were assessed by calculating the intraclass correlation coefficients (ICCs) for maximum, mean and median SAAM‐NTs, and Bland–Altman plots were constructed.ResultsSAAM‐NTs were technically feasible for all 160 images. The range of ICCs for intraobserver reproducibility was 0.76–0.93 for mean SAAM‐NT, 0.76–0.95 for median SAAM‐NT and 0.74–0.95 for maximum SAAM‐NT. Interobserver ICCs were 0.85, 0.85 and 0.84 for mean SAAM‐NT, median SAAM‐NT and maximum SAAM‐NT, respectively. There were no significant differences for intra‐ and interobserver reproducibility of median, mean and maximum SAAM‐NTs.ConclusionsSAAM‐NT is feasible with a high level of intra‐ and interobserver reproducibility. This easy‐to‐use method has the potential to simplify screening during the first trimester. It should be evaluated further and compared with the manual measurement method. Copyright © 2011 ISUOG. Published by John Wiley & Sons, Ltd.
Cardiac function in trisomy 21 fetuses
Authors: Clur S. A. B. , Oude Rengerink K. , Ottenkamp J. , Bilardo C. M. 
Published: September 2010

AbstractObjectivesTrisomy 21 is associated with an increased nuchal translucency thickness (NT), abnormal ductus venosus (DV) flow at 11–14 weeks' gestation and congenital heart defects (CHD), and cardiac dysfunction has been hypothesized as the link between them. We therefore aimed to investigate whether cardiac function is altered in trisomy 21 fetuses.MethodsBetween December 2003 and June 2009, we performed echocardiography on 46 trisomy 21 fetuses (28 with structurally normal heart and 18 with CHD) and on 191 chromosomally/phenotypically normal fetuses with a confirmed normal heart (87 with normal NT and 104 with NT ≥ 95th percentile), between 11 and 35 weeks' gestation. Measurements included: E‐ and A‐wave peak velocity, E/A velocity ratio and E/time velocity integral (TVI) ratio over atrioventricular valves; myocardial performance index (MPI); semilunar valve peak velocity and acceleration time; stroke volume (SV); cardiac output; and DV pulsatility index for veins (PIV) at 11–14 weeks' gestation. Data were categorized into three different age groups for analysis (11 to 13 + 6, 14 to 21 + 6 and 22 to 35 weeks' gestation).ResultsThe tricuspid valve (TV) A‐wave velocity and aortic valve peak velocity were significantly reduced in trisomy 21 compared with normal fetuses. Other highly significant differences found in trisomy 21 fetuses at 11–14 weeks' were increased TV‐E/A ratio and DV‐PIV, and decreased pulmonary valve peak velocity. We also observed evidence of left ventricular (LV) systolic dysfunction, reduced SV and increased MPI. After 14 weeks' gestation, the mitral valve A‐wave peak velocity and E/TVI ratio were significantly reduced in the trisomy 21 fetuses with normal hearts compared with the controls with increased NT.ConclusionsIn comparison with controls with normal or increased NT, cardiac function in trisomy 21 fetuses is abnormal irrespective of the presence of CHD. Evidence for cardiac loading (increased preload and afterload) and LV systolic (in the first trimester) and later diastolic dysfunction was observed. Copyright © 2011 ISUOG. Published by John Wiley & Sons, Ltd.
Paleoclimates: what do we learn from deep ice cores?
Authors: Jouzel Jean , Masson‐Delmotte Valérie 
Published: September 2010

AbstractSince the early 1960s, the ice core community has produced a wealth of scientific results from a still relatively limited number of deep drilling sites in Greenland and Antarctica with the longest record extending back to the last interglacial in Greenland and covering eight glacial–interglacial cycles in Antarctica. Although measurements performed on the first ice cores, Camp Century and Byrd, largely focused on the isotopic composition of the ice as an indicator of climate change, the number of studied parameters has steadily increased encompassing numerous measurements performed on the entrapped air bubbles, on various impurities as well as on the ice itself. The climatic information provided by these various paleodata time is extremely rich. The relationships between forcing factors and climate, about the importance of carbon cycle feedbacks, about the occurrence of abrupt climate variability, and about the interplay between polar climate, ice sheet dynamics, and sea‐level variations are examples that are highly relevant to future climate change. Copyright © 2010 John Wiley & Sons, Ltd.This article is categorized under:

Paleoclimates and Current Trends > Paleoclimate
Energy digestibility of giant pandas on bamboo‐only and on supplemented diets
Authors: Finley Tommy G. , Sikes Robert S. , Parsons Jennifer L. , Rude Brian J. , Bissell Heidi A. , Ouellette John R. 
Published: September 2010

AbstractEndangered giant pandas (Ailuropoda melanoleuca) are bears (Family Ursidae), within the order Carnivora. They specialize on an herbivorous diet of bamboo yet retain a gastrointestinal tract typical of their carnivorous ancestry. The evolutionary constraints of their digestive tract result in a low extraction efficiency from bamboo (<40% in reported studies). The goal of this study was to determine the energy digestibility of bamboo by giant pandas used in digestibility trials and through subsequent analyses with bomb calorimetry. Seven digestibility trials were conducted (three with bamboo‐only diets and four with supplemental diets). Energy digestibilities ranged from 7.5–38.9% for mixed diets and 9.2–34.0% for bamboo‐only diets. The bamboo‐only trials summarized here represent, to our knowledge, the first empirical data available for energy digestibility on a bamboo diet for giant pandas. Zoo Biol 30:121–133, 2011. © 2010 Wiley‐Liss, Inc.
Syed Ahmad and His Two Books Called ‘Asar-al-Sanadid’
Authors: NAIM C. M. 
Published: September 2010

AbstractThe earliest writings of Sir Syed Ahmad Khan (1817–1898), the famous Muslim social reformer and educationist, were in the field of History, including two books on the monuments and history of Delhi that bear the same title, Asar-al-Sanadid. This paper compares the first book, published in 1847, with the second, published in 1854, to discover the author's ambitions for each. How do the two books differ from some of the earlier books of relatively similar nature in Persian and Urdu? How radically different are the two books from each other, and why? How and why were they written, and what particular audiences could the author have had in mind in each instance? How were the two books actually received by the public? And, finally, what changes do the two books reflect in the author's thinking? These are the chief questions that this paper seeks to explore.