bluuebunny/crossref_metadata_2025_split huggingface dataset:
Exploring the social value of health‐care interventions: a stated preference discrete choice experiment
Authors: Green Colin , Gerard Karen 
Published: November 2008

AbstractMuch of the literature on distributive preferences covers specific considerations in isolation, and recent reviews have suggested that research is required to inform on the relative importance of various key considerations. Responding to this research recommendation, we explore the distributive preferences of the general public using a set of generic social value judgments. We report on a discrete choice experiment (DCE) survey, using face‐to‐face interviews, in a sample of the general population (n=259). The context for the survey was resource allocation decisions in the UK National Health Service, using the process of health technology appraisal as an example. The attributes used covered health improvement, value for money, severity of health, and availability of other treatments, and it is the first such survey to use cost‐effectiveness in scenarios described to the general public. Results support the feasibility and acceptability of the DCE approach for the elicitation of public preferences. Choice data are used to consider the relative importance of changes across attribute levels, and to model utility scores and relative probabilities for the full set of combinations of attributes and levels in the experimental design used (n=64). Results allow the relative social value of health technology scenarios to be explored. Findings add to a sparse literature on ‘social’ preferences, and show that DCE data can be used to consider the strength of preference over alternative scenarios in a priority‐setting context. Copyright © 2008 John Wiley & Sons, Ltd.
Typical aromatic noncovalent interactions in proteins: A theoretical study using phenylalanine
Authors: Suresh Cherumuttathu H. , Mohan Neetha , Vijayalakshmi K. Periya , George Renjumon , Mathew Janice M. 
Published: November 2008

AbstractA systematic study of CH···π, OH···π, NH···π, and cation···π interactions has been done using complexes of phenylalanine in its cationic, anionic, neutral, and zwitterionic forms with CH4, H2O, NH3, and NHat B3LYP, MP2, MPWB1K, and M06‐2X levels of theory. All noncovalent interactions are identified by the presence of bond critical points (bcps) of electron density (ρ(r)) and the values of ρ(r) showed linear relationship to the binding energies (Etotal). The estimatedEtotalfrom supermolecule, fragmentation, and ρ(r) approaches suggest that cation···π interactions are in the range of 36 to 46 kcal/mol, whereas OH···π, and NH···π interactions have comparable strengths of 6 to 27 kcal/mol and CH···π interactions are the weakest (0.62–2.55 kcal/mol). Among different forms of phenylalanine, cationic form generally showed the highest noncovalent interactions at all levels of theory. Cooperativity of multiple interactions is analyzed on the basis of ρ(r) at bcps which suggests that OH···π and NH···π interactions show positive, whereas CH···π and cation···π interactions exhibit negative cooperativity with respect to the side chain hydrogen bond interactions. In general, side chain interactions are strengthened as a result of aromatic interaction. Solvation has no significant effect on the overall geometry of the complex though slight weakening of noncovalent interactions by 1–2 kcal/mol is observed. An assessment of the four levels of theory studied herein suggests that both MPWB1K and M06‐2X give better performance for noncovalent interactions. The results also support the fact that B3LYP is inadequate for the study of weak interactions. © 2008 Wiley Periodicals, Inc. J Comput Chem 2009
GPCR‐CA: A cellular automaton image approach for predicting G‐protein–coupled receptor functional classes
Authors: Xiao Xuan , Wang Pu , Chou Kuo‐Chen 
Published: November 2008

AbstractGiven an uncharacterized protein sequence, how can we identify whether it is a G‐protein–coupled receptor (GPCR) or not? If it is, which functional family class does it belong to? It is important to address these questions because GPCRs are among the most frequent targets of therapeutic drugs and the information thus obtained is very useful for “comparative and evolutionary pharmacology,” a technique often used for drug development. Here, we present a web‐server predictor called “GPCR‐CA,” where “CA” stands for “Cellular Automaton” (Wolfram, S. Nature 1984, 311, 419), meaning that the CA images have been utilized to reveal the pattern features hidden in piles of long and complicated protein sequences. Meanwhile, the gray‐level co‐occurrence matrix factors extracted from the CA images are used to represent the samples of proteins through their pseudo amino acid composition (Chou, K.C. Proteins 2001, 43, 246). GPCR‐CA is a two‐layer predictor: the first layer prediction engine is for identifying a query protein as GPCR on non‐GPCR; if it is a GPCR protein, the process will be automatically continued with the second‐layer prediction engine to further identify its type among the following six functional classes: (a) rhodopsin‐like, (b) secretin‐like, (c) metabotrophic/glutamate/pheromone; (d) fungal pheromone, (e) cAMP receptor, and (f) frizzled/smoothened family. The overall success rates by the predictor for the first and second layers are over 91% and 83%, respectively, that were obtained through rigorous jackknife cross‐validation tests on a new‐constructed stringent benchmark dataset in which none of proteins has ≥40% pairwise sequence identity to any other in a same subset. GPCR‐CA is freely accessible at http://218.65.61.89:8080/bioinfo/GPCR‐CA, by which one can get the desired two‐layer results for a query protein sequence within about 20 seconds. © 2008 Wiley Periodicals, Inc. J Comput Chem 2009
Accurate prediction of heats of formation by a combined method of B3LYP and neural network correction
Authors: Wu Jianming , Xu Xin 
Published: November 2008

AbstractRecently, we proposed the X1 method which combines the B3LYP/6‐311+G(3df,2p)//B3LYP/6‐311+G(d,p) method with a neural network correction for an accurate yet efficient prediction of heats of formation (Wu and Xu, J Chem Phys 2007, 127, 214105). In this contribution, we discuss in detail how to set up the X1 neural network. We give examples, showing how to apply the X1 method and how the applicability of X1 can be extended. The overall mean absolute deviation of the X1 method from experiment for the 488 heats of formation is 1.52 kcal/mol compared with 9.44 kcal/mol for the original B3LYP results. © 2008 Wiley Periodicals, Inc. J Comput Chem 2009
GolP: An atomistic force‐field to describe the interaction of proteins with Au(111) surfaces in water
Authors: Iori F. , Di Felice R. , Molinari E. , Corni S. 
Published: November 2008

AbstractA classical atomistic force field to describe the interaction of proteins with gold (111) surfaces in explicit water has been devised. The force field is specifically designed to be easily usable in most common bio‐oriented molecular dynamics codes, such as GROMACS and NAMD. Its parametrization is based on quantum mechanical (density functional theory [DFT] and second order Möller‐Plesset perturbation theory [MP2]) calculations and experimental data on the adsorption of small molecules on gold. In particular, a systematic DFT survey of the interaction between Au(111) and the natural amino acid side chains has been performed to single out chemisorption effects. Van der Waals parameters have been instead fitted to experimental desorption energy data of linear alkanes and were also studied via MP2 calculations. Finally, gold polarization (image charge effects) is taken into account by a recently proposed procedure (Iori, F.; Corni, S. J Comp Chem 2008, 29, 1656). Preliminary validation results of GolP on an independent test set of small molecules show the good performances of the force field. © 2008 Wiley Periodicals, Inc. J Comput Chem 2009
Insights into the mechanism of methionine oxidation catalyzed by metal (Cu2+, Zn2+, and Fe3+)—Amyloid beta (Aβ) peptide complexes: A computational study
Authors: Barman Arghya , Taves Woody , Prabhakar Rajeev 
Published: November 2008

AbstractIn this DFT study, a mechanism of the oxidation of methionine (Met) amino acid residue catalyzed by the metal (Cu2+, Zn2+, and Fe3+) bound amyloid beta (Aβ) peptide has been proposed. Based on experimental information, two different mechanisms: (1) stepwise and (2) concerted mechanisms for this important process have been investigated. The B3LYP calculations suggest that in the stepwise mechanism, the two separate pathways leading to the same sulfoxide product [Met(O)] go through prohibitively high barriers of 27.3 and 35.1 kcal/mol, therefore it is ruled out. In the concerted mechanism, the Cu2+‐Aβ complex has been found to be the most efficient catalyst with the computed barrier of 14.3 kcal/mol. The substitutions of Cu2+ by Zn2+ and Fe3+ increase barriers to 19.6 and 16.9 kcal/mol, respectively and make the reaction thermodynamically less favorable. It was also found that, in comparison with the cysteine (Cys) residue, Met is more susceptible toward oxidation. Its substitution with Cys slightly increased the barrier to 15.8 kcal/mol for the Cu2+‐Aβ complex. © 2008 Wiley Periodicals, Inc. J Comput Chem 2009
Gallbladder wall thickening in patients with acute hepatitis
Authors: Suk Ki Tae , Kim Chul Han , Baik Soon Koo , Kim Moon Young , Park Dong Hun , Kim Kyu Hong , Kim Jae Woo , Kim Hyun Soo , Kwon Sang Ok , Lee Dong Ki , Han Kwang Hyup , Um Soon Ho 
Published: November 2008

AbstractBackground.Gallbladder wall thickening (GWT) is often observed in patients with acute hepatitis (AH). However, little is known regarding the relationship between AH and GWT. We analyzed the characteristics of GWT in patients with AH.Method.Between April 2002 and April 2007, 232 patients with AH underwent a sonographic examination. The clinical and laboratory findings of patients with GWT were evaluated and compared with patients without GWT. Data were recorded for the following variables: gender, age, laboratory findings, duration of symptom, presence of gallstone, and etiology of GWT.Results.A total of 147 (63%) patients with AH had GWT. GWT in patients with an alanine aminotransferase level more than 500 IU/l (5.2 ± 3.4 mm) was greater than that in other patients (3.9 ± 2.3 mm; p < 0.05). Hepatitis A virus infection (odds ratio = 3.17 [1.42–7.09]), female gender (odds ratio = 2.47 [1.34–4.56]), and an elevated total bilirubin level (odds ratio = 1.09 [1.03–1.15]) were positively associated with GWT.Conclusion.The incidence of GWT in patients with AH was 63%, and there was an association with hepatitis A virus infection, female gender, and an elevated total bilirubin level. © 2008 Wiley Periodicals, Inc. J Clin Ultrasound, 2009
Understanding leadership skills of hospice executives
Authors: Longenecker Paul 
Published: November 2008

AbstractThe healthcare industry is a rapidly changing environment requiring leaders to possess a high level of leadership skills. Leaders in the hospice industry have experienced the same level of change, but over the brief span of 25 years. With the aging of hospice executives and the dynamic environment of the hospice industry, the need for strong leadership is more important than ever. This research study reports on the perceived leadership skills of hospice executives and is a replication of an earlier study (Longenecker, 2006). All study participants were executives of organizations that participated in clinical and operational benchmarking activities at the national level. The study evaluated leadership skills using transformational leadership theory as the conceptual model by which leadership skills were measured. The results of the study identified that the participants perceived they displayed an ideal use of skills based on transformational leadership theory.
Midgut pseudotumors and the maintenance of tissue homeostasis: Studies on aging and manipulated stick insects
Authors: Holtmann Matthias , Dorn August 
Published: November 2008

AbstractStick insects (Carausius morosus) develop pseudotumors in aging adults. Pseudotumor formation starts at the M2 midgut region where an accumulation of stomatogastric nerve terminals is observed. Pseudotumors arise from dying columnar cells whose basal parts form an “amorphous substance” at the basement membrane whereas the apical parts, including the nucleus, are expelled into the gut lumen. The “amorphous substance” is ensheathed by hemocytes. These nodules, which do not melanize, characterize the phenotype of the pseudotumors. With age, cell death and pseudotumor infestation increases. It is shown that the maintenance of midgut tissue homoeostasis is disturbed and becomes more serious with growing pseudotumor incidence. The increased death rate of differentiated columnar cells is no longer compensated by the proliferation of regenerative cells, i.e., intestinal stem cells, in the midgut nidi. The appearance of “holes” in the intestinal wall is evidently a causative factor of premature death. Extirpation of the hypocerebral ganglion in young adults of the stick insect (before the onset of spontaneous pseudotumor formation) provokes the apoptosis of a large number of columnar cells within 24 h and the formation of pseudotumors that are histologically identical with spontaneous ones. We conclude that the stomatogastric nervous system plays a decisive role in the regulatory mechanism maintaining midgut tissue homeostasis. The possibility of experimentally manipulating the regulatory system provides a valuable tool for the exploration of extrinsic factors involved into the feedback circuitry of tissue homeostasis. The fact that comparable pseudotumors were observed in a number of orthopteromorphan species, where they could also be induced by the interruption of the stomatogastric nervous system, indicates that its role in tissue homoeostasis may be widespread in insects and possibly represent a general principle. J. Morphol., 2009. © 2008 Wiley‐Liss, Inc.
Development of polarized female germline cysts in the polychaete, Ophryotrocha labronica
Authors: Brubacher John L. , Huebner Erwin 
Published: November 2008

AbstractPolarized oogenic cysts are clonal syncytia in which cellular compartments (cystocytes) differentiate as either oocytes or nurse cells—supportive germ cells that transport material to the oocyte through cytoplasmic bridges. Although polarized cysts have evolved independently in several animal phyla, most research on this phenomenon has focused on insects, particularly Drosophila melanogaster. To provide a foundation for comparative studies of cyst polarization, we have examined the coelomic development of polarized cysts in an annelid worm, Ophryotrocha labronica, using a variety of microscopic techniques. This species has elegantly simple cysts, each consisting of two interconnected cells (one oocyte and one nurse cell) free of somatic follicular tissue. These cysts arise from segmental ovaries, but are released to the coelom early in oogenesis, where they carry out most of their development. Although the oocyte remains transcriptionally active through oogenesis, nurse cells in this species are robust biosynthetic factories, with highly polyploid nuclei, enormous nucleoli, numerous mitochondria, and abundant rough endoplasmic reticulum. Ultimately, the nurse cell dumps its cytoplasm into oocyte, detaches, and undergoes programmed cell death. Although in insects, and possibly some polychaetes, the overall polarity of the cyst is linked to the specification of future embryonic axes in the oocyte, in Ophryotrocha this appears not to be the case. Our findings provide a detailed analysis of cyst development, addressing earlier misconceptions in the literature and adding new insights. This foundation shows the potential of Ophryotrocha labronica as a model system for further experimental analysis of nurse cell–oocyte differentiation. J. Morphol., 2009. © 2008 Wiley‐Liss, Inc.
Development of the pharyngeal arch skeleton in Catostomus commersonii (Teleostei: Cypriniformes)
Authors: Engeman Jeffrey M. , Aspinwall Nevin , Mabee Paula M. 
Published: November 2008

AbstractSkeletal elements of the gill arches of adult cypriniform fishes vary widely in number, size, and shape and are important characters in morphologically based phylogenetic studies. Understanding the developmental basis for this variation is thus phylogenetically significant but also important in relation to the many developmental genetic and molecularly based studies of the early developing and hence experimentally tractable gill arches in the zebrafish, a cyprinid cypriniform. We describe the sequence of the chondrification and ossification of the pharyngeal arches and associated dermal bones from Catostomus commersonii (Catostomidae, Cypriniformes) and make selected comparisons to other similarly described pharyngeal arches. We noted shared spatial trends in arch development including the formation of ventral cartilages before dorsal and anterior cartilages before posterior. Qualitatively variable gill arch elements in Cypriniformes including pharyngobranchial 1, pharyngobranchial 4, and the sublingual are the last such elements to chondrify in C. commersonii. We show that the sublingual bone in C. commersonii has two cartilaginous precursors that fuse and ossify to form the single bone in adults. This indicates homology of the sublingual in catostomids to the two sublingual bones in the adults of cobitids and balitorids. Intriguing patterns of fusion and segmentation of the cartilages in the pharyngeal arches were discovered. These include the individuation of the basihyal and anterior copula through segmentation of a single cartilage rod, fusion of cartilaginous basibranchials 4 and 5, and fusion of hypobranchial 4 with ceratobranchial 4. Such “fluidity” in cartilage patterning may be widespread in fishes and requires further comparative developmental studies. J. Morphol., 2009. © 2008 Wiley‐Liss, Inc.
Identification of disinfection by‐products of selected triazines in drinking water by LC‐Q‐ToF‐MS/MS and evaluation of their toxicity
Authors: Brix Rikke , Bahi Neus , Lopez de Alda Maria J. , Farré Marinella , Fernandez Josep‐Maria , Barceló Damià 
Published: November 2008

AbstractDuring the development of an on‐line solid phase extraction‐liquid chromatography‐ultraviolet detection (SPE‐LC‐UV) analytical method for determination of eight selected triazines; ametryn, atrazine, cyanazine, metrybuzine, prometryn, propazin, simazine, and terbutryn, in drinking water, it was observed that the retention times of three of them (ametryn, prometryn, and terbutryn) in Milli‐Q water were different from those in chlorinated Milli‐Q water, indicating the formation of new products. The cause of this change was found in the oxidation of the molecules as a result of chlorination with sodium hypochlorite. Experiments performed at varying concentrations of triazines and hypochlorite showed that the extent of the reaction depended on their relative concentrations. At the maximum admissible level of 100 ng/l for individual pesticides in drinking water, no apparent transformation was observed in the absence or at low concentrations (0.05 mg/l) of hypochlorite; however, on increasing the concentration of hypochlorite to the level typically present in drinking water (0.9 mg/l) the transformation was complete. The reaction is quite fast; within 1 h the parent compound is completely degraded and after 22 h the concentrations of the by‐products are constant. Investigation of the by‐products by ultra performance liquid chromatography‐quadrupole‐time of flight‐ tandem mass spectrometry (UPLC‐Q‐ToF‐MS/MS) has shown that all three triazines follow a similar transformation pathway, forming four new molecules whose structure have been elucidated. The acute toxicity of the new products was investigated using a standard method based on the bioluminescence inhibition of Vibrio fischeri, and the by‐products showed a higher toxicity than that of the parent compounds. Copyright © 2008 John Wiley & Sons, Ltd.
Peptide fragmentation induced by radicals at atmospheric pressure
Authors: Vilkov Andrey N. , Laiko Victor V. , Doroshenko Vladimir M. 
Published: November 2008

AbstractA novel ion dissociation technique, which is capable of providing an efficient fragmentation of peptides at essential atmospheric pressure conditions, is developed. The fragmentation patterns observed often contain c‐type fragments that are specific to electron capture dissociation/electron transfer dissociation (ECD/ETD), along with the y‐/b‐type fragments that are specific to collision‐activated dissociation (CAD). In the presented experimental setup, ion fragmentation takes place within a flow reactor located in the atmospheric pressure region between the ion source and the mass spectrometer. According to a proposed mechanism, the fragmentation results from the interaction of ESI‐generated analyte ions with the gas‐phase radical species produced by a corona discharge source. Copyright © 2008 John Wiley & Sons, Ltd.
Mass spectrometry in newborn and metabolic screening: historical perspective and future directions
Authors: Chace Donald H. 
Published: November 2008

AbstractThe growth of mass spectrometry (MS) in clinical chemistry has primarily occurred in two areas: the traditional clinical chemistry areas of toxicology and therapeutic drug monitoring and more recent, human genetics and metabolism, specifically inherited disorders of intermediary metabolism and newborn screening. Capillary gas chromatography and electrospray tandem MS are the two most common applications used to detect metabolic disease in screening, diagnostics and disease monitoring of treated patients. A few drops of blood from several million newborn infants are screened annually throughout the world making this the largest application of MS in medicine. Understanding the technique, how it grew from a few dozen samples per week in the early 1990s to increasing daily volume today will provide important information for new tests that either expand newborn screening or screening in other areas of metabolism and endocrinology. There are numerous challenges to the further expansion of MS in clinical chemistry but also many new opportunities in closely related applications. The model of newborn screening and MS in medicine may be useful in developing other applications that go beyond newborns and inherited metabolic disease. As MS continues to expand in clinical chemistry, it is clear that two features will drive its success. These features are excellent selectivity and multiple analyte or profile analysis; features recognized in the 1950s and remain true today. Copyright © 2008 John Wiley & Sons, Ltd.