bluuebunny/crossref_metadata_2025_split huggingface dataset:
Thermochemical properties for n‐propyl, iso‐propyl, and tert‐butyl nitroalkanes, alkyl nitrites, and their carbon‐centered radicals
Authors: Snitsiriwat Suarwee , Asatryan Rubik , Bozzelli Joseph W. 
Published: January 2010

AbstractDensity functional theory (DFT) based calculations are performed
on a series of alkyl nitrites and nitroalkanes representing
large‐scale primary, secondary, and tertiary nitro compounds and their radicals resulting from the loss of their skeletal hydrogen atoms. Geometries, vibration frequencies, and thermochemical properties [S°(T) and C°p(T) (10 K ⩽ T ⩽ 5000 K)] are calculated at the B3LYP/6‐31G(d,p) DFT level. ΔfH°298 values are from B3LYP/6‐31G(d,p), B3LYP/6‐31+G(2d,2p), and the composite CBS‐QB3 levels. Potential energy barriers for the internal rotations have been computed at the B3LYP/6‐31G(d,p) level of theory, and the lower barrier contributions are incorporated into entropy and heat capacity data. The standard enthalpies of formation at 298 K are evaluated using isodesmic reaction schemes with several work reactions for each species. Recommended values derived from the most stable conformers of respective nitro‐ and nitrite isomers include −30.57 and −28.44 kcal mol−1 for n‐propane‐, −33.89 and −32.32 kcal mol−1 for iso‐propane‐, −42.78 and −41.36 kcal mol−1 for tert‐butane‐nitro compounds and nitrites, respectively. Entropy and heat capacity values are also reported for the lower homologues: nitromethane, nitroethane, and corresponding nitrites. © 2010 Wiley Periodicals, Inc. Int J Chem Kinet 42: 181–199, 2010
Letter to the editor: Electronic data formats for open storage of published chemical kinetic data
Authors: West Richard H. , Magoon Gregory R. 
Published: January 2010

AbstractIn support of the Editor's goal of providing open storage of chemical kinetic data published in the International Journal of Chemical Kinetics, we propose the adoption of XML formats from PrIMe (www.primekinetics.org) for species identification and thermochemical data, and of Chemical Markup Language (CML) for three‐dimensional molecular geometries. Examples are provided in the online supplemental material of an article in this issue (Snitsiriwat, S.; Asatryan, R.; Bozzelli, J. W. Int J Chem Kinet 2010, 42, 181–199). We invite the input and assistance of the international chemical kinetics community in developing and refining these standards. © 2010 Wiley Periodicals, Inc. Int J Chem Kinet 42: 200–201, 2010
Confined modified realizability
Authors: Ferreira Gilda , Oliva Paulo 
Published: January 2010

AbstractWe present a refinement ofthe bounded modified realizability which provides both upper and lower bounds for witnesses. Our interpretation is based on a generalisation of Howard/Bezem's notion of strong majorizability. We show how the bounded modified realizability coincides with (a weak version of) our interpretation in the case when least elements exist (e.g. natural numbers). The new interpretation, however, permits the extraction of more accurate bounds, and provides an ideal setting for dealing directly with data types whose natural ordering is not well‐founded (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Soft ordered semigroups
Authors: Jun Young Bae , Lee Kyoung Ja , Khan Asghar 
Published: January 2010

AbstractMolodtsov introduced 1999 the concept of soft set as a new mathematical tool for dealing with uncertainties that is free from the difficulties that have troubled the usual theoretical approaches. In this paper we apply the notion of soft sets by Molodtsov to ordered semigroups. The notions of (trivial, whole) soft ordered semigroup, soft ordered subsemigroup, soft left (right) ideal, and left (right) idealistic soft ordered semigroup are introduced, and various related properties are investigated (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Analyzing completeness of axiomatic functional systems for temporal × modal logics
Authors: Burrieza Alfredo , de Guzmán Inmaculada P. , Muñoz‐Velasco Emilio 
Published: January 2010

AbstractIn previous works, we presented a modification of the usual possible world semantics by introducing an independent temporal structure in each world and using accessibility functions to represent the relation among them. Different properties ofthe accessibility functions (being injective, surjective, increasing, etc.) have been considered and axiomatic systems (called functional) which define these properties have been given. Only a few ofthese systems have been proved tobe complete. The aim ofthis paper is to make a progress in the study ofcompleteness for functional systems. For this end, we use indexes as names for temporal flows and give new proofs of completeness. Specifically, we focus our attention on the system which defines injectivity, because the system which defines this property without using indexes was proved to be incomplete in previous works. The only system considered which remains incomplete is the one which defines surjectivity, even ifwe consider a sequence ofnatural extensions ofthe previous one (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Degree spectra and immunity properties
Authors: Csima Barbara F. , Kalimullin Iskander S. 
Published: January 2010

AbstractWe analyze the degree spectra of structures in which different types of immunity conditions are encoded. In particular, we give an example of a structure whose degree spectrum coincides with the hyperimmune degrees. As a corollary, this shows the existence of an almost computable structure of which the complement of the degree spectrum is uncountable (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Opposing actions of insulin and arsenite converge on PKCδ to alter keratinocyte proliferative potential and differentiation
Authors: Reznikova Tatiana V. , Phillips Marjorie A. , Patterson Timothy J. , Rice Robert H. 
Published: January 2010

AbstractWhen cultured human keratinocytes reach confluence, they undergo a program of changes replicating features of differentiation in vivo, including exit from the proliferative pool, increased cell size, and expression of specialized differentiation marker proteins. Previously, we showed that insulin is required for some of these steps and that arsenite, a human carcinogen in skin and other epithelia, opposes the differentiation process. In present work, we show that insulin signaling, probably through the IGF‐I receptor, is required for the increase in cell size accompanying differentiation and that this is opposed by arsenite. We further examine the impact of insulin and arsenite on PKCδ, a known key regulator of keratinocyte differentiation, and show that insulin increases the amount, tyrosine phosphorylation, and membrane localization of PKCδ. All these effects are prevented by exposure of cells to arsenite or to inhibitors of downstream effectors of insulin (phosphotidylinositol 3‐kinase and mammalian target of rapamycin). Retrovirally mediated expression of activated PKCδ resulted in increased loss of proliferative potential after confluence and greatly increased formation of cross‐linked envelopes, a marker of keratinocyte terminal differentiation. These effects were prevented by removal of insulin, but not by arsenite addition. We further demonstrate a role for src family kinases in regulation of PKCδ. Finally, inhibiting epidermal growth factor receptor kinase activity diminished the ability of arsenite to prevent cell enlargement and to suppress insulin‐dependent PKCδ amount and tyrosine 311 phosphorylation. Thus suppression of PKCδ signaling is a critical feature of arsenite action in preventing keratinocyte differentiation and maintaining proliferative capability. © 2010 Wiley‐Liss, Inc.
Enhanced expression of cancer testis antigen genes in glioma stem cells
Authors: Yawata Toshio , Nakai Eiichi , Park Kae Chang , Chihara Takahiro , Kumazawa Ayano , Toyonaga Shinichi , Masahira Takanori , Nakabayashi Hiromichi , Kaji Takao , Shimizu Keiji 
Published: January 2010

AbstractCancer stem cells are an important target for effective therapy, since they show tumorigenicity, chemoresistance, and radioresistance. We isolated cancer stem cells from glioma cell lines and tissues and examined the expression of cancer testis antigen (CTA) genes as potential target molecules for cancer vaccine therapy. CTA genes were highly and frequently expressed in cancer stem cells compared with differentiated cells. In addition, histone acetylation levels in the promoter regions of CTA genes were high in cancer stem cells and low in differentiated cells, while DNA methylation analysis of the promoter regions revealed hypomethylation in cancer stem cells. This epigenetic difference between cells leads to heterogeneous expression of CTA genes in the tumor mass, which consists of cells at various levels of differentiation. Moreover, the expression level of HLA class I antigens was not affected by the differentiation status, suggesting that CTA genes may present as surface antigens in cancer stem cells. Taken together, these findings suggest that CTA genes may be attractive candidates for targeted vaccine therapy against cancer stem cells in glioma patients. © 2010 Wiley‐Liss, Inc.
Therapeutic potential of nucleic acid‐binding isoquinoline alkaloids: Binding aspects and implications for drug design
Authors: Bhadra Kakali , Kumar Gopinatha Suresh 
Published: January 2010

AbstractIsoquinoline alkaloids represent a group of natural products with remarkable importance in the contemporary biomedical research and drug discovery programs. Several members of this group exhibit immense pharmacological and biological properties, including potential anticancer properties. Although the molecular targets of these alkaloids are not yet clearly delineated, extensive research in this area continues to build up new data that are clinically exploitable. The gross structural features of many of the members DNA interaction are more or less clear, but the mystery still remains on many aspects of their binding, including specificity and energetics. RNA‐binding aspects of these alkaloids are being elucidated. More recent advancements in analytical instrumentation have enabled clearer elucidation and correlation of the structural and energetic aspects of the interaction. In this review, we report up‐to‐date details of the interaction of berberine, palmatine, and jatrorrhizine of the protoberberine group, sanguinarine from the benzophananthridine group, and several of their synthetic derivatives, such as coralyne, berberrubine, palmatrubine, and jatrorubin with nucleic acids have been reviewed. These studies, taken together up to now, have led to interesting knowledge on the mode, mechanism, specificity of binding, and correlation between structural aspects and energetics enabling a complete set of guidelines for design of new drugs. In contemporary research, several derivatives of these natural alkaloids are being prepared and investigated in several laboratories for ultimate discovery of new compounds that can be used as effective therapeutic agents. © 2010 Wiley Periodicals, Inc. Med Res Rev 31:821‐862, 2011
Measuring patient satisfaction with exercise therapy for knee osteoarthritis: evaluating the utility of the physiotherapy outpatient survey
Authors: French H.P. , Keogan F. , Gilsenan C. , Waldron L. , O'Connell P. 
Published: January 2010

AbstractObjectives. To assess patient satisfaction with exercise for knee osteoarthritis (OA). Methods. A convenience sample of 27 patients recruited to a randomized controlled trial (RCT) comparing open kinetic chain and closed kinetic chain exercises for knee OA were reassessed at nine months post‐randomization. Clinical outcomes included self‐report and physical performance measures of function and pain severity. Patients also completed the Physiotherapy Outpatient Survey (POPS), which is a multi‐dimensional measure of patient satisfaction with physiotherapy. Results. There was no significant difference in satisfaction between the two intervention groups. Overall mean satisfaction for the entire cohort was 4.07 of a maximum score of 5 (standard deviation (SD) = 0.52). Lower levels of satisfaction with outcome (mean = 3.56, SD = 0.8) were reported compared with other domains of expectations, communication, organization and the therapist (mean = 3.79–4.49; SDs = 0.42–0.92). Both intervention groups improved from baseline on clinical outcomes of pain, self‐report function and walking distance, with no significant differences between the two groups. Conclusions. High levels of satisfaction were reported in this subsample of knee OA patients participating in an RCT evaluating the effects of different exercise approaches for knee OA. Satisfaction varied depending on the satisfaction domain, with lower satisfaction with outcome compared with other aspects of care. The POPS questionnaire can be used to measure the multi‐dimensional aspects of satisfaction with physiotherapy. Copyright ? 2010 John Wiley & Sons, Ltd.
Somatosensory evoked potential monitoring of the brachial plexus during a woodward procedure for correction of Sprengel's deformity
Authors: Shea Kevin G. , Apel Peter J. , Showalter Larry D. , Bell William L. 
Published: January 2010

AbstractSprengel's deformity is the most common congenital deformity of the shoulder. A known complication of correcting this deformity is brachial plexus palsy. In this study we used somatosensory evoked potential (SSEP) monitoring during correction of a Sprengel's deformity and identified an early iatrogenic brachial plexus injury. The operation was modified, and permanent nerve injury was avoided. We recommend that SSEP monitoring be considered in procedures to correct Sprengel's deformity. Muscle Nerve 41: 262–264, 2010
A practical method to estimate crack openings in concrete structures
Authors: Matallah M. , La Borderie C. , Maurel O. 
Published: January 2010

AbstractNumerical modelling of concrete cracking requires robust models able to describe opening and propagation of cracks. Structural concrete codes provide practical relations to describe crack openings. However, these empirical methods were developed for specific structures and cannot be used for general applications. Here, a continuous modelling approach based on damage mechanics is used to compute crack openings in a tie‐beam concrete structure. We propose a post‐processing method to extract crack openings from a continuum damage finite element computation. This method can be applied to all continuum damage/plasticity models. The tie‐beam concrete is characterized by a weak stress gradient; this aspect complicates predictions of crack positions and number. A stochastic method is used to take into account the spatial variability in concrete properties and create a spatially correlated random property field. Copyright © 2010 John Wiley & Sons, Ltd.
Androgen depletion up‐regulates cadherin‐11 expression in prostate cancer
Authors: Lee Yu‐Chen , Cheng Chien‐Jui , Huang Miao , Bilen Mehmet A , Ye Xiangcang , Navone Nora M , Chu Khoi , Kao Hsin‐Hsin , Yu‐Lee Li‐Yuan , Wang Zhengxin , Lin Sue‐Hwa 
Published: January 2010

AbstractMen with castration‐resistant prostate cancer (PCa) frequently develop metastasis in bone. The reason for this association is unclear. We have previously shown that cadherin‐11 (also known as OB‐cadherin), a homophilic cell adhesion molecule that mediates osteoblast adhesion, plays a role in the metastasis of PCa to bone. Here, we report that androgen‐deprivation therapy up‐regulates cadherin‐11 expression in PCa. In human PCa specimens, immunohistochemical staining showed that 22/26 (85%) primary PCa tumours from men with castration‐resistant PCa expressed cadherin‐11. In contrast, only 7/50 (14%) androgen‐dependent PCa tumours expressed cadherin‐11. In the MDA–PCa‐2b xenograft animal model, cadherin‐11 was expressed in the recurrent tumours following castration. In the PCa cell lines, there is an inverse correlation between expression of cadherin‐11 and androgen receptor (AR), and cadherin‐11 is expressed in very low levels or not expressed in AR‐positive cell lines, including LNCaP, C4‐2B4 and VCaP cells. We showed that AR likely regulates cadherin‐11 expression in PCa through an indirect mechanism. Although re‐expression of AR in the AR‐negative PC3 cells led to the inhibition of cadherin‐11 expression, depletion of androgen from the culture medium or down‐regulation of AR by RNA interference in the C4‐2B4 cells or VCaP cells only produced a modest increase of cadherin‐11 expression. Promoter analysis indicated that cadherin‐11 promoter does not contain a typical AR‐binding element, and AR elicits a modest inhibition of cadherin‐11 promoter activity, suggesting that AR does not regulate cadherin‐11 expression directly. Together, these results suggest that androgen deprivation up‐regulates cadherin‐11 expression in prostate cancer, and this may contribute to the metastasis of PCa to bone. Our study suggests that therapeutic strategies that block cadherin‐11 expression or function may be considered when applying androgen‐ablation therapy. Copyright © 2010 Pathological Society of Great Britain and Ireland. Published by John Wiley & Sons, Ltd.
High efficiency all‐GaAs solar cell
Authors: Belghachi Abderrahmane , Helmaoui Abderrachid , Cheknane Ali 
Published: January 2010

AbstractThe reduction of surface recombination in GaAs solar cells is known to be a major concern for photovoltaic cells designers. A common technique used to reduce this effect is to cover the GaAs surface with a wide band gap window layer, therefore the creation of a heterojunction. To avoid a heterojunction with its inconveniences; interface surface states, poor photon absorption in addition to the technological exigencies, one can use an all‐GaAs solar cell. In this type of structure, a thin highly doped layer is created at the surface known as a front surface field (FSF). The main role of an FSF layer is to reduce the effect of front surface recombination and the enhancement of light‐generated free carriers' collection. This is achieved by the drastic reduction of the effective recombination at the emitter upper boundary. In this work, a simple analytical model is used to simulate the influence of the FSF layer on GaAs solar cell parameters; photocurrent, open circuit voltage and energy conversion efficiency. The effects of the FSF layer doping density and its thickness on the cell performance are discussed by using computed results. Copyright © 2010 John Wiley & Sons, Ltd.
Trans‐Proteomic Pipeline supports and improves analysis of electron transfer dissociation data sets
Authors: Deutsch Eric W. , Shteynberg David , Lam Henry , Sun Zhi , Eng Jimmy K. , Carapito Christine , von Haller Priska D. , Tasman Natalie , Mendoza Luis , Farrah Terry , Aebersold Ruedi 
Published: January 2010

AbstractElectron transfer dissociation (ETD) is an alternative fragmentation technique to CID that has recently become commercially available. ETD has several advantages over CID. It is less prone to fragmenting amino acid side chains, especially those that are modified, thus yielding fragment ion spectra with more uniform peak intensities. Further, precursor ions of longer peptides and higher charge states can be fragmented and identified. However, analysis of ETD spectra has a few important differences that require the optimization of the software packages used for the analysis of CID data or the development of specialized tools. We have adapted the Trans‐Proteomic Pipeline to process ETD data. Specifically, we have added support for fragment ion spectra from high‐charge precursors, compatibility with charge‐state estimation algorithms, provisions for the use of the Lys‐C protease, capabilities for ETD spectrum library building, and updates to the data formats to differentiate CID and ETD spectra. We show the results of processing data sets from several different types of ETD instruments and demonstrate that application of the ETD‐enhanced Trans‐Proteomic Pipeline can increase the number of spectrum identifications at a fixed false discovery rate by as much as 100% over native output from a single sequence search engine.
Studies on the adsorption of arsenic on calix[6]arene
Authors: Chennakesavulu K. , Raju G. Bhaskar , Prabhakar S. 
Published: January 2010

Abstractp‐tert‐butyl calix[6]arene (PTC6) was synthesized and characterized by solid‐ and liquid‐state NMR and LC‐MS techniques. The adsorption of arsenite and arsenate on calix[6]arene under different pH conditions and adsorbate doses was studied. The maximum adsorption of arsenic species on calix[6]arene was observed around neutral pH and the adsorption density of As (III) was higher than that of As (V). The adsorption of neutral H3AsO3 and negatively charged H2AsO molecules on calix[6]arene was attributed to the condensation reaction between hydroxyl groups of PTC6 and arsenic species. The complexation of arsenite with phenolic oxygen was confirmed by solid‐state 13C NMR CP‐MAS. Exo attack mechanism was proposed to describe the interaction of arsenous and arsenic acid molecules with PTC6. The specific interaction between calix[6]arene and arsenic species was further substantiated by zeta‐potential (ζ‐potential) measurements and free energy of adsorption. The free energy of adsorption ($\Delta G_{{\rm ads}}^{\rm o} $) estimated from Stern–Grahame equation was found to be 25 kJ/mole for As (III) and 19 kJ/mole for As (V). Copyright © 2010 John Wiley & Sons, Ltd.
A theoretical density functional study of association of Zn2+ with oxazolidine and its thio derivatives in the gas phase
Authors: Safi Zaki S. , Lamsabhi Al Mokhtar 
Published: January 2010

AbstractWe have performed density functional theory (DFT) calculations in order to study the gas‐phase interaction of oxo‐ and thio‐oxazolidine derivatives with Zn2+. The calculations were performed at B3LYP/6‐311+(2df,2p) level of theory. It has been found, in all cases, that the direct association of Zn2+ with the carbonyl and thiocarbonyl groups takes place at the heteroatom attached to position 2 irrespective of its nature. This preference has been attributed to the resonance effects caused by the nearest heteroatoms (oxygen and nitrogen). The most stable complexes correspond to structures with Zn2+ bridging between the heteroatom at position 2 or 4 of the 4‐ or 2‐enol (or the 4‐ or 2‐enethiol) tautomer and the dehydrogenated ring nitrogen atom, N3. Zn2+ association has a clear catalytic effect on the tautomerization processes which connect the oxo–thione forms with the enol–enethiol tautomers. Hence, although the enol–enethiol tautomers of oxazolidine and its thio derivatives should not be observed in the gas phase, the corresponding Zn2+ complexes are the most stable species and should be accessible, because the tautomerization barriers are smaller than the Zn2+ binding energies. Copyright © 2010 John Wiley & Sons, Ltd.