bluuebunny/crossref_metadata_2025_split huggingface dataset:
β‐Peptide Conjugates: Syntheses and CD and NMR Investigations of β/α‐Chimeric Peptides, of a DPA‐β‐Decapeptide, and of a PEGylated β‐Heptapeptide
Authors: Gardiner James , Mathad Raveendra I. , Jaun Berhard , Schreiber Jürg V. , Flögel Oliver , Seebach Dieter 
Published: December 2009

Abstractβ3‐Peptides consisting of six, seven, and ten homologated proteinogenic amino acid residues have been attached to an α‐heptapeptide (all d‐amino acid residues; 4), to a hexaethylene glycol chain (PEGylation; 5c), and to dipicolinic acid (DPA derivative 6), respectively. The conjugation of the β‐peptides with the second component was carried out through the N‐termini in all three cases. According to NMR analysis (CD3OH solutions), the (M)‐314‐helical structure of the β‐peptidic segments was unscathed in all three chimeric compounds (Figs. 2, 4, and 5). The α‐peptidic section of the α/β‐peptide was unstructured, and so was the oligoethylene glycol chain in the PEGylated compound. Thus, neither does the appendage influence the β‐peptidic secondary structure, nor does the latter cause any order in the attached oligomers to be observed by this method of analysis. A similar conclusion may be drawn from CD spectra (Figs. 1, 3, and 5). These results bode well for the development of delivery systems involving β‐peptides.
Electron localizability indicators ELI–D and ELIA for highly correlated wavefunctions of homonuclear dimers. I. Li2, Be2, B2, and C2
Authors: Bezugly Viktor , Wielgus Pawel , Kohout Miroslav , Wagner Frank R. 
Published: December 2009

AbstractElectron localizability indicators based on the parallel‐spin electron pair density (ELI–D) and the antiparallel‐spin electron pair density (ELIA) are studied for the correlated ground‐state wavefunctions of Li2, Be2, B2, and C2 diatomic molecules. Different basis sets and reference spaces are used for the multireference configuration interaction method following the complete active space calculations to investigate the local effect of electron correlation on the extent of electron localizability in position space determined by the two functionals. The results are complemented by calculations of effective bond order, vibrational frequency, and Laplacian of the electron density at the bond midpoint. It turns out that for Li2, B2, and C2 the reliable topology of ELI–D is obtained only at the correlated level of theory. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010
A molecular mechanics model for imatinib and imatinib:kinase binding
Authors: Aleksandrov Alexey , Simonson Thomas 
Published: December 2009

AbstractImatinib is an important anticancer drug, which binds specifically to the Abl kinase and blocks its signalling activity. To model imatinib:protein interactions, we have developed a molecular mechanics force field for imatinib and four close analogues, which is consistent with the CHARMM force field for proteins and nucleic acids. Atomic charges and Lennard‐Jones parameters were derived from a supermolecule ab initio approach. We considered the ab initio energies and geometries of a probe water molecule interacting with imatinib fragments at 32 different positions. We considered both a neutral and a protonated imatinib. The final RMS deviation between the ab initio and force field energies, averaged over both forms, was 0.2 kcal/mol. The model also reproduces the ab initio geometry and flexibility of imatinib. To apply the force field to imatinib:Abl simulations, it is also necessary to determine the most likely imatinib protonation state when it binds to Abl. This was done using molecular dynamics free energy simulations, where imatinib is reversibly protonated during a series of MD simulations, both in solution and in complex with Abl. The simulations indicate that imatinib binds to Abl in its protonated, positively‐charged form. To help test the force field and the protonation prediction, we did MD free energy simulations that compare the Abl binding affinities of two imatinib analogs, obtaining good agreement with experiment. Finally, two new imatinib variants were considered, one of which is predicted to have improved Abl binding. This variant could be of interest as a potential drug. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010
A first principle study of the structural, vibrational and electronic properties of tetrathiafulvalene adsorbed on Ag(110) and Au(110) surfaces
Authors: Martorell Benjamí , Clotet Anna , Fraxedas Jordi 
Published: December 2009

AbstractWe have studied the adsorption properties of a charge donor organic molecule, tetrathiafulvalene (TTF), on the (110) surfaces of silver and gold by means of the generalized gradient approach of the density functional theory using periodic slab models. This molecule is the core building block of a host of molecular materials exhibiting extremely reach phase diagrams with a variety of ground states. The interfaces formed with metallic surfaces have received only limited attention, despite of their relevance. We have determined the stable adsorption sites for two unit cells representing high and low coverage, which are determinant for the adsorption properties of TTF on the surface. The preferential chemisorption is via the direct interaction of sulfur atoms with the Ag or Au atoms on top sites. All adsorbed TTF are more stable than gas phase TTF. The simulation of the vibrational spectra has permitted us to find the fingerprints of these structures to characterize them on this surface. The donor nature of TTF induces charge transfer to the metallic surfaces. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010
An ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution
Authors: Kritayakornupong Chinapong , Vchirawongkwin Viwat , Rode Bernd M. 
Published: December 2009

AbstractAn ab initio quantum mechanical charge field (QMCF) molecular dynamics simulation has been performed to study the structural and dynamical properties of a dilute aqueous HCl solution. The solute molecule HCl and its surrounding water molecules were treated at Hartree‐Fock level in conjunction with Dunning double‐ζ plus polarization function basis sets. The simulation predicts an average HCl bond distance of 1.28 Å, which is in good agreement with the experimental value. The HHCl···Ow and ClHCl···Hw distances of 1.84 and 3.51 Å were found for the first hydration shell. At the hydrogen site of HCl, a single water molecule is the most preferred coordination, whereas an average coordination number of 12 water molecules of the full first shell was observed for the chloride site. The hydrogen bonding at the hydrogen site of HCl is weakened by proton transfer reactions and an associated lability of ligand binding. Two proton transfer processes were observed in the QMCF MD simulation, demonstrating acid dissociation of HCl. A weak structure‐making/breaking effect of HCl in water is recognized from the mean residence times of 2.1 and 0.8 ps for ligands in the neighborhood of Cl and H sites of HCl, respectively. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010
An ecological examination of rural mozambican women's attainment of postwar wellbeing
Authors: Deacon Zermarie , Sullivan Cris 
Published: December 2009

AbstractWomen's experiences of warfare and postwar recovery are qualitatively different from those of men. However, to date, the processes whereby women recover from the gendered impacts of war have not been sufficiently explored. In order to address this gap in the literature and to inform policies and services aimed at women recovering from warfare, a qualitative investigation was conducted of the process whereby women in one rural community in northern Mozambique attained wellbeing in the wake of war. Findings indicate that factors at all levels of the socio‐ecological system were significant in supporting women's attainment of postwar wellbeing. © 2009 Wiley Periodicals, Inc.
Defining the heterogeneity of skeletal muscle‐derived side and main population cells isolated immediately ex vivo
Authors: Kallestad Kristen M. , McLoon Linda K. 
Published: December 2009

AbstractMyoblast transfer therapy for Duchenne muscular dystrophy (DMD) largely fails due to cell death and inability of transplanted cells to engraft in diseased muscles. One method attempting to enrich for cell subpopulations is the Hoechst 33342 dye exclusion assay, yielding a side population (SP) thought to be progenitor enriched and a main population (MP). However, in vitro and transplant studies yielded inconsistent results relative to downstream progeny. Cell surface markers expressed by skeletal muscle‐derived MP and SP cells have not been fully characterized directly ex vivo. Using flow cytometry, MP and SP cells were characterized based on their expression of several well‐accepted progenitor cell antigens. Both the MP and SP populations are heterogeneous and overlapping in the cells they contain. The percentages of cells in each population vary with species and specific muscle examined. MP and SP populations contain both satellite and multipotent progenitor cells, based on expression of CD34, Sca‐1, Pax7, and M‐cadherin. Thus, isolation using this procedure cannot be used to predict downstream differentiation outcomes, and explains the conflicting literature on these cells. Hoechst dye also results in significant mortality of sorted cells. As defined subpopulations are easily obtained using flow cytometry, sorting immediately ex vivo based on accepted myogenic precursor cell markers will yield superior results in terms of cell homogeneity for transplantation therapy. J. Cell. Physiol. 222: 676–684, 2010. © 2009 Wiley‐Liss, Inc.
Fully automated liquid extraction‐based surface sampling and ionization using a chip‐based robotic nanoelectrospray platform
Authors: Kertesz Vilmos , Van Berkel Gary J. 
Published: December 2009

AbstractA fully automated liquid extraction‐based surface sampling device utilizing an Advion NanoMate chip‐based infusion nanoelectrospray ionization system is reported. Analyses were enabled for discrete spot sampling by using the Advanced User Interface of the current commercial control software. This software interface provided the parameter control necessary for the NanoMate robotic pipettor to both form and withdraw a liquid microjunction for sampling from a surface. The system was tested with three types of analytically important sample surface types, viz., spotted sample arrays on a MALDI plate, dried blood spots on paper, and whole‐body thin tissue sections from drug dosed mice. The qualitative and quantitative data were consistent with previous studies employing other liquid extraction‐based surface sampling techniques. Published in 2009 by John Wiley & Sons, Ltd.
Synthesis of Amphiphilic and Double‐Hydrophilic Block Copolymers Containing Poly(vinyl amine) Segments by RAFT Polymerization of N‐Vinylphthalimide
Authors: Maki Yuya , Mori Hideharu , Endo Takeshi 
Published: December 2009

AbstractWe report on the controlled synthesis of amphiphilic and double‐hydrophilic block copolymers having poly(vinyl amine) segments by the reversible addition–fragmentation chain transfer (RAFT) polymerization of N‐vinylphthalimide (NVPI), followed by deprotection. The block copolymer poly(NVPI)‐b‐poly(N‐isopropylacrylamide) with a controlled molecular weight and low molecular mass distribution was obtained by the polymerization of N‐isopropylacrylamide (NIPAAm) using dithiocarbamate‐terminated poly(NVPI). The chain extension from the dithiocarbamate‐terminated polystyrene to NVPI could be controlled well under suitable conditions, and provided the block copolymer, polystyrene‐b‐poly(NVPI). We also investigated the thermoresponsive and optoelectronic properties and the aggregation behavior of double hydrophilic and amphiphilic block copolymers obtained after deprotection.magnified image
HPLC fingerprints combined with principal component analysis, hierarchical cluster analysis and linear discriminant analysis for the classification and differentiation of Peganum sp. indigenous to China
Authors: Cheng Xue‐mei , Zhao Ting , Yang Tao , Wang Chang‐hong , Bligh S. W. Annie , Wang Zheng‐tao 
Published: December 2009

AbstractIntroduction – Seeds of wild Peganum harmala Linn., P. multisectum (Maxim) Bobr., P. nigellastrum Bunge and a probable indeterminate species, herein referred to as P. variety, are commonly used in Chinese medicine. These seeds cannot be differentiated based on morphology.Objective – Seeds of P. harmala Linn., P. multisectum (Maxim) Bobr., P. nigellastrum Bunge and P. variety were collected in different provinces in China and their HPLC profiles were recorded for statistical analysis and pattern recognition.Methodology – HPLC chromatograms of seed extracts were recorded under the same conditions. Individual HPLC chromatograms for each species were evaluated against the mean chromatogram for the same species generated using a similarity evaluation computer program. Data from chromatographic fingerprints were also processed using principal component analysis (PCA), hierarchical cluster analysis (HCA) and linear discriminant analysis (LDA).Results – The Peganum sp. seed extracts had similar HPLC fingerprints but with some inter‐specific differences. The chromatographic fingerprints combined with PCA, HCA and LDA could distinguish the seeds of the different species of Peganum investigated.Conclusion – HPLC fingerprints can be used to authenticate and differentiate the seeds of three different species of genus Peganum indigenous to China. The results indicated that the unidentified P. variety might indeed be a new species or variety. Copyright © 2009 John Wiley & Sons, Ltd.
Facing haematopoietic stem‐cell transplantation: do patients and their physicians agree regarding the prognosis?
Authors: Grulke Norbert , Bailer Harald 
Published: December 2009

AbstractObjective: To evaluate the correlation and concordance between patients' and physicians' estimations of prognoses before initiation of the conditioning regimen for allogeneic haematopoietic stem‐cell transplantation.Methods: A total of 123 patients and their attending physicians were asked to estimate a prognosis on a six‐point scale. The patients were also asked to fill out questionnaires addressing their psychological state and coping.Results: The mean prognostic estimations differed by 1.17 points (p<0.001), with the patients being more optimistic than the physicians. With respect to concordance: Pearson correlation r=0.024 (ns); unweighted kappa and kappa with linear weighting are 0.115 and 0.068, respectively. The prognostic estimates of the patients correlated with their psychological state, but not with the objective disease‐ or treatment‐related variables, whereas the physicians' estimates were partially based on such objective factors.Conclusions: A clear significant association between actual survival and the physicians' estimates, but not the patients' estimates, was observed. If agreement regarding the prognosis exists, the relationship between physicians' and patients' estimates is probably non‐linear. Assessing one's chances of being cured is a highly emotional task, and psychological processes such as denial or repression most likely play a decisive role. Moreover, collusion between the patient and physician may be inevitable in this situation. Whether it is desirable to gain concordance and who will benefit from such efforts must be discussed and empirically studied. Copyright © 2009 John Wiley & Sons, Ltd.
Prenatal diagnosis and outcome of partial agenesis and hypoplasia of the corpus callosum
Authors: Ghi T. , Carletti A. , Contro E. , Cera E. , Falco P. , Tagliavini G. , Michelacci L. , Tani G. , Youssef A. , Bonasoni P. , Rizzo N. , Pelusi G. , Pilu G. 
Published: December 2009

AbstractObjectiveTo present antenatal sonographic findings and outcome of fetuses with hypoplasia or partial agenesis of the corpus callosum.MethodsThe database of our ultrasound laboratory was searched retrospectively for cases of hypoplasia or partial agenesis of the corpus callosum suspected at antenatal neurosonography between 1998 and 2008 and confirmed by pathology or postnatal neuroimaging. In surviving infants, clinical follow‐up had been arranged to assess neurodevelopmental outcome.ResultsNineteen fetuses with callosal underdevelopment were identified at a median gestational age of 22 (range, 21–33) weeks and confirmed at follow‐up, including 14 with partial agenesis and five with hypoplasia. Among the 14 fetuses with partial agenesis, there were additional brain findings in 10, including two with absent cavum septi pellucidi, four with mild isolated ventriculomegaly and four with cerebellar abnormalities, two of which also had ventriculomegaly. Pregnancy was terminated electively in seven of the cases with partial agenesis and there was one neonatal death. Among the six surviving infants, neurodevelopmental outcome was appropriate for age in three at follow up, including two cases with isolated partial agenesis of the corpus callosum. Among the five fetuses with prenatally diagnosed callosal hypoplasia, additional anomalies were present in four. Two cases were terminated electively and three were alive at the time of writing, with a median age of 3 years. Among them, apparently normal neurological development was observed in only one case.ConclusionsAn antenatal diagnosis of callosal underdevelopment is possible by expert sonography. There is often association with other major anomalies. However, even in fetuses with apparently isolated findings, the prognosis is uncertain. Copyright © 2009 ISUOG. Published by John Wiley & Sons, Ltd.
Sleep patterns and impulse control among Japanese junior high school students
Authors: Abe Takeru , Hagihara Akihito , Nobutomo Koichi 
Published: December 2009

ABSTRACTAdolescents with decreased impulse control exhibit behavioral problems. Lifestyles are related to impulse control. However, the relations of sleep patterns and impulse control among adolescents are unknown. Thus we examined how sleep patterns were associated with impulse control among Japanese junior high school students. Surveys were completed by a nationwide sample of 1934 students. A significant association between decreased impulse control and bedtimes after midnight was revealed. Specific lifestyle factors related to bedtimes after midnight were older age, greater numbers of hours spent watching television, lack of participation in an extracurricular activity, greater use of convenience stores, and increased attendance at cram schools. This study revealed that going to sleep after midnight was significantly related to decreased impulse control among adolescents. Data about specific lifestyle factors related to going to sleep after midnight should be useful in preventing those behaviors demonstrated by school children that derive from decreased impulse control.
Effects of pain management on sleep in preterm infants
Authors: Axelin Anna , Kirjavainen Jarkko , Salanterä Sanna , Lehtonen Liisa 
Published: December 2009

AbstractBackground: This study was conducted to gain better understanding of the prolonged effects of pain and pain management on preterm infants’ sleep.Aim: The hypothesis was that the sleep structure in very preterm infants is different after painful procedures with pain management (facilitated tucking by parents (FTP), oral glucose, and oxycodone) than without pain management (oral water as placebo).Methods: A prospective randomized placebo‐controlled cross‐over trial design was used. Thirteen‐hour polysomnographic recordings were conducted when the study infants (n = 18) were at a post‐conceptional age of 28–32 weeks. During the recordings, the standardized nursing care periods were carried out with different forms of pain management administered at 3‐h intervals. Sleep structure was analyzed before and after the interventions. The main hypothesis was analyzed using mixed models.Results: During the first post‐intervention hour, the amount of rapid eye movement (REM) sleep decreased after all interventions regardless of pain management (p < 0.001). However, the oxycodone treatment further reduced the amount of REM sleep to 48.0% (SD 14.9) compared to other interventions: oral glucose to 64.4% (SD 12.8), (p < 0.001); placebo to 62.9% (SD 16.1), (p < 0.001); and FTP to 61.6% (SD 1.9), (p = 0.004). In addition, sleep onset comprised non‐rapid eye movement (NREM) sleep more frequently after oxycodone (50%) compared to placebo (6%, p = 0.006), oral glucose (11%, p = 0.019) or FTP (17%, p = 0.056).Conclusion: Pain management with oxycodone markedly altered the structure of the subsequent sleep period. This reduced amount of REM sleep may have consequences for brain development in preterm infants.
Duration and adherence of antidepressant treatment (2003 to 2007) based on prescription database
Authors: Serna M.C. , Cruz I. , Real J. , Gascó E. , Galván L. 
Published: December 2009

AbstractBackgroundMany patients discontinue antidepressant therapy long before the six-month minimum duration recommended for the treatment of major depression and many other diagnoses.PurposeTo estimate the duration of antidepressant treatment and to analyse the following factors in relation to treatment adherence: age, sex, polypharmacy and type of drug.MethodsRetrospective cohort followed up for five years (2003–2007) based on prescription database. Selection criteria: Users who had received at least one antidepressant prescription in 2003 and who had not received antidepressants during the previous 12 months.Variables studiedAge, sex, drug, polypharmacy, period of treatment, packs dispensed. Adequate adherence was defined as dispensation of medication during at least 80% of the treatment period, and compliance was defined as good when, in addition, the treatment lasted more than four months.ResultsOf the 7525 patients selected, 56% abandoned medication during the first four months. Men were more likely to give up medication before time than women. Good compliance was recorded in 22% of patients and was twice as frequent in patients with high levels of polypharmacy than in those with low levels (31% vs. 15.3%). Patients receiving maprotiline, venlafaxine, mirtazapine, citalopram, clomipramine and fluoxetine presented the highest percentages of good compliance.ConclusionsOnly one out of five patients complied with treatment for over four months. Treatment periods were shorter in men. In chronic processes, patients receiving polypharmacy presented the best compliance.
Government communication and democratic governance: Electoral and policy-related information campaigns in Canada
Authors: Howlett Michael , Craft Jonathan , Zibrik Lindsay 
Published: December 2009

Abstract
Government communication is now a large growth industry in many countries. Exactly what is meant by the term, however, varies from author to author. In this paper government communication is conceived as a policy tool or instrument, that is, as a means to give effect to policy goals. Key policy-relevant aspects of the term are examined including differences between the role of government communications in the ‘front-end’ of the public policy and production processes related to agenda-setting, policy formulation and producer activities as opposed to the ‘back-end’ of policy implementation, policy evaluation, consumption and distribution. Two case studies of political and policy-related information campaigns in Canada, one dealing with Elections Canada at the federal level and the second with provincial health policy-making in British Columbia, are examined in order to discern patterns in the use of government communication tools useful as a basis for comparative inquiry into Democratic governance.