bluuebunny/crossref_metadata_2025_split huggingface dataset:
Community Engagement in Children's Environmental Health Research
Authors: Brenner Barbara L. , Manice Melissa P. 
Published: January 2011

AbstractCommunity engagement strategies and skills can build trust and reduce historical mistrust between researchers, communities, and populations being studied, as well as contribute to the quality of study designs, methods, and dissemination of findings. This review paper discusses why community engagement is of increasing importance in children's environmental health research, describes models and the continuum of methods that are used, and discusses their challenges and benefits. Two case studies, representing different study designs and using different community engagement models and methods, and lessons learned from these cases, are described. Community engagement methods are best understood on a continuum based on the degree to which community members or representatives of community populations are involved in research planning, decision‐making, and dissemination. Methods along this continuum include community consultation, community‐based participatory research, and community consent to research. Community engagement knowledge and skills are especially important in the conduct of children's environmental health research, with its emphasis on reducing environmental risks at the community level, the increasing focus on genetics and gene‐environment interactions, and the importance placed on translation of scientific results into behaviors and policies that protect the community. Across study designs, whether qualitative survey research, an observational epidemiology study, or a randomized intervention trial, understanding community interests, norms, and values is necessary to describe attitudes and behaviors of specific population groups, build evidence of cause and effect between environmental exposures and health, and demonstrate the effectiveness of interventions to reduce risks. Mt Sinai J Med 78:85–97, 2011. © 2011 Mount Sinai School of Medicine
Climate Change, Aeroallergens, and Pediatric Allergic Disease
Authors: Sheffield Perry E. , Weinberger Kate R. , Kinney Patrick L. 
Published: January 2011

AbstractThe degree to which aeroallergens are contributing to the global increase in pediatric allergic disease is incompletely understood. We review the evidence that links climate change to changes in aeroallergens such as pollen and outdoor mold concentrations and, subsequently, aeroallergen association with pediatric allergic disease. We specifically explore the evidence on both the exacerbation and the development of allergic disease in children related to outdoor pollen and mold concentrations. Pediatric allergic diseases include atopic dermatitis or eczema, allergic rhinitis or hay fever, and some types of asthma in children, typically defined as < 18 years of age. We discuss how the timing of aeroallergen exposure both in utero and in childhood could be associated with allergies. We conclude that the magnitude and type of health impacts due to climate change will depend on improved understanding of the relationship between climatic variables, multiple allergen factors, and allergic disease. Improved public‐health strategies such as adequate humidity control, optimum air filtration and ventilation, and improved anticipatory public‐health messaging will be critical to adaptation. Mt Sinai J Med 78:78–84, 2011. © 2011 Mount Sinai School of Medicine
Environmental Neurotoxicants and Developing Brain
Authors: Miodovnik Amir 
Published: January 2011

AbstractThe brain of infants and children is uniquely sensitive to environmental neurotoxicants at levels far below those that are known to harm adults. There are multiple windows of vulnerability during which environmental exposures can interfere with normal development. The timing and duration of neurotoxicant exposures during development can give rise to a broad spectrum of structural and functional deficits. Only about 200 chemicals out of more than 80,000 registered with the United States Environmental Protection Agency have undergone extensive neurotoxicity testing, and many chemicals found in consumer goods are not required to undergo any neurodevelopmental testing. The cumulative effects of co‐contaminants and the difficulties in analyzing biomarkers of exposure in human tissues have complicated comprehensive risk assessment. Furthermore, population‐based studies that measure subtle effects on neurobehavioral outcomes are challenging to interpret and costly to conduct. Despite the fact that developmental neurotoxicity may be more severe and irreversible compared with adult toxicity, there is a relative paucity of toxicological data on developing systems for many high‐production chemicals. This article provides an overview of the adverse neurological, cognitive, and behavioral outcomes associated with environmental exposures, with an emphasis on human studies.Mt Sinai J Med 78:58–77, 2011.©2011 Mount Sinai School of Medicine
Protein adsorption materials based on conducting polymers: polypyrrole modified with ω‐(N‐pyrrolyl)‐octylthiol
Authors: Zhang Zhihong , Liang Yan , Liang Ping , Li Chao , Fang Shaoming 
Published: January 2011

AbstractIn order to fabricate a new polymer matrix for application in biochips and to understand the mechanism of adsorption of proteins on conducting polymers, we prepared polypyrrole (PPy) functionalized with ω‐(N‐pyrrolyl)‐octylthiol moieties. The chemical structure of the polymer could be controlled by varying the concentration of pyrrole added as the monomer. Initially, ω‐(N‐pyrrolyl)‐octylthiol was self‐assembled into a monolayer on a gold surface. Thereafter, a layer of uniform and smooth PPy was obtained by the chemical copolymerization of pyrrole and the ω‐(N‐pyrrolyl)‐octylthiol. Bovine serum albumin (BSA) adsorption on the polymer was investigated using surface plasmon resonance spectroscopy and cyclic voltammograms. The chemical structure and monomer components of the as‐prepared films were characterized using Fourier transform infrared spectroscopy and X‐ray photoelectron spectroscopy. Water contact angle measurements were used to assess the surface wettability of the films throughout the preparative procedure. The kinetics of BSA adsorption onto the polymer could be controlled by varying the copolymer thickness and the pH value of the buffer solutions used. Moreover, the electroactivity was changed upon BSA binding. The results suggest that the new conducting polymer may potentially be applied as a more sensitive and reliable matrix in protein sensors. Copyright © 2011 Society of Chemical Industry
Synthesis and characterization of 3,4‐diaryl‐substituted polythiophene derivatives
Authors: Saini Geeta , Jacob Josemon 
Published: January 2011

AbstractA series of polythiophene derivatives bearing 3,4‐diaryl substituents were synthesized starting from commercially available 3,4‐dibromothiophene. The effects of two different aryl substituents, either a 5‐octyl‐2‐thienyl or a 4‐octylphenyl, were investigated in this study. To minimize steric effects on polymerization and conjugation, polymers were synthesized with a bithiophene or a triple‐bond spacer. The resulting polymers show varying solubility in common organic solvents and their UV‐visible absorption spectra in solution exhibit maxima in the range 434–484 nm, which are significantly red‐shifted as compared to those of 3,4‐dialkyl‐substituted polythiophenes. Gel permeation chromatography analysis using polystyrene standards shows a weight‐average molecular weight range of 1.50 × 104–4.40 × 104 g mol−1 for the various polymers. Copyright © 2011 Society of Chemical Industry
Cold unfolding of β‐hairpins: A molecular‐level rationalization
Authors: Riccio Angelo , Graziano Giuseppe 
Published: January 2011

AbstractIsolated β‐hairpins in water have a temperature dependence of their conformational stability qualitatively resembling that of globular proteins, showing both cold and hot unfolding transitions. It is shown that a molecular‐level rationalization of this cold unfolding can be provided extending the approach devised for globular proteins (Graziano G. Phys Chem Chem Phys 2010; 12:14245‐14252). The decrease in the solvent‐excluded volume upon folding, measured by the decrease in the solvent accessible surface area, produces a gain in configurational/translational entropy of water molecules that is the main stabilizing contribution of the folded conformation. This always stabilizing Gibbs energy contribution has a parabolic‐like temperature dependence in water and is exactly counterbalanced at two temperatures (i.e., the cold and hot unfolding temperatures) by the always destabilizing Gibbs energy contribution due to the loss in conformational degrees of freedom of the peptide chain. Proteins 2011; © 2011 Wiley‐Liss, Inc.
Synthesis of new compounds related to the commercial fungicide tricyclazole
Authors: Balcer Jesse L , DeAmicis Carl V , Johnson Peter L , Klosin Jerzy , Whiteker Gregory T , Srinivas Rao C , Dai Donghua 
Published: January 2011

AbstractBACKGROUND: Tricyclazole is a commercial fungicide used to control rice blast. As part of re‐registration activities, samples of metabolites and process impurities are required. In addition, isotopically labeled tricyclazole samples are also required.RESULTS: Four new compounds related to tricyclazole are reported. An isotopically labeled sample of tricyclazole was prepared that contained two 15N atoms and one 13C atom. Radiolabeled tricyclazole with 14C at the triazole C3 position was also synthesized. A new process impurity in technical tricyclazole was identified and synthesized. A new metabolite of tricyclazole was identified, independently synthesized and characterized by X‐ray crystallography.CONCLUSION: A previously unreported metabolite of tricyclazole has been identified and structurally characterized. In addition, a new process impurity has been identified by independent synthesis. Identification of these new compounds has facilitated the continued registration of this important fungicide. Copyright © 2011 Society of Chemical Industry
Electrical penetration graph evidence that pymetrozine toxicity to the rice brown planthopper is by inhibition of phloem feeding
Authors: He Yueping , Chen Li , Chen Jianming , Zhang Juefeng , Chen Liezhong , Shen Jinliang , Zhu Yu Cheng 
Published: January 2011

AbstractBACKGROUND: Pymetrozine is a valuable novel insecticide for control of sucking insects, including the brown planthopper Nilaparvata lugens (Stål), one of the most serious pests on rice. This study was conducted to elucidate the action mechanisms of pymetrozine on the feeding behaviour of the planthopper.RESULTS: The activity test showed that pymetrozine primarily functioned as an antifeedant that caused starvation and death in N. lugens, rather than having neurotoxicity. Pymetrozine‐treated insects died at a significantly slower speed than insects treated with starvation. Electrical penetration graph (EPG) data indicated that pymetrozine significantly increased the duration of non‐probing periods and had a strong inhibition to phloem ingestion. The inhibition was strongly dose dependent, resulting in a complete suppression of the activity in the phloem region when the pymetrozine concentration was increased to 400 mg L−1. Starvation caused by inhibition of phloem ingestion might be a major toxicity mechanism of pymetrozine. EPG data also showed that pymetrozine had no significant effect on stylet movement and duration of xylem sap ingestion.CONCLUSION: The study revealed that pymetrozine disturbed the feeding behaviour of N. lugens mainly by increasing the non‐probe period and inhibiting phloem ingestion. The inhibition resulted in a slow death similar to starvation. Copyright © 2011 Society of Chemical Industry
Using ensemble techniques to advance adaptive one‐factor‐at‐a‐time experimentation
Authors: Sudarsanam Nandan , Frey Daniel D. 
Published: January 2011

AbstractEnsemble Methods are proposed as a means to extendbiAdaptive One‐Factor‐at‐a‐Time (aOFAT) experimentation. The proposed method executes multipleaOFAT experiments on the same system with minor differences in experimental setup, such as ‘starting points’. Experimental conclusions are arrived at by aggregating the multiple, individualaOFATs. A comparison is made to test the performance of the new method with that of a traditional form of experimentation, namely a single fractional factorial design which is equally resource intensive. The comparisons between the two experimental algorithms are conducted using a hierarchical probability meta‐model and an illustrative case study. The case is a wet clutch system with the goal of minimizing drag torque. In this study, the proposed procedure was superior in performance to using fractional factorial arrays consistently across various experimental settings. At the best, the proposed algorithm provides an expected value of improvement that is 15% higher than the traditional approach; at the worst, the two methods are equally effective, and on average the improvement is about 10% higher with the new method. These findings suggest that running multiple adaptive experiments in parallel can be an effective way to make improvements in quality and performance of engineering systems and also provides a reasonable aggregation procedure by which to bring together the results of the many separate experiments. Copyright © 2011 John Wiley & Sons, Ltd.
Tunable synthesis of starch‐poly(vinyl acetate) bioconjugate
Authors: Xiao Congming , Lu Derong , Xu Shanjun , Huang Li 
Published: January 2011

AbstractStarch‐poly(vinyl acetate) bioconjugate of controllable composition and structure was generated via a combination of RAFT polymerization and copper‐catalyzed alkene‐azide cycloaddition. Firstly, well‐defined alkyne‐terminated poly(vinyl acetate) (AT‐PVAc) was prepared by RAFT polymerization of vinyl acetate in the presence of an alkyne‐containing chain transfer agent. Secondly, azide‐functionalized starch (SN) was synthesized by the nucleophilic substitution reaction of starch tosylate and sodium azide. Then, the bioconjugate was obtained through the click reaction of AT‐PVAc and SN. FTIR, elemental analysis, and NMR were used to verify the structure of the intermediates and the bioconjugate. GPC measurements showed that the MW of AT‐PVAc linearly depended on the monomer conversion and the polydispersity indexes ranged from 1.09 to 1.28. TEM analysis exhibited the final product was able to self‐assemble into micelles in aqueous medium, which suggested the product was amphiphilic and confirmed the successful conjugation of starch and PVAc once more. The content of starch in the bioconjugate could be 47.8–89.2%, which was able to be tailored by the feeding ratio of SN/AT‐PVAc and the MW of AT‐PVAc.
The empirical valence bond model: theory and applications
Authors: Kamerlin Shina C. L. , Warshel Arieh 
Published: January 2011

AbstractRecent years have seen an explosion in computer power, allowing for the examination of ever more challenging problems. For instance, a recent simulation study, which was the first of its kind, was able to actually explore the dynamical nature of enzyme catalysis on a millisecond timescale (Pisliakov AV, Cao J, Kamerlin SCL, Warshel A. Proc Natl Acad Sci U S A 2009, 106:17359.), something that as recently as a year or two ago would have been considered impossible. However, the questions that need addressing are nevertheless very complex, and experimental approaches can unfortunately often be inconclusive (Åqvist J, Kolmodin K, Florián J, Warshel A, Chem Biol 1999, 6:R71.) in answering them. Therefore, it is essential to have an approach that is both reliable and able to capture complex systems in order to resolve long‐standing controversies [particularly with regards to questions such as the origin of enzyme catalysis, where the relevant energy contributions cannot be separated without some computational models (Warshel A, Sharma PK, Kato M, Xiang Y, Liu H, Olsson MHM, Chem Rev 2006, 106:3210.)]. Herein, we will present the empirical valence bond (EVB) approach, which, at present, is arguably the most powerful tool for examining chemical reactivity in the condensed phase. We will illustrate the effectiveness of the EVB method when evaluating, for instance, catalytic effects and demonstrate that it is currently the optimal tool for elucidating challenging problems such as understanding the catalytic power of enzymes. Finally, the increasing appreciation of this approach can maybe best illustrated not only by its proliferation but also by attempts to capture its basic chemistry under a different name, as will be discussed in this work. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 30–45 DOI: 10.1002/wcms.10This article is categorized under:

Electronic Structure Theory > Combined QM/MM Methods
A primer on qualitative valence bond theory – a theory coming of age
Authors: Shaik Sason , Hiberty Philippe C. 
Published: January 2011

AbstractThe use of valence bond (VB) theory as a general and wide‐ranging qualitative matrix of ideas and predictions is highlighted. Applications are demonstrated for chemical reactivity, properties of polyradicals, excited states, and chemical bonding. Highlighted subtopics include estimations of reaction barriers from simple properties of reactants and products; predictions of stable intermediates in organic, inorganic, and organometallic reactions; and predictions of reaction stereoselectivity. Additional coverage includes a pictorial model for ground and excited states of polyenes and polyradicals, predictions of Hund's rule violations, spin density polarizations and shifts, and a bonding rule in excited states of conjugated molecules. Discussion of new bonding ideas shows the far‐reaching prospects of qualitative VB theory. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 18‐29 DOI: 10.1002/wcms.7This article is categorized under:

Structure and Mechanism > Molecular Structures
Noncovalent interactions in biochemistry
Authors: Riley Kevin E. , Hobza Pavel 
Published: January 2011

AbstractNoncovalent interactions are known to play a key role in biochemistry. The knowledge of stabilization (relative) energies and their components is very important for understanding the nature of these interactions. Accurate and benchmark data on interaction (relative) energies and structures can be obtained from coupled‐cluster with single and double and perturbative triple excitations [CCSD(T)] calculations with extended basis of atomic orbitals or even at the complete basis set limit. These methods cannot be, however, used for systems larger than about 50 atoms. In this contribution, the applicability and performance of various recently introduced wavefunction and density functional methods are examined in detail. It is shown that a very good performance by some of these methods is obtained only by introducing empirical parameters fitted mostly to CCSD(T) benchmark data. Among the methods described, special attention is paid to two techniques. First, the symmetry‐adapted perturbation technique that allows obtaining not only accurate values of total interaction energies but also their components. Results of these calculations reveal a key role of dispersion energy in stabilizing the structures of biomolecular systems. Second, the semiempirical quantum chemical parameterized model 6 method (PM6) augmented by empirical terms describing the dispersion and H‐bonding energies. The method is suitable for much extended systems having several thousands of atoms and can be thus used, e.g., in the drug design. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 3‐17 DOI: 10.1002/wcms.8This article is categorized under:

Structure and Mechanism > Computational Biochemistry and Biophysics
Untersuchungen an quaternären Fluoriden LiMIIMIIIF6, Über die Kationenverteilung in Fluortrirutilen
Authors: Viebahn W. , Epple P. 
Published: January 2011

AbstractInhaltsübersicht. Fluortrirutile LiMIIMIIIF6kristallisieren tetragonal in dor Raumgruppe P42/mnm mit Li in Position (2a) und MIIund MIIIstatistisch vorteilt in (4e). An Einkristallen und durch Pulvermessungen wurde die Verteilung der Kationen untersucht, wozu die neu dargestellte Rhodiumverbindung LiZnRhF6auf Grund des unterschiedlichen Streuvermögens der Kationen besonders geeignet war. Verbindungen LiCuMIIIF6zeigen die einfache Rutilstruktur.Investigations of the Quaternary Fluorides LiMIIMIIIF6. On the Distribution of Cations in FluorotrirutilesAbstract. Trirutiles LiMIIMIIIF6crystallize tetragonally in the space group P42/mnm with Li in position (2a) und MIIand MIIIstatistically distributed in (4e). By single‐crystal X‐Ray diffraction and by powder work cation ordering was examined for which the new compound LiZnRhF, was especially adapted. Compounds LiCuMIIIF6are disordered rutile phases.
The Effects of Children’s Migration on Elderly Kin’s Health: A Counterfactual Approach
Authors: Kuhn Randall , Everett Bethany , Silvey Rachel 
Published: January 2011

AbstractRecent studies of migration and the left-behind have found that elders with migrant children actually experience better health outcomes than those with no migrant children, yet these studies raise many concerns about self-selection. Using three rounds of panel survey data from the Indonesian Family Life Survey, we employ the counterfactual framework developed by Rosenbaum and Rubin to examine the relationship between having a migrant child and the health of elders aged 50 and older, as measured by activities of daily living (ADL), self-rated health (SRH), and mortality. As in earlier studies, we find a positive association between old-age health and children’s migration, an effect that is partly explained by an individual’s propensity to have migrant children. Positive impacts of migration are much greater among elders with a high propensity to have migrant children than among those with low propensity. We note that migration is one of the single greatest sources of health disparity among the elders in our study population, and point to the need for research and policy aimed at broadening the benefits of migration to better improve health systems rather than individual health.
Folate supplementation differently affects uracil content in DNA in the mouse colon and liver
Authors: Kim Kyong-Chol , Jang Hyeran , Sauer Julia , Zimmerly Ella M. , Liu Zhenhua , Chanson Aurelie , Smith Donald E. , Friso Simonetta , Choi Sang-Woon 
Published: January 2011

High folate intake may increase the risk of cancer, especially in the elderly. The present study examined the effects of ageing and dietary folate on uracil misincorporation into DNA, which has a mutagenic effect, in the mouse colon and liver. Old (18 months; n 42) and young (4 months; n 42) male C57BL/6 mice were pair-fed with four different amino acid-defined diets for 20 weeks: folate deplete (0 mg/kg diet); folate replete (2 mg/kg diet); folate supplemented (8 mg/kg diet); folate deplete (0 mg/kg diet) with thymidine supplementation (1·8 g/kg diet). Thymidylate synthesis from uracil requires folate, but synthesis from thymidine is folate independent. Liver folate concentrations were determined by the Lactobacillus casei assay. Uracil misincorporation into DNA was measured by a GC/MS method. Liver folate concentrations demonstrated a stepwise increase across the spectrum of dietary folate levels in both old (P = 0·003) and young (P < 0·001) mice. Uracil content in colonic DNA was paradoxically increased in parallel with increasing dietary folate among the young mice (P trend = 0·033), but differences were not observed in the old mice. The mean values of uracil in liver DNA, in contrast, decreased with increasing dietary folate among the old mice, but it did not reach a statistically significant level (P < 0·1). Compared with the folate-deplete group, thymidine supplementation reduced uracil misincorporation into the liver DNA of aged mice (P = 0·026). The present study suggests that the effects of folate and thymidine supplementation on uracil misincorporation into DNA differ depending on age and tissue. Further studies are needed to clarify the significance of increased uracil misincorporation into colonic DNA of folate-supplemented young mice.