bluuebunny/crossref_metadata_2025_split huggingface dataset:
Effects of dialdehyde starch on calcification of collagen matrix
Authors: Liu Yi , Acharya Gayathri , Lee Chi H. 
Published: September 2011

AbstractDialdehyde starch (DAS), a polymeric aldehyde derived from naturally occurring polysaccharide, was used as an additive to the collagen (COL) matrix in an effort to improve its physical and biological properties. The effects of DAS on the thermal stability of COL were characterized by differential scanning calorimetry. The conformational changes in COL were characterized by resistance to protease degradation assay, residual amine analysis, and Fourier‐transform infrared spectroscopy. To assess biocompatibility enhancement, the calcium content in porcine aortic valve interstitial cells (PAVICs) on exposure to cardiovascular stents coated with DAS‐stabilized COL was examined using atomic absorption spectroscopy. Thermal stability of DAS‐stabilized COL was affected by DAS in a concentration dependent manner, reaching maximum at the saturation concentration (DAS:COL = 1:120) and decreasing the thermal stability at the concentrations above saturation. In the long‐term exposure condition (21 days), stents coated with DAS at the lowest concentration significantly reduced the calcification rate of PAVIC, when compared with bare stent (p= 0.001). DAS appears to be an efficient additive to the COL matrix in improving its physical and biological properties. Further optimization process is needed for the suitable crosslinking conditions of DAS, which subsequently enhances thermal strength and anticalcification activities of COL matrix. © 2011 Wiley Periodicals, Inc. J Biomed Mater Res Part A:, 2011.
Breastfeeding protects against hip fracture in postmenopausal women: The Tromsø study
Authors: Bjørnerem Åshild , Ahmed Luai A , Jørgensen Lone , Størmer Jan , Joakimsen Ragnar M 
Published: September 2011

Abstract
Despite reported bone loss during pregnancy and lactation, no study has shown deleterious long-term effects of parity or breastfeeding. Studies have shown higher bone mineral density and reduced risk for fracture in parous than in nulliparous women or no effect of parity and breastfeeding, so long-term effects are uncertain. We studied the effect of parity and breastfeeding on risk for hip, wrist and non-vertebral fragility fractures (hip, wrist, or proximal humerus) in 4681 postmenopausal women aged 50 to 94 years in the Tromsø Study from 1994–95 to 2010, using Cox's proportional hazard models. During 51 906 person-years, and a median of 14.5 years follow-up, 442, 621, and 1105 of 4681 women suffered incident hip, wrist, and fragility fractures, and the fracture rates were 7.8, 11.4, and 21.3 per 1000 person-years, respectively. The risk for hip, wrist, and fragility fracture did not differ between parous (n = 4230, 90.4%) and nulliparous women (n = 451, 9.6%). Compared with women who did not breast-feed after birth (n = 184, 4.9%), those who breastfed (n = 3564, 95.1%) had 50% lower risk for hip fracture (HR 0.50; 95% CI 0.32 to 0.78), and 27% lower risk for fragility fracture (HR 0.73; 95% CI 0.54 to 0.99), but similar risk for wrist fracture, after adjustment for age, BMI, height, physical activity, smoking, a history of diabetes, previous fracture of hip or wrist, use of hormone replacement therapy, and length of education. Each 10 months longer total duration of breastfeeding reduced the age-adjusted risk for hip fracture by 12% (HR 0.88; 95% CI 0.78 to 0.99, p for trend = 0.03) before, and marginally after, adjustment for BMI and other covariates (HR 0.91; 95% CI 0.80 to 1.04). In conclusion, this data indicates that pregnancy and breastfeeding has no long-term deleterious effect on bone fragility and fractures, and that breastfeeding may contribute to a reduced risk for hip fracture after menopause. © 2011 American Society for Bone and Mineral Research
Predicting fractures in an international cohort using risk factor algorithms without BMD
Authors: Sambrook Philip N , Flahive Julie , Hooven Fred H , Boonen Steven , Chapurlat Roland , Lindsay Robert , Nguyen Tuan V , Díez-Perez Adolfo , Pfeilschifter Johannes , Greenspan Susan L , Hosmer David , Netelenbos J Coen , Adachi Jonathan D , Watts Nelson B , Cooper Cyrus , Roux Christian , Rossini Maurizio , Siris Ethel S , Silverman Stuart , Saag Kenneth G , Compston Juliet E , LaCroix Andrea , Gehlbach Stephen 
Published: September 2011

Abstract
Clinical risk factors are associated with increased probability of fracture in postmenopausal women. We sought to compare prediction models using self-reported clinical risk factors, excluding BMD, to predict incident fracture among postmenopausal women. The GLOW study enrolled women aged 55 years or older from 723 primary-care practices in 10 countries. The population comprised 19,586 women aged 60 years or older who were not receiving antiosteoporosis medication and were followed annually for 2 years. Self-administered questionnaires were used to collect data on characteristics, fracture risk factors, previous fractures, and health status. The main outcome measure compares the C index for models using the WHO Fracture Risk (FRAX), the Garvan Fracture Risk Calculator (FRC), and a simple model using age and prior fracture. Over 2 years, 880 women reported incident fractures including 69 hip fractures, 468 “major fractures” (as defined by FRAX), and 583 “osteoporotic fractures” (as defined by FRC). Using baseline clinical risk factors, both FRAX and FRC showed a moderate ability to correctly order hip fracture times (C index for hip fracture 0.78 and 0.76, respectively). C indices for “major” and “osteoporotic” fractures showed lower values, at 0.61 and 0.64. Neither algorithm was better than the model based on age + fracture history alone (C index for hip fracture 0.78). In conclusion, estimation of fracture risk in an international primary-care population of postmenopausal women can be made using clinical risk factors alone without BMD. However, more sophisticated models incorporating multiple clinical risk factors including falls were not superior to more parsimonious models in predicting future fracture in this population. © 2011 American Society for Bone and Mineral Research
Therapeutic apheresis instrumentation
Authors: Wehrli Gay 
Published: September 2011

AbstractThis article provides a concise overview of therapeutic apheresis medicine instrumentation. Three instrument modalities are discussed: (1) centrifugation‐based instruments, (2) extracorporeal photopheresis instruments (a subset of centrifugation‐based instruments), and (3) column‐based instruments. © 2011 Wiley‐Liss, Inc.
Fast and accurate computation schemes for evaluating vibrational entropy of proteins
Authors: Xu Beisi , Shen Hujun , Zhu Xiao , Li Guohui 
Published: September 2011

AbstractStandard normal mode analysis (NMA) method is able to calculate vibrational entropy of proteins, but it is computationally intensive, especially for large proteins. To evaluate vibrational entropy efficiently and accurately, we, here, propose computation schemes based on coarse‐grained NMA methods. This can be achieved by rescaling coarse‐grained results with a specific factor that is derived on the basis of the linear correlation of protein vibrational entropy between standard NMA and coarse‐grained NMA. Our coarse‐grained NMA computation schemes can repeat correctly and efficiently the results of standard NMA for large proteins. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Interactions between free radicals and a graphene fragment: Physical versus chemical bonding, charge transfer, and deformation
Authors: Wang Fengting T. , Chen Lei , Tian Chuanjin J. , Meng Yan , Wang Zhigang G. , Zhang Ruiqin Q. , Jin Mingxing X. , Zhang Ping , Ding Dajun J. 
Published: September 2011

AbstractThe adsorption of six free radicals (FRs) respectively on a graphene fragment was studied using a density functional tight‐binding method with the inclusion of an empirical dispersion term in total energy. The results indicate that the different interaction paths between the FRs and the graphene lead to different forms of physical (PA) or chemical adsorptions (CA). The CA appears only in the condition where some of the nonhydrogen atoms are closer to the graphene, with the deformation occurring in the latter. The charge transfer increases with the increase in adsorption energy in every FR‐graphene system. Although the deformation in the graphene is negligible in all PA cases, the FR is closer to the graphene and the graphene deformation is clearer in all CA cases, with all atomic displacements being larger than 0.1 Å. Our findings are useful not only for FR scavenging but also for studying the interaction between general molecules and material surfaces. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
A semiempirical long‐range corrected exchange correlation functional including a short‐range Gaussian attenuation (LCgau‐B97)
Authors: Song Jong‐Won , Peng Daoling , Hirao Kimihiko 
Published: September 2011

AbstractWe applied an improved long‐range correction scheme including a short‐range Gaussian attenuation (LCgau) to the Becke97 (B97) exchange correlation functional. In the optimization of LCgau‐B97 functional, the linear parameters are determined by least squares fitting. Optimizing μ parameter (0.2) that controls long‐range portion of Hartree‐Fock (HF) exchange to excitation energies of large molecules (Chai and Head‐Gordon, J Chem Phys 2008, 128, 084106) and additional short‐range Gaussian parameters (a = 0.15 and k = 0.9) that controls HF exchange inclusion ranging from short‐range to mid‐range (0.5–3 Å) to ground state properties achieved high performances of LCgau‐B97 simultaneously on both ground state and excited state properties, which is better than other tested semiempirical density functional theory (DFT) functionals, such as ωB97, ωB97X, BMK, and M0x‐family. We also found that while a small μ value (∼0.2) in LC‐DFT is appropriate to the local excitation and intramolecular charge‐transfer excitation energies, a larger μ value (0.42) is desirable in the Rydberg excitation‐energy calculations. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
A theoretical study of CO adsorption on gold by Hückel theory and density functional theory calculations
Authors: Sun Keju , Kohyama Masanori , Tanaka Shingo , Takeda Seiji 
Published: September 2011

AbstractIt is crucial to understand the nature of CO adsorption on gold so as to elucidate the mechanism of low‐temperature CO oxidation on nanogold catalysts. We performed theoretical analysis of CO adsorption on gold by using Hückel theory and density functional theory (DFT) calculations. Hückel theory indicates that CO adsorption on gold is dominated by the electron distribution at the Au atom, which is greatly affected by neighboring Au atoms, coadsorbed or doping species. The increase of σ‐bonding electrons should weaken the CO adsorption, while the increase of π‐electrons should strengthen the adsorption. DFT calculations proved this prediction quantitatively for various systems, including CO adsorption on a Au(100)‐hex surface with locally varying subsurface configurations and CO coadsorption with acceptor or donor species. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
A finite field method for calculating molecular polarizability tensors for arbitrary multipole rank
Authors: Elking Dennis M. , Perera Lalith , Duke Robert , Darden Thomas , Pedersen Lee G. 
Published: September 2011

AbstractA finite field method for calculating spherical tensor molecular polarizability tensors αlm;l′m′ = ∂Δlm/∂ϕl′m′* by numerical derivatives of induced molecular multipole Δlm with respect to gradients of electrostatic potential ϕl′m′* is described for arbitrary multipole ranks l and l′. Interconversion formulae for transforming multipole moments and polarizability tensors between spherical and traceless Cartesian tensor conventions are derived. As an example, molecular polarizability tensors up to the hexadecapole–hexadecapole level are calculated for water using the following ab initio methods: Hartree–Fock (HF), Becke three‐parameter Lee‐Yang‐Parr exchange‐correlation functional (B3LYP), Møller–Plesset perturbation theory up to second order (MP2), and Coupled Cluster theory with single and double excitations (CCSD). In addition, intermolecular electrostatic and polarization energies calculated by molecular multipoles and polarizability tensors are compared with ab initio reference values calculated by the Reduced Variation Space method for several randomly oriented small molecule dimers separated by a large distance. It is discussed how higher order molecular polarizability tensors can be used as a tool for testing and developing new polarization models for future force fields. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Interplay between halogen bond and lithium bond in MCN‐LiCN‐XCCH (M = H, Li, and Na; X = Cl, Br, and I) complex: The enhancement of halogen bond by a lithium bond
Authors: Li Qingzhong , Li Ran , Liu Zhenbo , Li Wenzuo , Cheng Jianbo 
Published: September 2011

AbstractQuantum chemical calculations have been performed to study the complex of MCN‐LiCN‐XCCH (M = H, Li, and Na; X = Cl, Br, and I). The aim is to study the cooperative effect between halogen bond and lithium bond. The alkali metal has an enhancing effect on the lithium bond, making it increased by 77 and 94% for the Li and Na, respectively. There is the cooperativity between the lithium bond and halogen bond. The former has a larger enhancing effect on the latter, being in a range of 11.7–29.4%. The effect of cooperativity on the halogen bond is dependent on the type of metal and halogen atoms. The enhancing mechanism has been analyzed in views with the orbital interaction, charge transfer, dipole moment, polarizability, atom charges, and electrostatic potentials. The results show that the electrostatic interaction plays an important role in the enhancement of halogen bond. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Theoretical insights on the electron doping and Curie temperature in La‐doped Sr2CrWO6
Authors: Wang Jing , Meng Jian , Wu Zhijian 
Published: September 2011

AbstractThe structure and electronic and magnetic properties of LaxSr2–xCrWO6 (x = 0.0, 0.5, 1.0, 1.5, 2.0) were investigated by using the density functional theory. With the increase of La doping, the extra electrons are injected into W 5d orbitals, which makes the spin moments of W increase. In addition, the calculated Curie temperature and total magnetic moments decrease with the increase of the electron doping, in agreement with the experimental observation. This also means that the decrease of Curie temperature with the electron doping is intrinsic. Half metallic properties are obtained for x = 0.0, 0.5, 1.5, and 2.0, whereas for x = 1.0, the compound is semiconducting. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
The complete (k, 3)‐arcs of PG(2,q),q≤13
Authors: Coolsaet K. , Sticker H. 
Published: September 2011

AbstractWe have classified by computer the projectively distinct complete (k,3)‐arcs inPG(2,q),q≤13. The algorithm used is an application of isomorph‐free backtracking using canonical augmentation, an adaptation of our earlier algorithms for the generation of (k,2)‐arcs. We describe those parts of the algorithms which are specific to the particular problem of (k,3)‐arcs. For each of these arcs we have also determined the automorphism group. The results are summarized in tables where the arcs are listed according to size and automorphism group. For the arcs with the larger automorphism groups, explicit descriptions are given. Part of the computer results can be generalized to other values ofq: we describe constructions of arcs havingS4as a group of automorphisms, arcs containing the union of three “half conics” and arcs constructed from parts of cubic curves. Copyright © 2011 Wiley Periodicals, Inc. J Combin Designs 20:89‐111, 2012
Biembedding Abelian groups with mates having transversals
Authors: Grannell M. J. , Knor M. 
Published: September 2011

AbstractA certain recursive construction for biembeddings of Latin squares has played a substantial role in generating large numbers of nonisomorphic triangular embeddings of complete graphs. In this article, we prove that, except for the groups and C4, each Latin square formed from the Cayley table of an Abelian group appears in a biembedding in which the second Latin square has a transversal. Such biembeddings may then be freely used as ingredients in the recursive construction. Copyright © 2011 Wiley Periodicals, Inc. J Combin Designs 20:81‐88, 2012
CD73‐generated adenosine promotes osteoblast differentiation
Authors: Takedachi Masahide , Oohara Hiroyuki , Smith Brenda J. , Iyama Mitsuyoshi , Kobashi Mariko , Maeda Kenichiro , Long Courtney L. , Humphrey Mary B. , Stoecker Barbara J. , Toyosawa Satoru , Thompson Linda F. , Murakami Shinya 
Published: September 2011

AbstractCD731 is a GPI‐anchored cell surface protein with ecto‐5′‐nucleotidase enzyme activity that plays a crucial role in adenosine production. While the roles of adenosine receptors (AR) on osteoblasts and osteoclasts have been unveiled to some extent, the roles of CD73 and CD73‐generated adenosine in bone tissue are largely unknown. To address this issue, we first analyzed the bone phenotype of CD73‐deficient (cd73−/−) mice. The mutant male mice showed osteopenia, with significant decreases of osteoblastic markers. Levels of osteoclastic markers were, however, comparable to those of wild‐type mice. A series of in vitro studies revealed that CD73 deficiency resulted in impairment in osteoblast differentiation but not in the number of osteoblast progenitors. In addition, over expression of CD73 on MC3T3‐E1 cells resulted in enhanced osteoblastic differentiation. Moreover, MC3T3‐E1 cells expressed adenosine A2A receptors (A2AAR) and A2B receptors (A2BAR) and expression of these receptors increased with osteoblastic differentiation. Enhanced expression of osteocalcin (OC) and bone sialoprotein (BSP) observed in MC3T3‐E1 cells over expressing CD73 were suppressed by treatment with an A2BAR antagonist but not with an A2AAR antagonist. Collectively, our results indicate that CD73 generated adenosine positively regulates osteoblast differentiation via A2BAR signaling. J. Cell. Physiol. 227: 2622–2631, 2012. © 2011 Wiley Periodicals, Inc.
Experimental studies on the effect of inert gases on diffusion distillation of ethanol–water mixtures
Authors: Singh Neetu , Prasad Ram 
Published: September 2011

AbstractBACKGROUND: Diffusion distillation of ethanol–water mixtures in the presence of air as an inert gas has been used to produce fuel grade ethanol, and studies on the effect of vaporization temperature and feed composition on the selectivity and total molar flux have been presented recently. This paper describes the separation of ethanol–water mixtures by diffusion distillation in the presence of light and heavy inert gases such as helium and argon and reports the changes in selectivity and total molar flux in comparison with those in air.RESULTS: Total molar flux in the presence of light inert gases like helium increases rapidly with vaporization temperature but at the cost of reduced selectivity. The use of heavy inert gases like argon results in increased selectivity but total molar flux decreases. Compared with helium and air at a constant temperature, the quantity Saz(N2/N1) is found to be higher for argon.CONCLUSIONS: Experimental results demonstrate that a high degree of separation can be achieved by using heavy inert gases. The higher value of the quantity Saz(N2/N1) for argon indicates that the heavy inert gas results in enhanced separation. The light inert gas can be used if high transfer rates are required at low vaporization temperature. The quantity Saz(N2/N1) can be used not only for vaporization temperature optimization but also for selecting the appropriate inert gas for the process. Copyright © 2011 Society of Chemical Industry
Every 4‐Colorable Graph With Maximum Degree 4 Has an Equitable 4‐Coloring
Authors: Kierstead H. A. , Kostochka A. V. 
Published: September 2011

AbstractChen et al., conjectured that for r≥3, the only connected graphs with maximum degree at most r that are not equitably r‐colorable are Kr, r (for odd r) and Kr + 1. If true, this would be a joint strengthening of the Hajnal–Szemerédi theorem and Brooks' theorem. Chen et al., proved that their conjecture holds for r = 3. In this article we study properties of the hypothetical minimum counter‐examples to this conjecture and the structure of “optimal” colorings of such graphs. Using these properties and structure, we show that the Chen–Lih–Wu Conjecture holds for r≤4. © 2011 Wiley Periodicals, Inc. J Graph Theory 71:31–48, 2012
POVERTY AND WELFARE OF THE POOR IN A HIGH‐INCOME COUNTRY: EVIDENCE FROM TRINIDAD AND TOBAGO
Authors: Kedir Abbi M. , Sookram Sandra 
Published: September 2011

AbstractTrinidad and Tobago has a non‐negligible proportion of its population in poverty. After constructing a household consumption aggregate adjusted for price and household composition differentials, we measured the rate of poverty and examined the determinants of poverty and household welfare on the basis of the Survey of Living Conditions 2005 data set. Relevant econometric techniques were adopted to identify the probability of being poor for all households and household welfare for a sample of only poor households. Our findings indicate that the poverty rate is higher than the existing estimates and socioeconomic and demographic characteristics play significant roles in poverty and household welfare. Copyright © 2011 John Wiley & Sons, Ltd.
Proline substitutions and threonine pseudophosphorylation of the SH3 ligand of 18.5‐kDa myelin basic protein decrease its affinity for the Fyn‐SH3 domain and alter process development and protein localization in oligodendrocytes
Authors: Smith Graham S.T. , De Avila Miguel , Paez Pablo M. , Spreuer Vilma , Wills Melanie K.B. , Jones Nina , Boggs Joan M. , Harauz George 
Published: September 2011

AbstractThe developmentally regulated myelin basic proteins (MBPs), which arise from the golli (gene of oligodendrocyte lineage) complex, are highly positively charged, intrinsically disordered, multifunctional proteins having several alternatively spliced isoforms and posttranslational modifications, and they play key roles in myelin compaction. The classic 18.5‐kDa MBP isoform has a proline‐rich region comprising amino acids 92–99 (murine sequence –T92PRTPPPS99–) that contains a minimal SH3 ligand domain. We have previously shown that 18.5‐kDa MBP binds to several SH3 domains, including that of Fyn, a member of the Src family of tyrosine kinases involved in a number of signaling pathways during CNS development. To determine the physiological role of this binding as well as the role of phosphorylation of Thr92 and Thr95, in the current study we have produced several MBP variants specifically targeting phosphorylation sites and key structural regions of MBP's SH3 ligand domain. Using isothermal titration calorimetry, we have demonstrated that, compared with the wild‐type protein, these variants have lower affinity for the SH3 domain of Fyn. Moreover, overexpression of N‐terminal‐tagged GFP versions in immortalized oligodendroglial N19 and N20.1 cell cultures results in aberrant elongation of membrane processes and increased branching complexity and inhibits the ability of MBP to decrease Ca2+ influx. Phosphorylation of Thr92 can also cause MBP to traffic to the nucleus, where it may participate in additional protein–protein interactions. Coexpression of MBP with a constitutively active form of Fyn kinase resulted in membrane process elaboration, a phenomenon that was abolished by point amino acid substitutions in MBP's SH3 ligand domain. These results suggest that MBP's SH3 ligand domain plays a key role in intracellular protein interactions in vivo and may be required for proper membrane elaboration of developing oligodendrocytes and, further, that phosphorylation of Thr92 and Thr95 can regulate this function. © 2011 Wiley Periodicals, Inc.