bluuebunny/crossref_metadata_2025 huggingface dataset:
Relatedness mapping and tracts of relatedness for genome‐wide data in the presence of linkage disequilibrium
Authors: Albrechtsen Anders , Sand Korneliussen Thorfinn , Moltke Ida , van Overseem Hansen Thomas , Nielsen Finn Cilius , Nielsen Rasmus
Published: November 2008

Estimates of relatedness have several applications such as the identification of relatives or in identifying disease related genes through identity by descent (IBD) mapping. Here we present a new method for identifying IBD tracts among individuals from genome‐wide single nucleotide polymorphisms data. We use a continuous time Markov model where the hidden states are the number of alleles shared IBD between pairs of individuals at a given position. In contrast to previous methods, our method accurately accounts for linkage disequilibrium using pairwise haplotype probabilities. The method provides a map of the local relatedness along the genome. We illustrate the potential of the method for mapping disease genes on a real data set, and show that the method has the potential to map causative disease mutations using only a handful of affected individuals. The new IBD mapping method provides considerable improvement in mapping power in natural populations compared to standard association mapping methods. Genet. Epidemiol. 2009. © 2008 Wiley‐Liss, Inc.
Generalized linear modeling with regularization for detecting common disease rare haplotype association
Authors: Guo Wei , Lin Shili
Published: November 2008

Whole genome association studies (WGAS) have surged in popularity in recent years as technological advances have made large‐scale genotyping more feasible and as new exciting results offer tremendous hope and optimism. The logic of WGAS rests upon the common disease/common variant (CD/CV) hypothesis. Detection of association under the common disease/rare variant (CD/RV) scenario is much harder, and the current practices of WGAS may be under‐power without large enough sample sizes. In this article, we propose a generalized linear model with regularization (rGLM) approach for detecting disease‐haplotype association using unphased single nucleotide polymorphisms data that is applicable to both CD/CV and CD/RV scenarios. We borrow a dimension‐reduction method from the data mining and statistical learning literature, but use it for the purpose of weeding out haplotypes that are not associated with the disease so that the associated haplotypes, especially those that are rare, can stand out and be accounted for more precisely. By using high‐dimensional data analysis techniques, which are frequently employed in microarray analyses, interacting effects among haplotypes in different blocks can be investigated without much concern about the sample size being overwhelmed by the number of haplotype combinations. Our simulation study demonstrates the gain in power for detecting associations with moderate sample sizes. For detecting association under CD/RV, regression type methods such as that implemented in hapassoc may fail to provide coefficient estimates for rare associated haplotypes, resulting in a loss of power compared to rGLM. Furthermore, our results indicate that rGLM can uncover the associated variants much more frequently than can hapassoc.Genet. Epidemiol. 2009. © 2008 Wiley‐Liss, Inc.
An experimental investigation on spreading of droplets with evaporation and nucleation
Authors: Lu Gui , Peng Xiao‐Feng , Wang Xiao‐Dong
Published: November 2008

An experimental investigation was conducted to visually observe the dynamic characteristics of water droplets with evaporation and nucleation on stainless steel and polished silicon surfaces. The water droplet diameter, contact area, and spreading speed were measured using a high‐speed CCD camera at surface temperatures ranging from 110°C to 190°C, and a model was proposed to describe the dynamic behavior of droplet spreading. The spreading of water droplets under evaporation and nucleate boiling is highly dependent on the dynamic bubble behavior in the droplets, particularly bubble volume, bubble interaction, as well as the surface properties and temperature. Water droplets were easiest to spread at the surface temperature of 130 °C, and the spreading tendency increased with increasing surface coarseness. © 2008 Wiley Periodicals, Inc. Heat Trans Asian Res; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/htj.20231
Behaviour and mechanism of enhanced phosphate sorption on loess modified with metals: equilibrium study
Authors: Li Zhenze , Tang Xiaowu , Chen Yunmin , Wang Yan
Published: November 2008

BACKGROUND:Phosphate is one of the main contaminants responsible for the eutrophication of surface waters. In developing countries, algae blooming in lakes have threatened the quality of drinking water due to the lack of proper management of phosphate‐containing wastewaters from mining sites and industry.

MAJOR RESULTS:The sorption behaviour of phosphate on loess modified by metals (Zn(II), Cu(II) and Pb(II)) was investigated in this paper. Zn(II) and Cu(II) sorption on the loess was attributed to the constituent silicate minerals while the sorption of Pb(II) was assigned to natural carbonate in the loess. The sorption affinity of phosphate towards the modified sorbent was as follows: Pb(II) (221.3–832.2 L g−1) > Cu(II) (20.26 L g−1) > Zn(II) (0.77–1.90 L g−1) > loess (0.11 L g−1) with regard to the partition coefficient. The sorption isotherms were well fitted by an extended Henry's law with multi‐linearity. Several factors including metal loading, pH, sorbent dosage and temperature were investigated and all were found to correlate positively with phosphate sorption. The enthalpy and entropy changes during phosphate sorption on Pb(II) loaded loess were predicted as 14.32 kJ mol−1and 128.45 J mol−1K−1, respectively. The sorption mechanism for phosphate on Pb(II) doped loess was investigated by FT‐IR spectra from which the sorption was attributed to chemical bonding with lead carbonate and physisorption with surface adsorbed phosphate as well as diffusion through micropores into the sorbent.

CONCLUSIONS:Pb(II) loaded loess shows the best performance for phosphate removal from aqueous solution. The optimum conditions for sorption were pH = 9.5, lead modified loess sorbent dosage = 10 g L−1, temperature = 35 °C and Pb(II) loading 295 mg g−1. Copyright © 2008 Society of Chemical Industry
Impact of rapid enterovirus molecular diagnosis on the management of infants, children, and adults with aseptic meningitis
Authors: Archimbaud C. , Chambon M. , Bailly J. L. , Petit I. , Henquell C. , Mirand A. , Aublet‐Cuvelier B. , Ughetto S. , Beytout J. , Clavelou P. , Labbé A. , Philippe P. , Schmidt J. , Regagnon C. , Traore O. , Peigue‐Lafeuille H.
Published: November 2008

Enteroviruses (EV) are the main etiological agents of aseptic meningitis. Diagnosis is made by detecting the genome using RT‐PCR. The aim of the study was to evaluate the impact of a positive diagnosis on the management of infants, children, and adults. During 2005, 442 patients were admitted to hospital with suspected meningitis. Clinical and laboratory data and initial treatment were recorded for all patients with enteroviral meningitis. The turnaround time of tests and the length of hospital stay were analyzed. The results showed that EV‐PCR detected EV in 69 patients (16%), 23% (16/69) were adults. About 18% of CSF samples had no pleocytosis. After positive PCR results, 63% of children were discharged immediately (mean 2 hr 30 min) and 95% within 24 hr. Infants and adults were discharged later (after 1.8 and 2 days, respectively). The use of antibiotics was significantly lower in children than in infants and adults. The PCR results allowed discontinuation of antibiotics in 50–60% of all patients treated. Patients received acyclovir in 16% of cases (7% children vs. 50% adults) and 23% (11% vs. 69%) underwent a CT scan. Clinical data were compared between patients whose positive EV‐PCR results were available within 24 hr (n = 32) and those whose results were available > 24 hr after collection of CSF (n = 14). Duration of antibiotic treatment (difference: 2.3 days; P = 0.05) was reduced between the two groups. No statistical difference in the length of stay was observed. The EV‐PCR assay should be performed daily in hospital laboratory practice and considered as part of the initial management of meningitis. J. Med. Virol. 81:42–48, 2009. © 2008 Wiley‐Liss, Inc.
Increased frequency of CD56Bright NK‐cells, CD3−CD16+CD56− NK‐cells and activated CD4+T‐cells or B‐cells in parallel with CD4+CDC25High T‐cells control potentially viremia in blood donors with HCV
Authors: Zarife Maria Alice Sant'Anna , Reis Eliana Almeida Gomes , Carmo Theomira Mauadie Azevedo , Lopes Gisele Barreto , Brandão Emilia Carolina Malafaia , Silva Helder Reis , Santana Nelma , Martins‐Filho Olindo Assis , Reis Mitermayer Galvão
Published: November 2008

A detailed phenotypic analysis of major and minor circulating lymphocyte subsets is described in potential blood donors with markers of hepatitis C virus (HCV), including non‐viremic and viremic groups. Although there were no changes in the hematological profile of either group, increased the levels of pre‐NK cells (CD3−CD16+CD56−) and a lower frequency of mature NK cells (CD3−CD16+CD56+) characterized innate immunity in the non‐viremic group. Both non‐viremic and viremic groups displayed significantly increased levels of CD56Bright NK cells. Furthermore, this subset was significantly elevated in the viremic subgroup with a low viral load. In addition, an increase in the NKT2 subset was observed only in this subgroup. An enhanced frequency of activated CD4+ T‐cells (CD4+HLA‐DR+) was a characteristic feature of the non‐viremic group, whereas elevated CD19+ B‐cells and CD19+CD86+ cell populations were the major phenotypic features of the viremic group, particularly in individuals with a low viral load. Although CD4+CD25High T‐cells were significantly elevated in both the viremic and non‐viremic groups, it was particularly evident in the viremic low viral load subgroup. A parallel increase in CD4+CD25High T‐cells, pre‐NK, and activated CD4+ T‐cells was observed in the non‐viremic group, whereas a parallel increase in CD4+CD25High T‐cells and CD19+ B‐cells was characteristic of the low viral load subgroup. These findings suggest that CD56Bright NK cells, together with pre‐NK cells and activated CD4+ T‐cells in combination with CD4+CD25High T‐cells, might play an important role in controlling viremia. Elevated CD56Bright NK cells, B‐cell responses and a T‐regulated immunological profile appeared to be associated with a low viral load. J. Med. Virol. 81:49–59, 2009. © 2008 Wiley‐Liss, Inc.
Molecular epidemiology of circulating measles virus in Ireland 2002–2007
Authors: Carr Michael J. , Conway Aileen , Waters Allison , Moran Joanne , Hassan Jaythoon , Hall William W. , Connell Jeff
Published: November 2008

The molecular characterization of measles virus (MeV) is a valuable epidemiological tool to monitor virus transmission and to discriminate between imported and endemic infection. There has been significant immigration into Ireland in recent years and many individuals originate from regions of high measles incidence. Ireland has had a number of outbreaks of MeV which appear attributable to sub‐optimal vaccine uptake and possibly imported strains as new genotypes have been identified in recent years. To ascertain any significant changes in circulating measles genotypes we investigated 65 confirmed measles cases between the years 2002 and 2007. The laboratory diagnosis of measles was confirmed by detection of measles‐specific IgM in oral fluid in conjunction with a real‐time polymerase chain reaction assay targeting the MeV hemagglutinin gene. Phylogenetic analysis based on the 3′ hypervariable region of the nucleoprotein gene was performed and three genotypes, all within measles clade D, were found to be circulating during this time period. In 2002 and 2003, genotype D8 (n = 2) was observed whereas genotype D7 was dominant in 2003 (n = 31). A distinct change in the circulating MeV genotype and increased genetic diversity was observed between 2004 and 2007. All cases were within genotype D4 (n = 32) but were phylogenetically distinct from each other. These data provide important epidemiologic baseline information on MeV in Ireland and facilitates detailed examination of measles transmission. J. Med. Virol. 81:125–129, 2009. © 2008 Wiley‐Liss, Inc.
Respiratory syncytial virus infection in children admitted to hospital but ventilated mechanically for other reasons
Authors: von Renesse Anja , Schildgen Oliver , Klinkenberg Dennis , Müller Andreas , von Moers Arpad , Simon Arne ,   for the DSM RSV Study Group
Published: November 2008

One thousand five hundred sixty‐eight RSV infections were documented prospectively in 1,541 pediatric patients. Of these, 20 (1.3%) had acquired the RSV infection while treated by mechanical ventilation for reasons other than the actual RSV infection (group ventilated mechanically). The clinical characteristics of children who were infected with respiratory syncytial virus (RSV) infection while ventilated mechanically for other reasons are described and compared with a matched control group. Sixty percent of the group ventilated mechanically had at least one additional risk factor for a severe course of infection (prematurity 50%, chronic lung disease 20%, congenital heart disease 35%, immunodeficiency 20%). The median age at diagnosis in the group ventilated mechanically was 4.2 months. The matched pairs analysis (group ventilated mechanically vs. control group) revealed a higher proportion of patients with hypoxemia and apnoea in the group ventilated mechanically; more patients in the control group showed symptoms of airway obstruction (wheezing). At least one chest radiography was performed in 95% of the patients (n = 19) in the group ventilated mechanically versus 45% (n = 9) in the control group (P = 0.001). The frequency of pneumonia was 40% in the group ventilated mechanically and 20% in the control group. Despite existing consensus recommendations, only two patients (10%) of the group ventilated mechanically had received palivizumab previously. Significantly more patients in the group ventilated mechanically received antibiotic treatment (85% vs. 45%, P = 0.008), and attributable mortality was higher in the group ventilated mechanically (15% [n = 3] vs. 0% in the control group, P = 0.231). Children treated by long term mechanical ventilation may acquire RSV infection by transmission by droplets or caregivers and face an increased risk of a severe course of RSV infection. The low rate of immunoprophylaxis in this particular risk group should be improved. J. Med. Virol. 81:160–166, 2009. © 2008 Wiley‐Liss, Inc.
Development and implementation of a molecular diagnostic platform for daily rapid detection of 15 respiratory viruses
Authors: Tiveljung‐Lindell Annika , Rotzén‐Östlund Maria , Gupta Shawon , Ullstrand Richard , Grillner Lena , Zweygberg‐Wirgart Benita , Allander Tobias
Published: November 2008

Acute respiratory tract infections are caused by a large number of viruses. Diagnostic methods have until recently been available only for a limited number of these viruses. With the objective to achieve sensitive assays for all respiratory viruses, a rational workflow in the laboratory, and a short turn‐around time, a real‐time PCR diagnostic platform for daily rapid detection of 15 respiratory viruses was developed. The system was evaluated on 585 stored nasopharyngeal aspirates from hospitalized children. Previous analysis by immunofluorescence and virus isolation identified viruses in 37% of the samples while the new PCR diagnostic panel detected 57% virus positive samples. The new platform was introduced in the laboratory in October 2007 and has then fully replaced the standard immunofluorescence assay for rapid detection of viruses and virus isolation. J. Med. Virol. 81:167–175, 2009. © 2008 Wiley‐Liss, Inc.
The N‐terminal domain of GPR61, an orphan G‐protein‐coupled receptor, is essential for its constitutive activity
Authors: Toyooka Masaru , Tujii Takashi , Takeda Shigeki
Published: November 2008

G‐protein‐coupled receptor 61 (GPR61) is an orphan receptor that is abundantly expressed in the brain, which suggests its involvement in various physiological functions in the central nervous system. It couples with Gs and shows constitutive activity. To investigate the role of the N‐terminal segment in the constitutive activity of GPR61, we measured [35S]GTPγS binding using a GPR61‐Gs fusion protein and derivatives that had a deletion or alanine mutation in the N‐terminal segment. We found that deletion of the N‐terminal 25 amino acids and the V19A mutation in GPR61 impaired its constitutive activity. Moreover, the loss of the constitutive activity of the mutants could be restored by adding a fusion protein containing a C‐terminal CD8 single transmembrane domain and the N‐terminal 48‐amino‐acid segment of GPR61, i.e., CD8‐48. We conclude that the N‐terminal domain of GPR61 is required for maintaining its constitutive activity and functions as a tethered intramolecular ligand. © 2008 Wiley‐Liss, Inc.
Prophylaxis of infection and effects on osseointegration using a tobramycin‐periapatite coating on titanium implants—An experimental study in the rabbit
Authors: Moojen Dirk Jan F. , Vogely H. Charles , Fleer André , Nikkels Peter G.J. , Higham Paul A. , Verbout Abraham J. , Castelein René M. , Dhert Wouter J.A.
Published: November 2008

No options are available for local antibiotic delivery from uncemented implants. By loading a porous titanium implant with a biomimetic HA‐coating (PeriApatite, PA) with antibiotics, we could obtain adequate local antibiotic concentrations and reduce infection susceptibility. This study investigated the efficacy of a tobramycin‐loaded PA‐coated titanium foam implant in preventing infection, as well as the effects on osseointegration. In 72 New Zealand White rabbits, an uncoated (Ti), PA‐coated (PA), or Tobramycin‐PA‐coated (PA‐tobra) titanium foam rod was implanted intramedullary in the left tibiae after contamination of the implant bed with none (control), 103, 104 or 105 CFU Staphylococcus aureus. PA‐tobra implants were loaded with 2.4 mg tobramycin. After 28 days analysis was done by bacteriology, histopathology and histomorphometry. Six percent of the contaminated PA‐tobra rabbits were infected, whereas this was 53 and 67% for PA and Ti, respectively (p < 0.001). Quantitative cultures were also significantly lower in the PA‐tobra group (p = 0.003). None of the control rabbits were infected. Histopathological and histomorphometrical scores were both better for the PA‐tobra group, although only significant compared to Ti. No significant differences were observed between PA and Ti rabbits. We conclude that the application of tobramycin to PA‐coated titanium foam implants appears to be an effective local antibiotic strategy for uncemented implants for infection prophylaxis and has a beneficial effect on implant fixation, which will result in improved long‐term implant survival. © 2008 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 27: 710–716, 2009
Effects of soil properties on the kinetics of desorption of phosphate from Alfisols by anion‐exchange resins
Authors: Nafiu Abdu
Published: November 2008

Phosphorus‐desorption rates by anion‐exchange resins were best described by three empirical kinetic models: Elovich equation, the parabolic diffusion equation, and the fractional power equation in that order. The objective of this study was to determine the relationship between kinetic rate constants from Elovich, fractional power, and parabolic rate equations and soil physical and chemical properties from soils of different lithogenic origins from the Nigerian savanna. Phosphorus‐desorption patterns included an initial fast reaction, followed by a slow release that continued up to 20 h. Particle diffusion was observed to be the rate‐limiting step in the kinetic desorption of native P in the soils studied as opposed to ligand exchange or surface reaction. The influence of parent material is not prominent due to long history of pedogenesis over the soils. The rate coefficients from the Elovich equation, parabolic diffusion equation, and the fractional power model were best predicted from clay, pH, and extractable Al and Fe oxides and therefore exert a profound influence on the rate of P release from the soils. These soil properties together explained between 93% and 99% of the variance in the rate coefficients of P desorption from the soils.
Analysis of alizarin by surface‐enhanced and FT‐Raman spectroscopy
Authors: Baran A. , Wrzosek B. , Bukowska J. , Proniewicz L. M. , Baranska M.
Published: November 2008

This paper presents the application of Raman spectroscopy (RS) for the structural study of alizarin adsorbed on a metallic surface. As a biologically active molecule, alizarin has remarkable antigenotoxic activity like other anthraquinone dyes. Alizarin is highly fluorescent and that limits the application of RS as an investigation method; however, the Fourier transform‐RS (FTRS) can be applied since the near‐infrared excitation line lies far away from the absorption region of alizarin. The surface enhanced‐RS (SERS) technique also makes the fluorescence quenching possible. In this work, monolayers of alizarin were deposited on the surface of an electrode by the immersion of silver substrates in methanolic solution of the analyte. From such prepared samples, by using the excitation of 488, 514.5 and 647.1 nm the Raman spectra were registered. Depending on the excitation line, SERS or surface‐enhanced resonance Raman scattering (SERRS) spectra of alizarin were observed. The interpretation of experimental data was supported by theoretical calculations. Copyright © 2008 John Wiley & Sons, Ltd.
Temperature Dependence of Sol‐Gel Conversion Kinetics in Gelatin‐Water System
Authors: Chen Kai , Vyazovkin Sergey
Published: November 2008

The conversion kinetics of an aqueous gelatin solution to gel was studied by temperature modulated and regular DSC under isothermal and continuous cooling conditions. Isothermal runs revealed a decrease in the quasi‐static heat capacity primarily associated with syneresis (phase separation) of the gel. Above 19 °C the isothermal process demonstrated negative effective activation energy that turned positive below 14 °C. Continuous cooling runs detected a reversing heat flow apparently related to the continuing formation and melting of new gel structures. Isoconversional kinetic analysis of continuous cooling measurements yielded negative activation energy for the whole range of conversions and temperatures suggesting that nucleation remained a rate controlling step throughout the whole gelation process.

magnified image
Interface modification of polymer stabilized cholesteric liquid crystal
Authors: Sun Ka Ram , Woo Ju Yeon , Cho Yeong Hee , Kim Byung Kyu
Published: November 2008

Films were made by incorporating various quantities of fluoroalkyl acrylate (FA) into the chain termini of polyurethane acrylate oligomer of polymer stabilized cholesteric liquid crystals (PSCLCs). The effects of switching voltage, scanning electron and polarized optical microscope morphologies, texture transition and reversibility, and contact angle of the films were then studied. It was found that the switching voltage of the film decreased with the addition of FA up to 0.8 wt%, beyond which it increased. The decrease and increase were respectively explained in terms of decreased interface energy as noted from the contact angle of the LC on polymer surface, and too small droplet size as noted from the SEM. Copyright © 2008 John Wiley & Sons, Ltd.
Flame retardancy and thermal degradation of intumescent flame retardant polypropylene with MP/TPMP
Authors: Xing Weiyi , Song Lei , Lu Hongdian , Hu Yuan , Zhou Shun
Published: November 2008

The performances of the novel intumescent flame retardant (IFR) polypropylene (PP) composites containing melamine phosphate (MP) and tris(1‐oxo‐2,6,7‐trioxa‐1‐phosphabicyclo[2,2,2]methylene‐4)phosphate (TPMP) were investigated. The flame retardancy of IFR‐PP system was characterized by limiting oxygen index (LOI) and UL 94 and cone calorimeter. The morphology of the char obtained after cone calorimeter testing was studied by scanning electron microscopy (SEM). The thermal oxidative degradation (TOD) of the composites was investigated by using thermogravimetric analysis (TGA) and real‐time Fourier transform infrared spectroscopy (RT‐FTIR). Compared with the PP/ TPMP or PP/ MP binary composite, at the same addition level, the LOI values of the PP/MP/TPMP ternary composites increase and reach V‐0 at the suitable MP/TPMP ratio. The results of TGA and RT‐FTIR showed the existence of the interaction between IFR and PP. Copyright © 2008 John Wiley & Sons, Ltd.
The effectiveness of a psycho‐educational group after early‐stage breast cancer treatment: results of a randomized French study
Authors: Dolbeault S. , Cayrou S. , Brédart A. , Viala A. L. , Desclaux B. , Saltel P. , Gauvain‐Piquard A. , Hardy P. , Dickes P.
Published: November 2008

Background: Many women with breast cancer need psychological help to cope more effectively after treatment. Cognitive and behavioural techniques are not yet well established in France. A multi‐site randomized study was conducted to evaluate the effects of a psycho‐educational group intervention in this population.

Methods: Two hundred and three patients, recruited after primary treatment, were randomly assigned either to a treatment group (psycho‐educational intervention) or to a waiting‐list control group. The 8‐week programme of 2 h sessions comprised of thematic discussions, information and training in stress management techniques. Evaluation at baseline, after 8 sessions, and 1 month after programme completion, included evaluations using the STAI, POMS, MAC, EORTC QLQ‐C30 and EORTC QLQ‐BR23 breast module scales.

Results: We observed a significant reduction in anxiety (STAI, POMS) among group participants, a reduction in anger, depression and fatigue (POMS), a significant improvement in vigor and interpersonal relationships (POMS), in emotional and role functioning, in health status and fatigue level (EORTC QLQ‐C30). In contrast, coping strategies (MAC) were not significantly different between groups. No group‐related negative effects were observed and the global satisfaction levels were very high.

Conclusion: This study demonstrates the feasibility and effectiveness of a psycho‐educational intervention, which can accelerate the reduction of those negative affects which are present at the end of treatment. It represents an excellent complement or an alternative to individual psycho‐oncologic therapeutic support, widely proposed in France, and should now be tested in groups with other types of cancer and at other disease phases. Copyright © 2008 John Wiley & Sons, Ltd.
On the Mechanisms of Titanium Particle Reactions in O2/N2 and O2/Ar Atmospheres
Authors: Andrzejak Timothy A. , Shafirovich Evgeny , Varma Arvind
Published: November 2008

Combustion of titanium particles in air may potentially be used for the in situ synthesis of nanoscale TiO2 particles, which can photocatalytically degrade chemical and biological air pollutants. The knowledge of Ti particle reactions in O2‐containing atmospheres is required to develop this method. In the present work, large (∼3 mm) single Ti particles were heated by a laser in O2/N2 and O2/Ar environments. High‐speed digital video recording, thermocouple measurements and quenching at different stages of the process were used for diagnostics. Analysis of the obtained temperature‐time curves and quenched particles does not show a significant influence of nitrogen on the oxidation of solid Ti. In all experiments, noticeable surface oxidation started at temperatures between ∼850 and ∼950 °C, leading to a sharp temperature rise at ∼1400 °C. During prolonged heating at the Ti melting point (1670 °C), a liquid TiO2 bead formed and, after an induction period, ejected fragments. It was shown that this phenomenon may result from an excess of oxygen in the liquid bead. Fragment ejection in O2/N2 atmospheres was more intense than in O2/Ar, indicating that N2 accelerates the oxidation of liquid Ti.
Discovery of Novel Trichomonacidals Using LDA‐Driven QSAR Models and Bond‐Based Bilinear Indices as Molecular Descriptors
Authors: Rivera‐Borroto Oscar M. , Marrero‐Ponce Yovani , Meneses‐Marcel Alfredo , Escario José Antonio , Gómez Barrio Alicia , Arán Vicente J. , Martins Alho Miriam A. , Montero Pereira David , Nogal Juan José , Torrens Francisco , Ibarra‐Velarde Froylán , Montenegro Yolanda Vera , Huesca‐Guillén Alma , Rivera Norma , Vogel Christian
Published: November 2008

Few years ago, the World Health Organization estimated the number of adults with trichomoniasis at 170 million worldwide, more than the combined numbers for gonorrhea, syphilis, and chlamydia. To combat this sexually transmitted disease, Metronidazole (MTZ) has emerged, since 1959, as a powerful drug for the systematic treatment of infected patients. However, increasing resistance to MTZ, adverse effects associated to high‐dose MTZ therapies and very expensive conventional technologies related to the development of new trichomonacidals necessitate novel computational methods that shorten the drug discovery pipeline. Therefore, bond‐based bilinear indices, new 2‐D bond‐based TOMOCOMD‐CARDD Molecular Descriptors (MDs), and Linear Discriminant Analysis (LDA) are combined to discover novel antitrichomonal agents. Generated models, using non‐stochastic and stochastic indices, are able to classify correctly the 90.11% (93.75%) and the 87.92% (87.50%) of chemicals in the training (test) sets, respectively. In addition, they show large Matthews' correlation coefficients (C) of 0.80 (0.86) and 0.76 (0.71) for the training (test) sets, respectively. The result of predictions on the 10% full‐out cross‐validation test also evidences the quality of both models. In order to test the models' predictive power, 12 compounds, already proved against Trichomonas vaginalis (Tv), are screened in a simulated virtual screening experiment. As a result, they correctly classified 9 out of 12 (75.00%) and 10 out of 12 (83.33%) of the chemicals, respectively, which were the most important criteria to validate the models. Finally, in order to prove the reach of TOMOCOMD‐CARDD approach and to discover new trichomonacidals, these classification functions were applied to a set of eight chemicals which, in turn, were synthesized and tested toward in vitro activity against Tv. As a result, experimental observations confirm theoretical predictions to a great extent, since it is gained a correct classification of 87.50% (7/8) of chemicals. Biological tests also show several candidates as antitrichomonals, since almost all the compounds [VAM2‐(3–8)] exhibit pronounced cytocidal activities of 100% at the concentration of 100 μg/mL and at 24 h (48 h) but VAM2–2: 99.37% (100%), and it is remarkable that these compounds do not show toxic activity in macrophage assays at this concentration. The Quantitative Structure–Activity Relationship (QSAR) models presented here could significantly reduce the number of synthesized and tested compounds as well as could act as virtual shortcuts to new chemical entities with trichomonacidal activity.
Pharmacophore Mapping for Kv1.5 Potassium Channel Blockers
Authors: Yang Qian , Du Lupei , Tsai Keng‐Chang , Wang Xiaojian , Li Minyong , You Qidong
Published: November 2008

The ultra‐rapid delayed rectifier potassium current(IKur), encoded byKv1.5gene, is a selective target for the treatment of Atrial Fibrillation (AF). Based on the chemical structures of Kv1.5 potassium channel blockers, a pharmacophore model of Kv1.5 was developed using HypoGen algorithm implemented in Catalyst 4.11 package. The most predictive hypothesis, Hypo1, obtained from 40 training set molecules, consists of one aromatic ring, two hydrophobic points and a hydrogen bond acceptor. This pharmacophore model was validated by test set prediction and Fischer's randomization test, and all validation results suggested a good and reliable pharmacophore model with statistical significance. In order to validate the reliability, the best active compounds in the training and test set, compounds1and41, were docked into the active site of Kv1.5 homology model, respectively. The pharmacophore conformations of these two compounds were highly similar with their docking conformations, in the meanwhile the common features of hypothesis also have good mapping with the binding profile proposed by molecular docking. Therefore, our pharmacophore efforts would be readily applicable for studies of molecular mechanism of Kv1.5 potassium channel blockers and for providing a rational approach in the molecular design targeting Kv1.5.
Classification and Quantification of the Toxicity of Chemicals to Guppy, Fathead Minnow, and Rainbow Trout. Part 2. Polar Narcosis Mode of Action
Authors: Raevsky Oleg A. , Grigor'ev Veniamin Yu. , Dearden John C. , Weber Eric E.
Published: November 2008

This paper is devoted to the classification of chemicals with polar narcosis Mode of Action (MOA) to guppy, fathead minnow and rainbow trout, and to creation of QSARs for toxicity prediction of such chemicals on the basis of physicochemical descriptors calculated by the HYBOT program. More than 85% of all chemicals were correctly classified (polar narcosis/other MOA, polar narcosis/baseline toxicity (nonpolar narcosis), polar narcosis+baseline toxicity/other MOA) on the basis of structural similarity. Regression equations with good statistical criteria using HYBOT physicochemical descriptors were obtained for the toxicity of chemicals with polar narcosis MOA. Comparison of those equations with the equations for baseline toxicity permitted estimation of the essential contribution of baseline toxicity to the toxicity of all chemicals with polar narcosis MOA. The ratio of polar and nonpolar contributions depends on hydrophobity. Such behavior can be related to the increased opportunity of a hydrophobic chemical to move in all directions in the hydrocarbon‐like interior of the membrane.
Application of the ‘natural flow paradigm’ in a New Zealand context
Authors: Jowett Ian G. , Biggs Barry J. F.
Published: November 2008

The natural flow paradigm (NFP) emphasizes the need to partially or fully maintain or restore the range of natural intra‐ and interannual variation of hydrologic regimes to protect native biodiversity and the evolutionary potential of aquatic, riparian and wetland ecosystems. Based on our studies of natural and managed flow regimes in New Zealand, we do not believe that all components of the natural flow regime are necessary to achieve the objectives of the NFP, either partially or fully, because many aquatic species have very flexible niches and life‐history requirements (i.e. there is ‘ecological redundancy’). Obviously, maintaining the natural flow regime will maintain the hydrologic and hydraulic conditions necessary for sustaining natural ecosystems. However, if there is adequate knowledge of what ‘values’ need to be maintained in a waterway, and the aspects of the flow regime that are required to maintain those values are also known, then regimes can be designed that target these requirements and thus optimize conditions for the ‘values’. We believe that an assessment of ecosystem requirements using information on river processes together with habitat requirements and life‐history strategies of biota can achieve the best balance between resource use and sustaining ecosystem function and value, and show examples where changes to natural flow regimes have maintained, or even improved, instream values in some New Zealand rivers. We caution that simple flow‐based rules, such as those that might be developed under the NFP, could be unnecessarily restrictive on multiple use of water in New Zealand while, at the same time, preclude the opportunity for enhancement of key ecosystem values in many waterways. Copyright © 2008 John Wiley & Sons, Ltd.
Antibacterial metal implant with a TiO2‐conferred photocatalytic bactericidal effect against Staphylococcus aureus
Authors: Shiraishi Koutaro , Koseki Hironobu , Tsurumoto Toshiyuki , Baba Koumei , Naito Mariko , Nakayama Koji , Shindo Hiroyuki
Published: November 2008

Photocatalysis with anatase Titanium dioxide (TiO2) under ultraviolet A (UVA) has a well recognized bactericidal effect. There have been a few reports, however, on the effects of photocatalysis on bio‐implant‐related infections. The purpose of present study was to evaluate the photocatalytic bactericidal effects of anatase TiO2 on Staphylococcus aureus (S. aureus) associated with surgical site infections.

TiO2 films were synthesized on commercially pure titanium substrates and SUS316 stainless steel using a plasma source ion implantation method followed by annealing. The chemical composition of the surface layers was determined using GXRD and XPS. The disks were seeded with cultured S. aureus and exposed to UVA illumination from black light. The bactericidal effect of the TiO2 films was evaluated by counting the survived colonies statistically.

A structural gradient anatase type TiO2 layer formed on all substrates. The viability of the bacteria on the photocatalytic TiO2 film coated on titanium was suppressed to 7.0% at 30 minutes and 5.5% at 45 minutes, whereas that on a similarly coated stainless steel was suppressed to 45.8% at 30 minute and 28.6% at 45 minutes (ANOVA: p < 0.05). Complete bacterial inactivation was achieved after 90 minutes on titanium and after 60 minutes on stainless steel. The photocatalytic bactericidal effect of TiO2 is useful for sterilizing the contaminated surfaces of bioimplants. Copyright © 2008 John Wiley & Sons, Ltd.
Surface plasmon sensor for NO2 gas
Authors: El‐Basaty A. B. , El‐Brolossy T. A. , Abdalla S. , Negm S. , Abdella R. A. , Talaat H.
Published: November 2008

Surface plasmon resonance (SPR) based sensors using silver (Ag) thin films have been successfully applied for the detection of nitrogen dioxide (NO2) gas. The SPR sensors have cobalt–phthalocyanine (CoPc) as an active add‐layer. A surface plasmon was generated via a prism coupler in Kretschmann configuration. We found that the detection limit of SPR sensor is 0.07 ppm in an ambient environment at normal temperature and pressure (NTP). The simple structure of the SPR sensor makes it superior to liquid chemical sensors for the detection of NO2. Copyright © 2008 John Wiley & Sons, Ltd.
A call for change in seismic design procedures
Authors: Englekirk Robert E.
Published: November 2008

Our seismic design procedures are in need of a major overhaul. Current procedures once had a quasi‐scientific basis, but this has been obscured by the establishment of prescriptive rules that mask whatever objective was intended. Further, the search for innovative solutions has been stymied by this very abandonment of a science‐based approach to seismic design. How will we progress?

Refine the multitude of prescriptive rules? This is the path apparently adopted, one that only the computer can deal with, thereby relegating the role of the structural engineer to computer operator.

Why not reinvent the engineer? Encourage the engineer to think and apply the knowledge gained. This is especially important in the field of seismic design where thousands of lives are at stake.

This effort will endeavour to expose fundamental flaws in our extant seismic design process, demonstrate how these flaws can be corrected and how performance objectives can be attained. Next, it will show how a fundamental understanding of system behaviour can lead to better systems that are easier to analyse and are demonstratively superior. Copyright © 2008 John Wiley & Sons, Ltd.
Effects of infills on high‐rise buildings: a case study
Authors: Kose Mehmet M. , Karslioglu Ozge
Published: November 2008

In this study, the effects of infill walls to the response of a selected building under earthquake loading were investigated. Although various suggestions have been offered, designers usually neglect the effect of infill walls on building behaviour when designing a building. In this study, the effects of infill walls on a building, which consists of two storeys of basement, one storey of ground floor, one storey of mezzanine floor and 10 storeys of flats, were investigated. Three‐dimensional models of the building with and without infill walls were modelled in SAP2000. Then, nonlinear time history analysis was performed on the models with and without infill walls. Infill walls were modelled both as mass and structural elements. The results of two analyses were compared. Consequently, the effect of infill walls on the behaviour of buildings such as period, maximum roof displacement, base columns end‐forces and soft‐storey formation coefficient was determined. Addition of infill wall to the structures caused changes in maximum roof displacement, modal periods, maximum base column end‐forces, shear force and soft‐storey formation coefficient. Copyright © 2008 John Wiley & Sons, Ltd.
Earthquake input energy to tall and base‐isolated buildings in time and frequency dual domains
Authors: Takewaki Izuru , Fujita Kohei
Published: November 2008

Earthquake input energies to tall and base‐isolated buildings are examined by both time‐domain and frequency‐domain methods. Both methods support the validity of evaluating the earthquake input energy each other. It is shown that both methods have different advantages and can compensate for each other. While the time‐domain method has a long history and is applicable to nonlinear models as well, the frequency‐domain method is characterized by the energy transfer function and its equi‐area property plays an important role in the discussion of the stability of earthquake input energy. This equi‐area property can be derived by the residue theorem only in a simple model. It is also demonstrated that this equi‐area property in multi‐degree‐of‐freedom models can be derived by the time‐domain method for an idealized model of input motions with a constant Fourier amplitude spectrum. This idea is applied to tall and base‐isolated buildings. The equi‐area property of the energy transfer function provides a stable characteristic on the input energy as far as the total mass of the buildings is constant. Copyright © 2008 John Wiley & Sons, Ltd.
When Metathesis Reactions Go Wrong: Novel Structural Consequences
Authors: Beaini Samar , Deacon Glen B. , Forsyth Craig M. , Junk Peter C.
Published: November 2008

The complex [Yb(Ph2pz)3(LiOBu)]2 (1) (Ph2pz = 3,5‐diphenylpyrazolate), fortuitously obtained from reaction of Yb metal with a lithium containing sample of [SnMe3(Ph2pz)] at elevated temperatures forms a centrosymmetric butoxy‐ and pyrazolate‐bridged open box structure. Each ytterbium atom is eight coordinate with one chelating Ph2pz ligand, one μ‐η2:η2 bridging pyrazolate, one μ‐η2(Yb):η4(Li) Ph2pz group and two bridging butoxide ligands. Each lithium atom is unsymmetrically chelated by an η2‐Ph2pz group, η4(N,C(pz)C2(Ph)) bonded by another pyazolate group, and bridged through a butoxide oxygen atom to two ytterbium atoms. The type of η4‐pyrazolate coordination is unprecedented and is the first observation of interactions to a metal by the Ph rings of the Ph2pz ligand. The complex [Li(dme)3][Eu(Ph2pz)3(dme)] (2) obtained from reaction of Eu metal with the same sample of [SnMe3(Ph2pz)] in dme at room temperature is a charged separated species with the first anionic pyrazolatolanthanoidate(II) complex in which europium is eight coordinate with three chelating Ph2pz ligands and a chelating dme.
Synthesis and Crystal Structure of RbKLiAlF6 – the First Al‐Elpasolite with Three Different Alkali Metals
Authors: Ahrens Mike , Scholz Gudrun , Kemnitz Erhard
Published: November 2008

The synthesis of RbKLiAlF6 via a sol‐gel route is described. The crystal structure has been determined using Rietveld‐refinement. It is shown that the compound crystallizes in the hexagonal 12L‐structure of the Cs2NaCrF6‐type (space‐group $R{\bar 3}m$) with a = 5.7195Å, c = 27.8655(4) Å and therefore belongs to the family of hexagonal elpasolites being the first example for an Al‐elpasolite with three different alkali metals. Further insights regarding structural details could be gained using 87Rb MAS NMR spectroscopy.
Synthesis, Structure, Chemical and Energetic Characterization of 1,3‐Dinitramino‐2‐nitroxy‐propane
Authors: Klapötke Thomas M. , Penger Alexander , Scheutzow Susanne , Vejs Lukáš
Published: November 2008

The title compound, 1,3‐dinitramino‐2‐nitroxy‐propane (1) was prepared in high yield (85 %) and characterized by multinuclear NMR (1H, 13C, 14N) and vibrational (IR, Raman) spectroscopy. The molecular structure in the solid state was elucidated by single crystal X‐ray diffraction. 1 crystallizes in the orthorhombic space group Pnma with a crystal density of ρ = 1.798 g cm−3. Compound 1 melts at 166 °C and decomposes at 168 °C. The impact (7 J), friction (96 N) and electrostatic discharge sensitivities (0.6 J) were determined experimentally. The detonation parameters of 1 were calculated using a combined quantum chemical (CBS‐4M) calculation and a chemical equilibrium calculation based on the steady‐state model of detonation: Q = −5998 kJ kg−1, P = 339 kbar, D = 8895 m s−1. The experimentally determined detonation velocity (fiber optic method) agrees well with the calculated values. In comparison with picric acid (PA) and nitropenta (PETN), compound 1 shows superior detonation characteristics when detonated in a confined space.
(Terpyridine)manganese(II) Coordination Polymers with Thio‐ and Selenidoarsenate(III) Ligands: Coligand Influence on the Chalcogenidoarsenate(III) Species and Coordination Mode
Authors: Kromm Anna , Sheldrick William S.
Published: November 2008

Hydrothermal reaction of [MnCl2(terpy)] with elemental As and Se at 150 °C in 1:2:4 and 1:4:8 molar ratios in the presence of Cs2CO3 affords the complexes [{Mn(terpy)}2 (As2Se5)]2 (1) and [{Mn(terpy)}2 (As4Se8)] (2), respectively. 1 contains dipyramidal [As2Se5]4− ligands that bridge three MnII atoms in a tetradentate μ3‐1κ2Se1,Se2:2κSe4:3κSe5 manner. The tetranuclear complex is centrosymmetric and exhibits a central 8‐membered (MnSeAsSe)2 ring. Cyclic [As4Se8]4− ligands are present in the centrosymmetric dinuclear complex 2 and chelate the Mn(II) atoms through adjacent terminal Se atoms. Both 1 and 2 are linked into infinite chains through weak Mn···Se interactions. [{Mn(terpy)}2(As4S8)] (3) and $_{\infty}^{1}\rm [{Mn(terpy)}(As_{2}S_{4})]$ (4) can be obtained by hydrothermal reaction of [MnCl2(terpy)] with As2S3 at respectively 150 °C and 190 °C. Whereas 3 exhibits an identical connectivity pattern to that of 2, the coordination polymer 4 contains vierer $_{\infty}^{1}\rm [AsS_{2}^{-}]$ chains that coordinate {(terpy)Mn}2+ fragments in a bidentate manner through terminal S atoms. The complex $_{\infty}^{1}\rm [{Mn(tren)}\textrm{ } (As_{4}S_{7})]$ (5) contains $_{\infty}^{1}\rm [As_{4}S_{7}^{2-}]$ double chains and results from the analogous hydrothermal reaction of [MnCl2(tren)] with As2S3 at 150 °C.