bluuebunny/crossref_metadata_2025 huggingface dataset:
Functional dependence of excitation energy for pentacene/C60 model complex in the nonempirically tuned long‐range corrected density functional theory
Authors: Minami Takuya , Ito Soichi , Nakano Masayoshi
Published: February 2012

Functional dependence of excitation energy has been investigated for pentacene/C60 model complex in the time‐dependent long‐range corrected (LC) density functional theory (TD‐DFT). We especially evaluate the performance of nonempirically tuned LC‐DFT, in which the range‐separating parameter is optimized so as to satisfy the exact condition of DFT. In addition, the effect of short‐range Hartree–Fock (HF) exchange term is also examined based on the Coulomb‐attenuating method (CAM). We have shown that the nonempirical tuning scheme improves the excitation energies by the LC‐DFT (LC‐BLYP, LC‐ωPBE, and ωB97), as well as by the CAM‐DFT (CAM‐BLYP, CAM‐ωPBE, and CAM‐ωB97), independent of the existence of short‐range HF exchange term. We have also found that the functional dependence of excitation energy is very small when the nonempirically tuned parameter is applied. This indicates that the tuning of the range‐separating parameter is essential for improving the excitation energy within the framework of the TD‐LC‐DFT. © 2012 Wiley Periodicals, Inc.
Quantum Monte Carlo simulation of carbon monoxide reactivity when adsorbed at metal and oxide catalyst surfaces: Trial wave‐functions with exponential type basis and quasi‐exact three‐body correlation
Authors: Hoggan Philip E.
Published: February 2012

Review publications show the advantages of using quantum Monte Carlo (QMC) methods when bonding interactions are modified and consequently, where the electron correlation energy varies and needs to be evaluated accurately. This article considers a model efficient metal catalyst for reactions of carbon monoxide. The ultimate aim is to help design industrially useful catalysts, since the reaction with water produces hydrogen gas selectively, that is, a clean fuel and a sustainable energy source. To narrow the gap between the industrial process and calculation, a model of platinum/oxide is studied. It is mimicked here by copper with and without adsorbed oxygen. Periodicity as well as a validated pseudo‐potential are used to limit the number of active electrons considered. A suitable code to carry out this task is CASINO. Furthermore, this code scales linearly to 100,000 processors and possesses a shared memory facility so that it is well‐suited to runs on the Blugene/P. It has been in production on such computers since early in 2011. A mixed plane‐wave/exponential type orbitals (ETO) basis is used for the systems studied. Plane waves are well‐suited to periodic solid substrates and a linear combination of ETOs for molecules. The atomic orbitals have direct physical interpretation, i.e., Coulomb Sturmians and hydrogen‐like orbitals. Their radial nodes are shown to be essential in obtaining the vitally important accurate QMC trial wave‐functions. Until 2008, ETO products on different atoms were difficult to manipulate for the evaluation of two‐electron integrals. Coulomb resolutions provide an excellent approximation that reduces these integrals to a sum of one‐electron overlap‐like integral products that each involve orbitals on at most two centers. They are thus readily evaluated. Only these integrals need to be re‐evaluated to change basis functions. In this article, QMC‐VMC variational optimisation is used with a quasi analytic two‐electron and nucleus correlation factor. The QMC diffusion Monte Carlo methodology is applied to adsorbed carbon monoxide and some of its reactions. © 2012 Wiley Periodicals, Inc.
Theoretical DFT karplus equations: Amino acid side‐chain torsion angle χ1
Authors: García De La Vega J. M. , San Fabián J. , Crespo‐Otero R. , Suardíaz R. , Pérez C.
Published: February 2012

Theoretical Karplus equations for determining the conformation in proteins is applied to phenylalanine and tyrosine residues of Desulfovibrio vulgaris flavodoxin using density functional theory (DFT) calculations. The accuracy of different Karplus equations is evaluated showing that S2 Fourier coefficient is not negligible and C1 adopts positive values for some couplings. These two points should be considered in future empirical parameterizations. The dihedral angles χ1 calculated in this study using the full set of Fourier coefficients present a root mean square deviation of 6° against those obtained from X‐ray structures. © 2012 Wiley Periodicals, Inc.
Diradicalology in third‐order nonlinear optical systems: Second hyperpolarizabilities of acetylene‐linked phenalenyl‐based superpolyenes
Authors: Nakano Masayoshi , Kishi Ryohei , Fukui Hitoshi , Minami Takuya , Yoneda Kyohei , Minamide Shu , Inoue Yudai , Yamada Taishi , Ito Soichi , Muhammad Shabbir , Shigeta Yasuteru , Kubo Takashi , Champagne Benoît
Published: February 2012

From the viewpoint of “diradical character,” referred to as “diradicalology,” we investigate the second hyperpolarizability γ—the molecular third‐order nonlinear optical (NLO) property—of one‐dimensional supermolecular systems composed of acetylene‐linked phenalenyl/pyrene rings using long‐range corrected spin‐unrestricted density functional theory. It turns out that the pyrene‐based superpolyenes (Py‐n) behave like closed‐shell systems, whereas phenalenyl‐based superpolyenes (Ph1‐nand Ph2‐n) have different diradical characters depending on the linked form, that is, Ph1‐nand Ph2‐nhave intermediate and pure diradical characters, respectively. In comparison with Py‐nand Ph2‐n, the longitudinal γ of Ph1‐nis significantly larger, and it displays larger enhancement as a function of system size. Substitutions to the terminal rings by donor (NH2) and acceptor (NO2) groups further enhance γ in Ph1‐n, more than in Ph2‐nand Py‐n. These results are in agreement with the structure–property relationships derived for open‐shell NLO systems with symmetric and asymmetric charge distributions (Nakano et al.,J. Chem. Phys. 2010,133, 154302). © 2012 Wiley Periodicals, Inc.
Study of fragmentation pathways of metastable negative ions in aliphatic dipeptides using the statistical theory
Authors: Shchukin P. V. , Muftakhov M. V. , Pogulay A. V.
Published: February 2012

RATIONALE

Dipeptide molecules are good model systems for investigation of resonant reactions of low‐energy electrons with proteins. The present work is devoted to the study of the processes of formation and fragmentation of negative ions in aliphatic dipeptides glycyl‐glycine and glycyl‐alanine. The metastable decays of negative ions were detected in these objects, and have been investigated with the aim of clarification of the mechanisms of fragmentation.

METHODS

The effective yield curves for negative ions as functions of electron energy were obtained using a magnetic sector mass spectrometer rebuilt for generation and detection of negative ions. For analysis of the observed metastable decays statistical and thermochemical approaches have been used.

RESULTS

The ions structures, the enthalpies of formation of neutral and charged particles, and the rate constants of dissociative reactions have been found.

CONCLUSIONS

Comparison of the experimental results with theoretical data leads to the conclusion that metastable ion decay proceeds with minimal structural changes avoiding complicated rearrangements and isomerization processes. Copyright © 2012 John Wiley & Sons, Ltd.
A new method to determine carbon isotopic composition of dissolved inorganic carbon in seawater and pore waters by CO2‐water equilibrium
Authors: Yang Tao , Jiang Shao‐Yong
Published: February 2012

RATIONALE

Precise measurement of the carbon isotopic compositions of dissolved inorganic carbon (DIC) in water samples is very important for earth and environmental sciences, and the H3PO4 acidification method has long been applied for this purpose. Due to the large variation in DIC concentration in various types of water samples, however, it is difficult to sample the optimized amount of water for high‐precision mass spectrometry analysis and in many cases this has led to poor data quality. In addition, when the amount of water sample is very limited or when the water has a complicated composition such as seawater and saline marine pore waters, it is often difficult to obtain high‐quality data using the conventional method.

METHODS

Here we report a new method of obtaining CO2‐water equilibrium for high‐precision carbon isotope analysis of DIC in water samples. The instrument used was a Delta Plus XP stable isotope mass spectrometer coupled with an on‐line a Gas Bench II sample preparation device. In general, 0.5 mL of water is sampled and equilibrated with CO2 in headspace. The CO2 is then transferred into the mass spectrometer and δ13C values are obtained.

RESULTS

The δ13C values for four marine pore water samples determined by this new method are only slightly different (<0.15‰) from those determined using the conventional H3PO4 method. The new method of obtaining CO2‐water equilibrium also allows a constant amount of CO2 for every sample to finally enter the mass spectrometer and hence better precision can be achieved.

CONCLUSIONS

This new method is suitable for the measurement of both oxygen isotopic composition in water and carbon isotopic composition of DIC for seawater and pore water samples. Another benefit of this new method is that the water sample can be re‐used for other further analyses and this is critical when the amount of sample is limited. Copyright © 2012 John Wiley & Sons, Ltd.
Inferring occurrence of growth checks in pike (Esox lucius) scales by using sequential isotopic analysis of otoliths
Authors: Gerdeaux Daniel , Dufour Elise
Published: February 2012

RATIONALE

Sequential analysis of otolith oxygen isotope (δ18Ooto) values was performed by classical mechanical microdrilling and dual inlet mass spectrometry to infer the timing of growth checks in pike (Esox lucius) scales from Lake Annecy (France). It indicated that the first check on scales occurs before the first winter of life of the fish.

METHODS

Eleven fish caught in February and June 2008 were studied. Intra‐individual isotopic profiles exhibit cyclic variations that are consistent with that of modeled δ18Ooto values using variations in epilimnion temperature and otolith‐specific isotope fractionation equations. The positions of growth checks on scales were compared with the periodic variations of δ18Ooto values on otolith radii using an allometric relationship.

RESULTS

All individuals presented at least one check deposited before the first winter. Deposition of some checks might be linked to a shift in fish diet or habitat or to catch‐and‐release induced stress.

CONCLUSIONS

Although coupling between sequential analysis of δ18Ooto values and observation of scale growth features has been shown to be useful, there are limitations in the methodology, especially for the growth‐attenuated region of otoliths associated with older ages. Copyright © 2012 John Wiley & Sons, Ltd.
Estimating survival of dental fillings on the basis of interval‐censored data and multi‐state models
Authors: Joly Pierre , Gerds Thomas A. , Qvist Vibeke , Commenges Daniel , Keiding Niels
Published: February 2012

We aim to compare the life expectancy of a filling in a primary tooth between two types of treatments. We define the probabilities that a dental filling survives without complication until the permanent tooth erupts from beneath (exfoliation). We relate the time to exfoliation of the tooth to the age of the child and the time to failure of the filling to the duration since the treatment. We followed up fillings at repeated examinations where information is collected regarding the filling and the tooth. Several fillings can be placed in the same mouth, possibly by the same dentist. To deal with all these particularities, we propose to use a parametric four‐state model with three random effects to take into account the hierarchical cluster structure. For inference, right and interval censoring as well as left truncation have to be dealt with. With the proposed approach, we can conclude that the estimated probability that a filling survives without complication until exfoliation is larger for one treatment than for the other, for all ages of the child at the time of treatment. Copyright © 2012 John Wiley & Sons, Ltd.
Up‐front versus sequential randomizations for inference on adaptive treatment strategies
Authors: Ko Jin H. , Wahed Abdus S.
Published: February 2012

Adaptive treatment strategies are useful in the treatment of chronic diseases such as AIDS and cancer because they allow tailoring the treatment to a patient's need and disease status. We consider two randomization schemes for clinical trials that are commonly used to design studies comparing adaptive treatment strategies, namely, up‐front randomization and sequential randomization. Up‐front randomization is the classical method of randomization where patients are randomized at the beginning of the study to pre‐specified treatment strategies. In sequentially randomized trials, patients are randomized sequentially to available treatment options over the duration of the therapy as they become eligible to receive subsequent treatments. We compare the efficiency and the power of the traditional up‐front randomized trials with that of sequentially randomized trials designed for comparing adaptive treatment strategies based on a continuous outcome. The analytical and simulation results indicate that, when properly analyzed, sequentially randomized trials are more efficient and powerful than up‐front randomized trials. Copyright © 2012 John Wiley & Sons, Ltd.
Efficient semiparametric mean‐association estimation for longitudinal binary responses
Authors: Chen Ziqi , Shi Ning‐Zhong , Gao Wei , Tang Man‐Lai
Published: February 2012

Semiparametric methods for longitudinal data with association within subjects have recently received considerable attention. However, existing methods for semiparametric longitudinal binary regression modeling (i) mainly concern mean structures with association parameters treated as nuisance; (ii) generally require a correct specification of the covariance structure for misspecified covariance structure may lead to inefficient mean parameter estimates; and (iii) usually run into computation and estimation problems when the time points are irregularly and possibly subject specific. In this article, we propose a semiparametric logistic regression model, which simultaneously takes into account both the mean and response‐association structures (via conditional log‐odds ratio) for multivariate longitudinal binary outcomes. Our main interest lies in efficient estimation of both the marginal and association parameters. The estimators of the parameters are obtained via the profile kernel approach. We evaluate the proposed methodology through simulation studies and apply it to a real dataset. Both theoretical and empirical results demonstrate that the proposed method yields highly efficient estimators and performs satisfactorily. Copyright © 2012 John Wiley & Sons, Ltd.
Modeling hospital length of stay by Coxian phase‐type regression with heterogeneity
Authors: Tang Xiaoqin , Luo Zhehui , Gardiner Joseph C.
Published: February 2012

Hospital length of stay (LOS) is an important measure of healthcare utilization and is generally positively skewed and heterogeneous. We fit a Coxian phase‐type distribution to LOS and identify the hidden states of the underlying latent homogeneous Markov model. We demonstrate that selecting an appropriate number of phases and a regression model for hazard rates can account for some heterogeneity in LOS. Reversible jump MCMC method enables us to dynamically uncover the hidden stochastic Markov structure. A classification method is used to assign patients to different LOS groups. The methodology is illustrated with application to hospital admissions for acute myocardial infarction in the 2003 Nationwide Inpatient Sample from the Healthcare Utilization Project. Copyright © 2012 John Wiley & Sons, Ltd.
Distribution‐free inference on contrasts of arbitrary summary measures of survival
Authors: Rudser Kyle D. , LeBlanc Michael L. , Emerson Scott S.
Published: February 2012

We present an approach for inference on contrasts of clinically meaningful functionals of a survivor distribution (e.g., restricted mean, quantiles) that can avoid strong parametric or semiparametric assumptions on the underlying structure of the data. In this multistage approach, we first use an adaptive predictive model to estimate conditional survival distributions based on covariates. We then estimate nonparametrically one or more functionals of survival from the covariate‐specific survival curves and evaluated contrasts of those functionals. We find that the use of an adaptive nonparametric tree‐based predictive model leads to minimal loss in precision when semiparametric assumptions hold and provides marked improvement in accuracy when those assumptions are invalid. Therefore, this work as a whole supports the use of survival summaries appropriate to a given medical application, whether that be, for example, the median or 75th percentile in some settings or perhaps a restricted mean in others. The approach is also compared with the Mayo R score for primary biliary cirrhosis prognosis. Copyright © 2012 John Wiley & Sons, Ltd.
There is no evidence that the forest service's goshawk recommendations improve goshawk nest productivity
Authors: Beier Paul , Ingraldi Michael F.
Published: February 2012

Several years ago we tested whether goshawk (accipiter genitilis) productivity increased with increasing similarity of goshawk breeding areas to Forest Service recommendations for the northern goshawk in the southwestern United States. Surprisingly, we found that nest productivity declined as similarity to the recommendations increased from 21% to 57% (Beier et al. 2008). Reynolds et al. (2012) argued that this pattern may have been the result of flawed measurements and analyses, and suggested alternative methods and analyses. Although their suggestions have merit, it is unlikely such changes would have altered the negative trend we observed. Reynolds et al. (2012) also argued that goshawk reproduction might increase as similarity with Forest Service recommendations increases from 57% to 100%. We agree that a larger sample of breeding areas, spanning the full spectrum of similarity to the recommendations, would provide a more powerful evaluation of the recommendations. We suggest that the Forest Service conduct such an evaluation using data for all or some of the 121 breeding areas they have monitored for 8–19 years each. © 2012 The Wildlife Society.
Evolution of Treatment of Fistula in Ano
Authors: Blumetti J. , Abcarian A. , Quinteros F. , Chaudhry V. , Prasad L. , Abcarian H.
Published: February 2012

Background

Fistula‐in‐ano is a common medical problem affecting thousands of patients annually. In the past, the options for treatment of fistula‐in‐ano were limited to fistulotomy and/or seton placement. Current treatment options also include muscle‐sparing techniques such as a dermal island flap, endorectal advancement flap, fibrin sealent injection, anal fistula plug, and most recently ligation of the intersphincteric fistula tract (procedure). This study seeks to evaluate types and time trends for treatment of fistula‐in‐ano.

Methods

A retrospective review from 1975 to 2009 was performed. Data were collected and sorted into 5‐year increments for type and time trends of treatment. Fistulotomy and partial fistulotomy were grouped as cutting procedures. Seton placement, fibrin sealant, dermal flap, endorectal flap, and fistula plug were grouped as noncutting procedures. Statistical analysis was performed for each time period to determine trends.

Results

With institutional review board approval, the records of 2,267 fistula operations available for analysis were included. Most of the patients were men (74 vs. 26%). Cutting procedures comprised 66.6% (n = 1510) of all procedures. Noncutting procedures were utilized in 33.4% (n = 757), including Seton placement alone 370 (16.3%), fibrin sealant 168 (7.4%), dermal or endorectal flap 147 (6.5%), and fistula plug 72 (3.2%). The distribution of operations grouped in 5‐year intervals is as follows: 1975–1979, 78 cutting and one noncutting; 1980–1984, 170 cutting and 10 noncutting; 1985–1989, 54 cutting and five noncutting; 1990–1994, 37 cutting and six noncutting; 1995–1999, 367 cutting and 167 noncutting; 2000–2004, 514 cutting and 283 noncutting; 2005–2009, 290 cutting and 285 noncutting. The percentage of cutting and noncutting procedures significantly differed over time, with cutting procedures decreasing and noncutting procedures increasing proportionally (χ2 linear‐by‐linear association, p < 0.05).

Conclusions

Fistula‐in‐ano remains a common complex disease process. Its treatment has evolved to include a variety of noncutting techniques in addition to traditional fistulotomy. With the advent of more sphincter‐sparing techniques, the number of patients undergoing fistulotomy should continue to decrease over time. Surgeons should become familiar with various surgical techniques so the treatment can be tailored to the patient.
Ectopic Hormone‐Secreting Pheochromocytoma: A Francophone Observational Study
Authors: Kirkby‐Bott James , Brunaud Laurent , Mathonet Muriel , Hamoir Etienne , Kraimps Jean‐Louis , Trésallet Christophe , Amar Laurence , Rault Alexandre , Henry Jean‐Francois , Carnaille Bruno
Published: February 2012

Background

Ectopic hormone‐secreting pheochromocytomas are rare; only case reports exist in the literature. This condition has been linked with increased malignancy, familial syndromes, and ACTH secretion. We wanted to test these hypotheses and shed light on the nature of ectopic hormone‐secreting pheochromocytomas.

Methods

This is a multicenter (francophone) observational study. Inclusion was based upon abnormal preoperative hormone tests in patients with pheochromocytoma that normalized after removal of the tumor. Where possible, immunohistochemistry was performed to confirm that ectopic secretion came from the tumor.

Results

Sixteen cases were found: nine female and seven male patients. Median age was 50.5 (range 31–89) years. Most presented with hypertension, diabetes, or cushingoid features. Ten patients had specific symptoms from the ectopic hormone secretion. Two had a familial syndrome. Of eight patients with excess cortisol secretion, three died as a result of the tumor resection: two had pheochromocytomas >15 cm and their associated cortisol hypersecretion complicated their postoperative course. The other died from a torn subhepatic vein. The 13 survivors did not develop any evidence of malignancy during follow‐up (median 50 months). Symptoms from the ectopic secretion resolved after removal of the tumor. Immunohistochemistry was performed and was positive in eight tumors: five ACTH, three calcitonins, and one VIP.

Conclusions

Most pheochromocytomas with ectopic secretion are neither malignant nor familial. Most ectopic hormone‐secreting pheochromocytoma cause hypercortisolemia. Patients with a pheochromocytoma should be worked up for ectopic hormones, because removal of the pheochromocytoma resolves those symptoms. Associated cortisol secretion needs careful attention.
Modeling and optimization of poly(3hydroxybutyrate-co-3hydroxyvalerate) production from cane molasses by Azohydromonas lata MTCC 2311 in a stirred-tank reactor: effect of agitation and aeration regimes
Authors: Zafar Mohd , Kumar Shashi , Kumar Surendra , Dhiman Amit K
Published: February 2012

The effects of agitation and aeration rates on copolymer poly(3-hydroxybutyrate-co-3-hydroxyvalerate) [P(3HB-co-3HV)] production by Azohydromonas lata MTCC 2311 using cane molasses supplemented with propionic acid in a bioreactor were investigated. The experiments were conducted in a three-level factorial design by varying the impeller (150–500 rev min−1) and aeration (0.5–1.5 vvm) rates. Further, the data were fitted to mathematical models [quadratic polynomial equation and artificial neural network (ANN)] and process variables were optimized by genetic algorithm-coupled models. ANN and hybrid ANN-GA were found superior for modeling and optimization of process variables, respectively. The maximum copolymer concentration of 7.45 g l−1 with 21.50 mol% of 3HV was predicted at process variables: agitation speed, 287 rev min−1; and aeration rate, 0.85 vvm, which upon validation gave 7.20 g l−1 of P(3HB-co-3HV) with 21 mol% of 3HV with the prediction error (%) of 3.38 and 2.32, respectively. Agitation speed established a relative high importance of 72.19% than of aeration rate (27.80%) for copolymer accumulation. The volumetric gas–liquid mass transfer coefficient (k  L  a) was strongly affected by agitation and aeration rates. The highest P(3HB-co-3HV) productivity of 0.163 g l−1 h−1 was achieved at 0.17 s−1 of k  L  a value. During the early phase of copolymer production process, 3HB monomers were accumulated, which were shifted to 3HV units (9–21%) during the cultivation period of 24–42 h. The enhancement of 7.5 and 34% were reported for P(3HB-co-3HV) production and 3HV content, respectively, by hybrid ANN-GA paradigm, which revealed the significant utilization of cane molasses for improved copolymer production.
The Haraa Gol terrane in the western Hentiyn Mountains (northern Mongolia): geochemistry, geochronology, and geodynamics
Authors: Gordienko I.V. , Medvedev A.Ya. , Gornova M.A. , Tomurtogoo O. , Goneger T.A.
Published: February 2012

According to geological, petrological, geochemical, and geochronological studies, the Haraa Gol terrane in the western Hentiyn Mts. is dominated by two rock assemblages of different ages, associated with the initiation and development of the island arcs and marginal spreading seas of the Mongol–Okhotsk Ocean. The Late Cambrian, Early Ordovician, and Middle Ordovician were marked by the effusion of basalt and basaltic andesite and the formation of gabbro and gabbro-dolerite in back-arc spreading basins. In the Late Silurian–Devonian, after a short pause, tectonomagmatic processes were activated, with the formation of differentiated island-arc volcanics, gabbro, and granitoids. Their absolute 40Ar–39Ar age is given in the paper. The model age of the TNd(DM) protolith of the Haraa Gol igneous rocks corresponds to the composition of the Mesoproterozoic juvenile crust.
ON THE STABILISATION OF ONE-SIDED KUROSH’S CHAINS
Authors: ANDRUSZKIEWICZ R. R. , SOBOLEWSKA M.
Published: February 2012

We construct an example showing that Kurosh’s construction of the lower strong radical in the class of associative rings may not terminate at any finite ordinal.
‘To mend the scheme of Providence’: Benjamin Franklin's electrical heterodoxy
Authors: BAXFIELD C.R.C.
Published: February 2012

I suggest in this article that Benjamin Franklin's electrical experiments were naturalistic and reactive towards providential theories of natural harmony and electricity provided by the English experimentalists Stephen Hales, William Watson and Benjamin Wilson. Conceptualizing nature as a divine balance, Franklin rejected English arguments for God's conservation of nature's harmony, suggesting instead that nature had within itself the ability to re-equilibrate when rendered unbalanced. Whilst Franklin's work reveals an experimentally defined fissure between providential and naturalistic views of matter and motion in the mid-eighteenth century, his subsequent reflections on the use of natural philosophy sheds light on the divergent trajectory of utility implicit in these differing views. Hales and Watson in particular believed that insight into nature's providential manifestations gave the natural philosopher a medically restorative role, aligning the power of nature with God's benevolent purpose to heal the infirm. For Franklin, humanity behaved like nature, moving only when necessary. Natural philosophy existed to help these needs, making new worlds that had no dependence on God.
Replication, re-placing and naval science in comparative context,c.1868–1904
Authors: LEGGETT DON
Published: February 2012

The test tank broadly embodied the late nineteenth-century endeavour to ‘use science’ in industry, but the meaning given to the tank differed depending on the experienced communities that made it part of their experimental and engineering practices. This paper explores the local politics surrounding three tanks: William Froude's test tank located on his private estate in Torquay (1870), the Denny tank in Dumbarton (1884) and the University of Michigan test tank (1903). The similarities and peculiarities of test tank use and interpretation identified in this paper reveal the complexities of naval science and contribute to the shaping of an alternative model of replication. This model places the emphasis on actors at sites of replication that renegotiated the meaning of the original Froude tank, and re-placed the local values and conditions which made it a functional instrument of scientific investigation.

All the European [test tank] stations are modelled on the station at Haslar; [yet] each station had its own individuality which I will try to throw into relief, avoiding tedious repetitions or comparisons.1
Convergence of Brownian motion with a scaled Dirac delta potential
Authors: Conrad Florian , Grothaus Martin , Lierl Janna , Wittich Olaf
Published: February 2012

The method of deriving scaling limits using Dirichlet-form techniques has already been successfully applied to a number of infinite-dimensional problems. However, extracting the key tools from these papers is a rather difficult task for non-experts. This paper meets the need for a simple presentation of the method by applying it to a basic example, namely the convergence of Brownian motions with potentials given by n multiplied by the Dirac delta at 0 to Brownian motion with absorption at 0.
A result of multiplicity of solutions for a class of quasilinear equations
Authors: Alves Claudianor O. , Figueiredo Giovany M. , Severo Uberlandio B.
Published: February 2012

We establish the multiplicity of positive weak solutions for the quasilinear Dirichlet problem−Lpu+ |u|p−2u=h(u)in Ωλ,u= 0 on ∂Ωλ, where Ωλ= λΩ, Ω is a bounded domain in ℝN, λ is a positive parameter,Lpu≐ Δpu+ Δp(u2)uand the nonlinear termh(u) has subcritical growth. We use minimax methods together with the Lyusternik–Schnirelmann category theory to get multiplicity of positive solutions.
A quantitative version of James's Compactness Theorem
Authors: Cascales Bernardo , Kalenda Ondřej F. K. , Spurný Jiří
Published: February 2012

We introduce two measures of weak non-compactness JaE and Ja that quantify, via distances, the idea of boundary that lies behind James's Compactness Theorem. These measures tell us, for a bounded subset C of a Banach space E and for given x* ∈ E*, how far from E or C one needs to go to find x** ∈ $\overline{C}^{w^*}$ ⊂ E** with x**(x*) = sup x*(C). A quantitative version of James's Compactness Theorem is proved using JaE and Ja, and in particular it yields the following result. Let C be a closed convex bounded subset of a Banach space E and r > 0. If there is an element$x_0^{**}$in$\overline{C}^{w^*}$whose distance to C is greater than r, then there is x* ∈ E* such that each x** ∈$\overline{C}^{w^*}$at which sup x*(C) is attained has distance to E greater than ½r. We indeed establish that JaE and Ja are equivalent to other measures of weak non-compactness studied in the literature. We also collect particular cases and examples showing when the inequalities between the different measures of weak non-compactness can be equalities and when the inequalities are sharp.
Brooding and sperm storage by the deep-sea squid Bathyteuthis berryi (Cephalopoda: Decapodiformes)
Authors: Bush Stephanie L. , Hoving Hendrik J. T. , Huffard Christine L. , Robison Bruce H. , Zeidberg Louis D.
Published: February 2012

Squids of the family Bathyteuthidae have generally been infrequently encountered in their deep-sea habitat. Remotely operated vehicles were used to observe seven individuals in situ in the Monterey Submarine Canyon, CA, USA. One of these was a female Bathyteuthis berryi holding a sheet with approximately 360 embedded embryos. Examination of this female after collection revealed the presence of a seminal receptacle on the buccal membrane. We present some potential costs and benefits of post-spawning egg care, a strategy that is now known for two families of deep-dwelling squids, but may turn out to be more common with the increasing exploration of the deep sea.
Schizophrenia patients with a history of childhood trauma have a pro-inflammatory phenotype
Authors: Dennison U. , McKernan D. , Cryan J. , Dinan T.
Published: February 2012

Background

Increasing evidence indicates that childhood trauma is a risk factor for schizophrenia and patients with this syndrome have a pro-inflammatory phenotype. We tested the hypothesis that the pro-inflammatory phenotype in schizophrenia is associated with childhood trauma and that patients without a history of such trauma have a similar immune profile to healthy controls.

Method

We recruited 40 schizophrenia patients and 40 controls, all of whom completed the Childhood Trauma Questionnaire (CTQ). Using enzyme-linked immunosorbent assay (ELISA) techniques, we measured peripheral levels of interleukin (IL)-1β, IL-6, IL-8 and tumour necrosis factor (TNF)-α. These immune parameters were compared in schizophrenia with childhood trauma, schizophrenia without childhood trauma and healthy controls.

Results

Patients with childhood trauma had higher levels of IL-6 and TNF-α than patients without trauma and healthy controls, and TNF-α levels correlated with the extent of the trauma. Patients with no trauma had similar immune profiles to controls.

Conclusions

Childhood trauma drives changes, possibly epigenetic, that generate a pro-inflammatory phenotype.
‘Alte Musik’ or ‘Early Music’?
Authors: TARUSKIN RICHARD
Published: February 2012

An attempt to distinguish between ‘alte Musik’, as German musicians used to conceive it, and ‘early music’, as is now the common phrase in English, provides a new – and perhaps better – lens through which to view the old historical schisms of twentieth-century music. The recourse that musical innovators have always had to ancient precedents, as inspiration and as validation, has many variations, and these variations are reliable reflectors of aesthetic attitudes.
Annual cycles of pCO2sw in the southeastern Beaufort Sea: New understandings of air‐sea CO2 exchange in arctic polynya regions
Authors: Else B. G. T. , Papakyriakou T. N. , Galley R. J. , Mucci A. , Gosselin M. , Miller L. A. , Shadwick E. H. , Thomas H.
Published: February 2012

From 23 October 2007 to 1 August 2008, we made continuous measurements of sea surface partial pressure of CO2 (pCO2sw) in three regions of the southeastern Beaufort Sea (Canada): the Amundsen Gulf, the Banks Island Shelf, and the Mackenzie Shelf. All three regions are seasonally ice covered, with mobile winter ice and an early spring opening that defines them as polynya regions. Amundsen Gulf was characterized by undersaturated pCO2sw (with respect to the atmosphere) in the late fall, followed by an under‐ice increase to near saturation in winter, a return to undersaturation during the spring, and an increase to near saturation in summer. The Banks Island Shelf acted similarly, while the Mackenzie Shelf experienced high supersaturation in the fall, followed by a spring undersaturation and a complex, spatially heterogeneous summer season. None of these patterns are similar to the annual cycle described or proposed for other Arctic polynya regions. We hypothesize that the discrepancy reflects the influence of several previously unconsidered processes including fall phytoplankton blooms, upwelling, winter air‐sea gas exchange, the continental shelf pump, spring nutrient limitation, summer surface warming, horizontal advection, and riverine input. In order to properly predict current and future rates of air‐sea CO2 exchange in such regions, these processes must be considered on a location‐by‐location basis.
Biomarkers challenge early Miocene loess and inferred Asian desertification
Authors: Peng Tingjiang , Li Jijun , Song Chunhui , Zhao Zhijun , Zhang Jun , Hui Zhengchuang , King John W.
Published: February 2012

Fine‐grained Miocene sediments from Tianshui Basin, northeastern Tibetan Plateau, have received intense attention recently because these sediments were identified as loess. The presence of early Miocene loess pushes the timing of initiation of inland Asian desertification from 8 Ma back to 22 Ma. However, mudflat/distal fan and shallow lake sediments of Miocene have also been reported in Tianshui Basin. Consequently, the origin of these fine‐grained Miocene sediments in this area remains controversial. Here we investigate then‐alkane biomarker characteristics of Neogene sediments from a north‐south transect of exposures within Tianshui Basin and compare these molecular distributions with those published Quaternary loess to help resolve the disputed origin. We found thatn‐C23 and n‐C25 alkanes, sourced from either aquatic macrophytes or palustrine plants, are ubiquitous in the Miocene sediments from Tianshui Basin but are largely absent in Quaternary loess. This striking difference between n‐alkane distributions in the Tianshui samples and the Quaternary loess casts doubt on an eolian origin for the Tianshui samples and challenges the hypothesis of an early Miocene onset of Asian interior desertification.
The gut anaerobe Faecalibacterium prausnitzii uses an extracellular electron shuttle to grow at oxic–anoxic interphases
Authors: Khan M Tanweer , Duncan Sylvia H , Stams Alfons J M , van Dijl Jan Maarten , Flint Harry J , Harmsen Hermie J M
Published: February 2012

Faecalibacterium prausnitzii is one of the most abundant bacteria in the human gut ecosystem and it is an important supplier of butyrate to the colonic epithelium. Low numbers of faecalibacteria have been associated with inflammatory bowel disease. Despite being extremely oxygen sensitive, F. prausnitzii is found adherent to the gut mucosa where oxygen diffuses from epithelial cells. This paradox is now explained on the basis of gas tube experiments, flavin-dependent reduction of 5,5′-dithiobis-2-nitrobenzoate and microbial fuel cell experiments. The results show that F. prausnitzii employs an extracellular electron shuttle of flavins and thiols to transfer electrons to oxygen. Both compounds are present in the healthy human gut. Our observations may have important implications for the treatment of patients with Crohn's disease, for example, with flavin- or antioxidant rich diets, and they provide a novel key insight in host–microbe interactions at the gut barrier.
Concentration-dependent free radical scavenging and ferric reducing ability of Vetiveria zizanioides (L.) Nash: Protective effect of vetiver root extract during oxidative stress
Authors: Luqman Suaib , Kumar Ritesh , Kaushik Shubhangi , Srivastava Suchita , Darokar Mahendra , Khanuja Suman
Published: February 2012

Vetiveria zizanioides, popularly known as ‘KHUS’ grass, has been known to India since ancient times. It is the major source of well-known oil of vetiver, which is used in medicine and in perfumery. A concentration-dependent ferric reducing, free radical scavenging and antioxidant activity of two genotypes, namely KS 1 and gulabi of vetiver (Vetiveria zizanioides L. Nash) root, were evaluated by using in vitro assays: the ferric reducing antioxidant power (FRAP), 1, 1-Diphenyl-2-picrylhydrazyl (DPPH), total phenolic content (TPC), total antioxidant capacity (TAC) and reducing power (RP) assay. A positive co-relation was observed between FRAP, DPPH and TPC of cv KS 1, whereas TAC and RP showed a negative co-relation. A significant protective effect of cv KS 1 (100 [mu]g/mL) extract was also observed in erythrocytes reduced glutathione (GSH) and malondialdehyde (MDA) concentration after subjecting erythrocytes to oxidative stress by incubating them with tert-butyl hydroperoxide (t-BHP) and hydrogen peroxide (H2O2). Our observations suggest that cv KS 1 has better antioxidant activity compared to cv gulabi of vetiver and may, in part, explain the use of spent/waste part of vetiver root as an economically viable source of natural antioxidant against complications arising from oxidative stress.
Suppression of TNF-α induced NFκB activity by gallic acid and its semi-synthetic alkyl-gallates: Possible role in cancer chemoprevention
Authors: Bolzani Vanderlan , Soares Christiane , Pezzuto John , Luqman Suaib , Morais Mauro , Kondratyuk Tamara , Petronio Maicon , Regasini Luis , Silva Dulce
Published: February 2012

NFκB, a transcription factor, regulates the expression of a number of genes involved in carcinogenesis. Thus, agents that can suppress NFκB activation have the potential to suppress carcinogenesis. In the present investigation, gallic acid was isolated from Alchornea glandulosa (Euphorbiaceae) and eight semi-synthetic alkyl gallates were prepared from the reaction of the corresponding alcohols with gallic acid at 80oC for 48 h in good yields (70-97%). All the compounds were evaluated against TNF-α-induced NFκB activation with stable transfected 293/NFκB-Luc human embryonic kidney cells. Treatment of cells with gallic acid and the gallate esters (20 µg/ml) significantly reduced TNF-α induced NFκB activation. With IC50 values in a range of 10 to 50 µM, gallic acid esters mediated inhibitory activity greater than that of gallic acid (IC50 76 µM). In addition to the inhibition of NFκB activation, gallic acid mediated a modest cytotoxic effect, but none of the gallate esters affected cell viability at the tested concentrations. Based on these encouraging intracellular responses, we suggest suppression of NFκB activation by gallate esters could play a chemopreventive role in carcinogenesis, and further investigations are warranted.
A new validated mathematical model of the Wnt signalling pathway predicts effective combinational therapy by sFRP and Dkk
Authors: Kogan Yuri , Halevi-Tobias Karin E. , Hochman Gili , Baczmanska Anna K. , Leyns Luc , Agur Zvia
Published: February 2012

The Wnt signalling pathway controls cell proliferation and differentiation, and its deregulation is implicated in different diseases including cancer. Learning how to manipulate this pathway could substantially contribute to the development of therapies. We developed a mathematical model describing the initial sequence of events in the Wnt pathway, from ligand binding to β-catenin accumulation, and the effects of inhibitors, such as sFRPs (secreted Frizzled-related proteins) and Dkk (Dickkopf). Model parameters were retrieved from experimental data reported previously. The model was retrospectively validated by accurately predicting the effects of Wnt3a and sFRP1 on β-catenin levels in two independent published experiments (R2 between 0.63 and 0.91). Prospective validation was obtained by testing the model's accuracy in predicting the effect of Dkk1 on Wnt-induced β-catenin accumulation (R2≈0.94). Model simulations under different combinations of sFRP1 and Dkk1 predicted a clear synergistic effect of these two inhibitors on β-catenin accumulation, which may point towards a new treatment avenue. Our model allows precise calculation of the effect of inhibitors applied alone or in combination, and provides a flexible framework for identifying potential targets for intervention in the Wnt signalling pathway.
Machen Studien gesund? – So hilft Forschung den Patienten
Authors: Supp G.
Published: February 2012

TESTS IN DER PRAXIS: Einleuchtende Theorien und Erkenntnisse „aus dem Labor“
müssen sich bewähren. Kurzsichtige Konsequenzen, die manche Kliniker bisweilen aus der
aktuellen Studienlage ziehen, helfen im therapeutischen Alltag nicht weiter. Andere fragen
sich: Kann ich die Erkenntnisse aus klinischen Studien auf mein klinisches Umfeld
übertragen? Wie gehe ich mit widersprüchlichen Erscheinungen um? Als der Autor vor Jahren
einem Patienten von einer wissenschaftlichen Konferenz und den interessanten
Forschungsergebnissen berichtete, fragte der Patient ihn frei heraus: „Machen mich Deine
Studien gesund?“ Seine Antwort damals: „Die Chancen darauf steigen auf jeden Fall.“
Eigentlich hält er es aber mit Lukas Podolski: „Wichtig is’ auf’m Platz!“
Profi-Tipp
Authors: Erhard M.
Published: February 2012

MYOFASZIALES TAPING: Faszien sind nicht nur passive Hüllen, sondern auch aktive
Kraftüberträger. Werden sie kontrakt, können sie zu Schmerzen und Funktionseinschränkungen
führen. Myofasziales Taping kann die Faszienspannung regulieren und die Beschwerden des
Patienten schnell und deutlich verbessern. Durch mehrere Anlagen auch langfristig.
Palliative care case conferencing involving general practice: an argument for a facilitated standard process
Authors: Davison Graydon , Shelby-James Tania M.
Published: February 2012

Objective. To discuss the results of a qualitative analysis of the group dynamics of General Practitioner (GP)-led case conferences for palliative care patients, where the GP becomes the care coordinator. Two outcomes are sought: (1) raise the understanding of this type of case conferencing for palliative care patients; and (2) recommend improvements to this process that will positively affect its efficacy. Methods. Original data is the qualitative component of quantitative and qualitative study of 17 GP-led case conferences for palliative care patients. Data were analysed using Carney’s Ladder of Analytical Abstraction. Results. Analysis produced four persistent themes: ambiguity of purpose; ambiguity of role; lack of information; and involvement of multiple interconnected and dynamic groups. These themes are a natural result of the case conferencing process that occurred during the study. Conclusion. Case conferences were inherently uncertain and complex. Complexity results from the range of people and groups interacting with the patient before the case conference who do not attend the conference. Uncertainty results from a lack of direction, leadership and agreed outcomes against which the conference can be structured and measured. A standard process facilitated by someone other than the GP and containing necessary information would offer a better chance of optimising this process. What is known about the topic? Little is known of the group dynamics that occur during these case conferences. What does this paper add? This paper adds a first assessment of the group dynamics of the process and discloses issues that will need to be addressed if this type of case conferencing is to be optimised. What are the implications for practitioners? Understanding of fundamental issues with the process.