bluuebunny/crossref_metadata_2025_split huggingface dataset:
Energies of organic molecules and atoms in density functional theory
Authors: Csonka Gábor I. , Ruzsinszky Adrienn , Tao Jianmin , Perdew John P. 
Published: October 2004

AbstractIn the assessment of density functional approximations for the exchange‐correlation energy, great weight is usually given to the accuracy of molecular atomization energies, or the enthalpies of formation constructed from calculated atomization energies. Here we show that a recent nonempirical functional, the meta‐generalized gradient approximation of Tao, Perdew, Staroverov, and Scuseria, achieves remarkably accurate atomization energies even for the larger organic molecules of the G3‐3 test set. But we also present strong evidence that most of the error of previous nonempirical functionals resides in the energy of the free atom and so cancels out of typical reaction energies. Finally, we suggest that enthalpies of formation calculated without any reference to the free atoms would provide a fairer assessment of the performance of approximate density functionals. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
DFT study of polarizabilities and dipole moments of water clusters
Authors: Yang M. , Senet P. , Van Alsenoy C. 
Published: October 2004

AbstractDensity functional theory (DFT) calculations with different exchange‐correlation functionals, Becke's three‐parameter exchange functional and the gradient‐corrected functional of Lee, Yang, and Paar (B3LYP) and Becke's three‐parameter functional with Perdew–Wang correlational functional (B3PW91), are performed to study the dielectric properties of small and medium‐sized water clusters. For these H‐bonded systems, we optimize the geometries and compute the dipole moments and polarizabilities using a supermolecule approach. The corresponding properties of the individual water molecules in the clusters are extracted from the molecular properties using the Hirshfeld expansion of the electronic density. Calculations at Hartree–Fock and second‐order Møller–Plesset (MP2) levels are also presented for a comparison with the DFT results. The dependence of the dielectric properties on the cluster structure and size is given for both clusters and individual molecules and is compared with the available experimental data. The intermolecular interactions and their influences on the dielectric properties are discussed. The current results could serve to improve existing polarizable force fields for water. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Photoelectron resonance capture ionization mass spectrometry: a soft ionization source for mass spectrometry of particle‐phase organic compounds
Authors: LaFranchi Brian W. , Zahardis James , Petrucci Giuseppe A. 
Published: October 2004

AbstractPhotoelectron resonance capture ionization (PERCI) is a soft and sensitive ionization method, based on the attachment of low‐energy (<1 eV) photoelectrons to organic analyte molecules. PERCI has been developed in our laboratory for the real‐time analysis of organic particles by mass spectrometry, and is employed here to monitor the heterogeneous reaction of ozone with oleic acid. Simplified identification of the reaction products is possible as a result of the soft nature of PERCI, giving predominantly the [MH]− ions. The major particle‐phase products are identified as: 1‐nonanal, nonanoic acid, 9‐oxononanoic acid, and azelaic acid, consistent with proposed mechanisms. New insight into this well‐studied heterogeneous reaction is gained as additional minor particle‐phase products, consistent with the Criegee mechanism, are readily detected. Copyright © 2004 John Wiley & Sons, Ltd.
Tissue and fixative dependent shifts of δ13C and δ15N in preserved ecological material
Authors: Sweeting C. J. , Polunin N. V. C. , Jennings S. 
Published: October 2004

AbstractCarbon and nitrogen stable isotope analyses are routinely used to investigate aquatic food webs, and have potential application in retrospective investigations using archived materials. However, such analyses assume that storage does not alter isotopic signatures of materials preserved, or that changes in isotopic composition during storage are predictable. Here we examine preservation shifts on cod (Gadus morhua) muscle, roe and liver tissue over 21 months following preservation in 80% ethanol, in 4% formaldehyde, and by freezing. Preservation shifts were not consistent among tissues. High protein tissues exhibited greater δ15N shifts than low protein tissues in 4% formaldehyde, while greater δ13C shifts occurred in relatively higher fat tissues when preserved in alcohol. Freezing did not change isotopic signatures. Responses of δ15N and δ13C are explained by differences in the preservative's isotopic signature and the reaction properties and biochemical composition of the tissues preserved. The results clarify some of the processes that lead to isotopic change during preservation. Copyright © 2004 John Wiley & Sons, Ltd.
TAPping into argumentation: Developments in the application of Toulmin's Argument Pattern for studying science discourse
Authors: Erduran Sibel , Simon Shirley , Osborne Jonathan 
Published: October 2004

AbstractThis paper reports some methodological approaches to the analysis of argumentation discourse developed as part of the two‐and‐a‐half year project titled “Enhancing the Quality of Argument in School Scienc'' supported by the Economic and Social Research Council in the United Kingdom. In this project researchers collaborated with middle‐school science teachers to develop models of instructional activities in an effort to make argumentation a component of instruction. We begin the paper with a brief theoretical justification for why we consider argumentation to be of significance to science education. We then contextualize the use of Toulmin's Argument Pattern in the study of argumentation discourse and provide a justification for the methodological outcomes our approach generates. We illustrate how our work refines and develops research methodologies in argumentation analysis. In particular, we present two methodological approaches to the analysis of argumentation resulting in whole‐class as well as small‐group student discussions. For each approach, we illustrate our coding scheme and some results as well as how our methodological approach has enabled our inquiry into the quality of argumentation in the classroom. We conclude with some implications for future research in argumentation in science education. © 2004 Wiley Periodicals, Inc. Sci Ed 88:915–933, 2004
Analysis and improvement of HITS algorithm for detecting Web communities
Authors: Nomura Saeko , Oyama Satoshi , Hayamizu Tetsuo , Ishida Toru 
Published: October 2004

AbstractThis paper discusses Kleinberg's HITS algorithm (hyperlink‐induced topic search) that extracts the Web community by Web inherent hyperlink analysis. The problems of the algorithm are analyzed and an improvement is proposed. For this purpose, a tool (Link Viewer) that visualizes the operation process of HITS algorithm was developed. The analysis revealed the following problem of the HITS algorithm: when there exists a page in the base set which is not related to the original topic at all and has a dense link structure, it is impossible to extract the Web community (authority and hub) matched to the original topic (topic drift problem). The authors focused only on the link analysis, and proposed the following modifications: (1) a technique in the eigenvalue calculation to consider the projection on the root subspace; (2) a technique for iterative calculation by extracting only the page from the base set which has link relations to multiple pages in the root set. A technique combining (1) and (2) is also considered. As a result, the topic drift problem is avoided for any topic with a relatively small amount of computation, and the HITS algorithm is improved by using the link information. © 2004 Wiley Periodicals, Inc. Syst Comp Jpn, 35(13): 32–42, 2004; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/scj.10425
A test circuit for pin shorts generating oscillation in CMOS logic circuits
Authors: Ichimiya Masahiro , Hashizume Masaki , Yotsuyanagi Hiroyuki , Tamesada Takeomi 
Published: October 2004

AbstractWhen a CMOS logic IC is soldered on a printed circuit board, a pin short may occur. When the fault is excited, logical oscillation may be generated at the location where the fault occurs. In this paper, the authors propose a test method based on supply current of a logic circuit and a test circuit to detect a fault in the logic circuit that generates logical oscillation. They show by some experiments that a fault that generates oscillation when the fault is excited will be detected with the test circuit. © 2004 Wiley Periodicals, Inc. Syst Comp Jpn, 35(13): 10–20, 2004; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/scj.10604
Lean product development flow
Authors: Oppenheim Bohdan W. 
Published: October 2004

AbstractA general holistic framework, also called a process—named “Lean Product Development Flow (LPDF)”—for organizing the engineering work of Product Development (PD), has been proposed as a contribution to the emerging field of Lean Systems Engineering. The framework is based on Lean Principles, with emphasis on PD value‐pulling workflow pulsed by takt periods. The value is defined as (1) mission assurance/product quality, (the traditional goals of Systems Engineering) and (2) reduced program cost and schedule achieved by a radical reduction of waste. LPDF is recommended for smaller design programs based on a high degree of legacy knowledge, with technologies mature enough so that the program feasibility is not in question. LPDF may involve limited‐scope research, provided that it can be identified early in the program, and carried out separate from the main workflow. The paper is focused on aerospace and defense programs, which are presently burdened with as much as 60–90% of waste, but the process is also applicable to commercial programs. LPDF can be applied to the entire PD, to one or more milestones, and to a multilevel program. LPDF requires both detailed preparations and disciplined execution. The preparations include detailed Value Stream Mapping, separation of research from the main workflow, parsing of the Value Stream map into Takt Periods, architecting the LPDF team using dynamic allocation of resources, and team training. LPDF execution is organized as a flow through a series of short and equal work Takt Periods, each followed by an Integrative Event for structured, comprehensive coordination. Strategic and flexible tactical mitigations of uncertainties must be applied during the flow. LPDF also requires excellent leadership of a Chief Engineer, modeled after Toyota and Honda, who is a dedicated program “owner,” an expert systems designer, a strong leader focused on the program and product integrity, and skilled in consensus‐building. The Chief Engineer is responsible for the entire program, with Assistant Chiefs assisting in selected technical areas, and a Project Manager assisting with program administration. An industrial pilot program is currently being undertaken to validate the method. © 2004 Wiley Periodicals, Inc. Syst Eng 7: 352–376, 2004
Audit on nuchal translucency thickness measurements in Flanders, Belgium: a plea for methodological standardization
Authors: Gyselaers W. J. A. , Vereecken A. J. , Van Herck E. J. H. , Straetmans D. P. L. , de Jonge E. T. M. , Ombelet W. U. A. M. , Nijhuis J. G. 
Published: October 2004

AbstractObjectivesTo audit nuchal translucency thickness (NT) measurements for fetal aneuploidy screening in Flanders, and to estimate the impact of small variations in NT measurement on the screening result of two first‐trimester screening algorithms: maternal age + NT (Algorithm A), and maternal age + NT + pregnancy associated plasma protein‐A + free β‐human chorionic gonadotropin (Algorithm B).MethodsWe used the database of first‐trimester combined screening, as collected by the General Medical Laboratory AML in Antwerp, Belgium, between 1 January 2001 and 1 April 2004. Audit was performed by establishing a delta‐NT distribution curve for one trainee of The Fetal Medicine Foundation (FMF) and for a group of 263 other sonographers, in comparison with the FMF reference values. Risks for fetal aneuploidy were calculated at a cut‐off value of 1 : 300 for Algorithm A and 1 : 150 for Algorithm B. These risks were recalculated in both algorithms after a modeled increase of all NT values by 0.1 or 0.2 mm.ResultsIn a total of 592 measurements performed by the FMF trainee, the 5th, 50th and 95th percentiles of delta‐NT measurements were at −0.41, +0.03 and +0.68 mm, respectively. These values were close to the FMF reference values. The screen‐positive rate for this set of data was 4.4% (26/592) in both algorithms. For the 12 555 measurements of the 263 other sonographers, the 5th, 50th and 95th percentiles of delta‐NT were at −0.81, −0.14 and +0.73 mm, respectively, which clearly indicates underestimation of NT in the lower range. In this set of data the screen‐positive rate was 3.5% for both algorithms (439/12 555 for Algorithm A and 436/12 555 for Algorithm B). Also in this group, 5% (59/1186) of negative screening results at maternal age ≥ 35 years in Algorithm A became positive after a modeled 0.1‐mm increase in NT, whereas this was only in 1.2% (134/11 369) of tests at maternal age < 35 years (P < 0.0001). The overall increase of screen‐positive rate in Algorithm A after an NT modification of +0.1 mm was 1.2% (152/12 555), significantly more than in Algorithm B (86/12 555; 0.7%) (P < 0.0001).ConclusionIn Flanders, there is a systematic underestimation of NT in comparison with the FMF reference range. Attempts to change these measurements according to the FMF criteria are crucial. This will mainly influence the screening results of women at advanced maternal age and of NT‐based algorithms without the use of other parameters. Copyright © 2004 ISUOG. Published by John Wiley & Sons, Ltd.
Nitric oxide‐dependent β2‐adrenergic dilatation of rat aorta is mediated through activation of both protein kinase A and Akt
Authors: Ferro Albert , Coash Marcy , Yamamoto Takahiro , Rob Jubli , Ji Yong , Queen Lindsay 
Published: October 2004

Vasorelaxation to β2‐adrenoceptor stimulation occurs through both endothelium‐dependent and endothelium‐independent mechanisms, and the former is mediated through Ca2+‐independent activation of endothelial‐type nitric oxide synthase (NOS‐3). Since Ca2+‐independent NOS‐3 activation may occur through its serine phosphorylation via protein kinase A (PKA) or Akt, we determined the PKA and Akt dependency of β2‐adrenergic relaxation of rat aorta.
Rat aortic rings were pre‐incubated with the PKA inhibitor H‐89 (10−7 M), the phosphatidylinositol 3‐kinase (PI3K) inhibitor wortmannin (5 × 10−7 M), Akt inhibitor (10−5 M), or vehicle, in the absence or presence of the NOS inhibitor NG‐nitro‐L‐arginine methyl ester (L‐NAME, 10−4 M). Rings were then contracted with phenylephrine (10−7 M), and concentration–relaxation responses determined to the β2‐adrenoceptor agonist albuterol.
Rings exhibited a concentration‐dependent relaxation to albuterol: pEC50 6.9±0.2, Emax 88.2±4.0%. L‐NAME attenuated Emax to 60.2±3.5% (P<0.001).
In the presence of L‐NAME, wortmannin or Akt inhibitor did not influence albuterol responses, whereas H‐89 reduced Emax further, to 27.5±2.2% (P<0.001).
In the absence of L‐NAME, Emax to albuterol was reduced by H‐89, wortmannin or Akt inhibitor, to 56.2±2.2, 56.0±1.6 and 55.4±1.8%, respectively (P<0.001 for each); the combinations H‐89 plus wortmannin or H‐89 plus Akt inhibitor reduced Emax further still.
Western blotting of NOS‐3 immunoprecipitates from rat aortas confirmed that albuterol increased serine phosphorylation of NOS‐3, and this increase was attenuated by H‐89 or Akt inhibitor.
Our results indicate that β2‐adrenoceptor stimulation relaxes rat aorta through both NO‐dependent and independent mechanisms. The latter is predominantly PKA‐mediated, whereas the former occurs through both PKA and PI3K/Akt activation.

British Journal of Pharmacology (2004) 143, 397–403. doi:10.1038/sj.bjp.0705933
Characterization of the human HCN1 channel and its inhibition by capsazepine
Authors: Gill Catherine H , Randall Andrew , Bates Stewart A , Hill Kerstin , Owen Davina , Larkman Phil M , Cairns William , Yusaf Shahnaz P , Murdock Paul R , Strijbos Paul J L M , Powell Andrew J , Benham Christopher D , Davies Ceri H 
Published: October 2004

The human hyperpolarization‐activated cyclic nucleotide‐gated 1 (hHCN1) subunit was heterologously expressed in mammalian cell lines (CV‐1 and CHO) and its properties investigated using whole‐cell patch‐clamp recordings. Activation of this recombinant channel, by membrane hyperpolarization, generated a slowly activating, noninactivating inward current.
The pharmacological properties of hHCN1‐mediated currents resembled those of native hyperpolarization‐activated currents (Ih), that is, blockade by Cs+ (99% at 5 mM), ZD 7288 (98% at 100 μM) and zatebradine (92% at 10 μM). Inhibition of the hHCN1‐mediated current by ZD 7288 was apparently independent of prior channel activation (i.e. non‐use‐dependent), whereas that induced by zatebradine was use‐dependent.
The VR1 receptor antagonist capsazepine inhibited hHCN1‐mediated currents in a concentration‐dependent (IC50=8 μM), reversible and apparently non‐use‐dependent manner.
This inhibitory effect of capsazepine was voltage‐independent and associated with a leftward shift in the hHCN1 activation curve as well as a dramatic slowing of the kinetics of current activation.
Elevation of intracellular cAMP or extracellular K+ significantly enhanced aspects of hHCN1 currents. However, these manipulations did not significantly affect the capsazepine‐induced inhibition of hHCN1.
The development of structural analogues of capsazepine may yield compounds that could selectively inhibit HCN channels and prove useful for the treatment of neurological disorders where a role for HCN channels has been described.

British Journal of Pharmacology (2004) 143, 411–421. doi:10.1038/sj.bjp.0705945
New insights into the human 5‐HT4 receptor binding site: exploration of a hydrophobic pocket
Authors: Rivail Lucie , Giner Mireille , Gastineau Monique , Berthouze Magali , Soulier Jean‐Louis , Fischmeister Rodolphe , Lezoualc'h Frank , Maigret Bernard , Sicsic Sames , Berque‐Bestel Isabelle 
Published: October 2004

A body of evidences suggests that a hydrophobic pocket of the human 5‐HT4 receptor contributes to the high affinity of some bulky 5‐HT4 ligands. A thorough study of this pocket was performed using mutagenesis and molecular modeling.
Ligand binding or competition studies with selected bulky ligands (RS39604, RS100235, [3H]GR113808 and ML11411) and small ligands (5‐HT and ML10375) were carried out on wild‐type and mutant receptors (W7.40A/F, Y7.43F, R3.28L) transiently transfected in COS‐7 cells. The functional activity of the mutated receptors was evaluated by measuring the ability of 5‐HT to stimulate adenylyl cyclase.
For W7.40F mutation, no changes in the affinity of studied ligands and in the functional activity of the mutant receptor were observed, in contrary to W7.40A mutation, which abolished both binding of ligands and 5‐HT‐induced cAMP production.
Mutation R3.28L revealed a totally silent receptor with a basal level of cAMP production similar to the mock control despite its ability to product cAMP in the presence of 5‐HT. Moreover, a one order loss of affinity of RS39604 and a 45‐fold increase of ML11411 affinity were observed.
Mutation Y7.43F modified the affinity of GR113808, which displays a 13‐fold lower affinity for the mutant than for the wild‐type receptor.
In conclusion, in the hydrophobic pocket, two polar amino acids are able to interact through hydrogen bonds with bulky ligands depending on their chemical properties. Moreover, these experimental data may validate the proposed new three‐dimensional model of the human 5‐HT4 receptor.

British Journal of Pharmacology (2004) 143, 361–370. doi:10.1038/sj.bjp.0705950
Participation of CYP2A in Cocaine‐Induced Hepatotoxicity in Female Mice
Authors: Aoki Kimiko , Takimoto Masafumi , Ota Hidekazu , Yoshida Takemi 
Published: October 2004

Abstract:Female ICR mice were treated with cocaine either alone or in combination with one of several cytochrome P450 (CYP) inducers, i.e. phenobarbital, β‐ionone, dexamethasone and β‐naphthoflavone. Cocaine‐induced hepatotoxicity was first observed by pretreatment with phenobarbital, β‐ionone or dexamethasone in accordance with significant elevation of cocaine N‐demethylation, the first step of cocaine bioactivation. The hepatic lesions occured in the periportal region (zone 1) by phenobarbital and β‐ionone and in the perivenular region (zone 3) by dexamethasone. The activities of the enzyme specific for CYP isozyme were determined to elucidate the effects of pretreatment with CYP inducers. β‐Naphthoflavone induced CYP1A and 2B but had no effects on hepatotoxicity by cocaine. On the other hand, β‐ionone enhanced hepatotoxicity without induction of CYP3A. Activities of cocaine N‐demethylase correlated well with CYP2A (r=0.83) and CYP2B (r=0.81). Cocaine N‐demethylation was inhibited particularly by addition of the CYP2A specific inhibitor, 8‐methoxypsoralen. Moreover, pretreatment with 8‐methoxypsoralen produced a marked inhibition of the hepatotoxicity induced by cocaine in phenobarbital‐treated mice. These results suggest that cocaine‐induced hepatotoxicity in female mice was mediated in part by CYP2A, participating in cocaine N‐demethylation.
Age‐Related Differences on Aluminium Mobilization by Chelating Agents in Aluminium‐Loaded Uraemic Rats
Authors: Esparza Jose L. , Gómez Mercedes , Domingo Jose L. , Del Castillo Daniel , Hernández Mercedes 
Published: October 2004

Abstract:The efficacy of deferoxamine, deferiprone, and a combination of these chelating agents in the mobilization and promotion of aluminium (Al) excretion was compared in two age groups of uraemic rats which had previously received Al nitrate nonahydrate intraperitoneally in a daily dose of 45 mg/kg for 5 weeks. At the end of the period of Al exposure, Al‐loaded rats of each age (young and adult) group were given one of the following treatments for 5 days: 0.90 mmol/kg/day of deferoxamine (subcutaneously), 0.90 mmol/kg/day of deferiprone (orally), and 0.45 mmol/kg/day of deferoxamine (subcutaneously) plus 0.45 mmol/kg/day of deferiprone (orally). Control rats were given 0.9% saline (subcutaneously) and deionized water (orally). Total urines were collected 24 hr after each chelator administration. Although young rats treated with deferoxamine, deferiprone, or deferoxamine plus deferiprone showed significant increases in the total amount of Al excreted into urine during 5 consecutive days, the effect of combined administration of deferoxamine and deferiprone was lower than that caused by deferoxamine or deferiprone only. On the other hand, after administration of deferoxamine and deferiprone, a significant reduction of Al was noted only in the liver of young rats, while no significant effects of the chelators were seen in any of the examined tissues of adult animals. The results of the current study show that a combined therapy with deferoxamine and deferiprone (at half‐doses of each drug) can also be effective in mobilizing Al from the body of Al‐loaded uraemic rats.