bluuebunny/crossref_metadata_2025_split huggingface dataset:
Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation
Authors: Li Hui , Jensen Jan H. 
Published: June 2004

AbstractNew equations are derived and implemented for efficient and accurate computation of solvation energy derivatives for the conductor‐like polarizable continuum model (C‐PCM) and the isotropic integral equation formalism polarizable continuum model (IEF‐PCM). Two new molecular surface tessellation procedures GEPOL‐RT and GEPOL‐AS that generate near continuous potential energy surfaces are proposed for PCM geometry optimization. The combined use of these new techniques leads to efficient and convergent geometry optimizations with the PCMs. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1449–1462, 2004
Accurate description of van der Waals complexes by density functional theory including empirical corrections
Authors: Grimme Stefan 
Published: June 2004

AbstractAn empirical method to account for van der Waals interactions in practical calculations with the density functional theory (termed DFT‐D) is tested for a wide variety of molecular complexes. As in previous schemes, the dispersive energy is described by damped interatomic potentials of the form C6R−6. The use of pure, gradient‐corrected density functionals (BLYP and PBE), together with the resolution‐of‐the‐identity (RI) approximation for the Coulomb operator, allows very efficient computations for large systems. Opposed to previous work, extended AO basis sets of polarized TZV or QZV quality are employed, which reduces the basis set superposition error to a negligible extend. By using a global scaling factor for the atomic C6 coefficients, the functional dependence of the results could be strongly reduced. The “double counting” of correlation effects for strongly bound complexes is found to be insignificant if steep damping functions are employed. The method is applied to a total of 29 complexes of atoms and small molecules (Ne, CH4, NH3, H2O, CH3F, N2, F2, formic acid, ethene, and ethine) with each other and with benzene, to benzene, naphthalene, pyrene, and coronene dimers, the naphthalene trimer, coronene · H2O and four H‐bonded and stacked DNA base pairs (AT and GC). In almost all cases, very good agreement with reliable theoretical or experimental results for binding energies and intermolecular distances is obtained. For stacked aromatic systems and the important base pairs, the DFT‐D‐BLYP model seems to be even superior to standard MP2 treatments that systematically overbind. The good results obtained suggest the approach as a practical tool to describe the properties of many important van der Waals systems in chemistry. Furthermore, the DFT‐D data may either be used to calibrate much simpler (e.g., force‐field) potentials or the optimized structures can be used as input for more accurate ab initio calculations of the interaction energies. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1463–1473, 2004
Optimised synthesis of the 15N‐labelled insecticide phosmet (1)
Authors: Sinderhauf Katrin , Schwack Wolfgang 
Published: June 2004

AbstractA simple strategy for the small‐scale synthesis of the 15N‐labelled insecticide phosmet has been developed, starting from 15N‐phthalimide‐K. Copyright © 2004 John Wiley & Sons, Ltd.
The use of a non‐equilibrated solid phase microextraction method to quantitatively determine the off‐notes in mint and other essential oils
Authors: Coleman WM , Lawrence BM , Craven SH 
Published: June 2004

AbstractThe undesirable top notes or off‐notes found in mint, clary sage, and cedarwood oils could be quantitatively determined using a non‐equilibrated solid phase microextraction/gas chromatography/selected ion monitoring/mass spectrometry (SPME/GC/SIM‐MS) technique. Using the low threshold components, dimethyl sulfide, 2‐methylpropanal, 2‐methylbutanal, and 3‐methylbutanal, which are associated with the off‐notes of these oils, their levels could be reproducibly quantitatively determined. The highest level of off‐notes was found in a sample of Scotch spearmint oil where the levels of the four constituents were, dimethyl sulfide (238 µg g−1), 2‐methylpropanal (286 µg g−1), 2‐methylbutanal (1048 µg g−1) and 3‐methylbutanal (1489 µg g−1). These quantitative results in combination with sensory evaluations could provide for a powerful overall assessment of essential oil quality. Copyright © 2004 Society of Chemical Industry
Rice kernel phenolic content and its relationship with antiradical efficiency
Authors: Goffman FD , Bergman CJ 
Published: June 2004

AbstractPlant phenolics exert beneficial effects on human health and may also prevent oxidative deterioration of food. Two field experiments were carried out for characterising phenolics in rice. The first assay was conducted in 1999 and 2000 in Beaumont, TX and included five light‐brown, two purple and 10 red pericarp coloured cultivars. ‘Bran colour’ was highly statistically significant for both bran phenolic concentration and antiradical efficiency (p < 0.001). ‘Year’ and its interaction with bran colour were not significant for the analysed traits, suggesting that seasonal differences and their interactions may not affect phenolic content or antiradical efficiency. The accessions ranged from 3.1 to 45.4 mg gallic acid equivalents (GAE) g−1 bran and from 10.0 to 345.3 µM trolox equivalents (TE) g−1 bran for total phenolic content and antiradical efficiency respectively. The light‐brown bran genotypes exhibited the lowest values for phenolic content and antiradical efficiency, whereas red bran ones displayed ca 10 times higher total phenolic content and more than 50 times higher tannin content than light‐brown ones. The two purple lines showed either low or high values for the studied traits. Antiradical efficiency of rice bran extracts was highly positively correlated with total phenolic content (r = 0.99***), suggesting that phenolics are the main compounds responsible for the free radical‐scavenging activity in rice bran extracts. In the second field experiment (Stuttgart, AR, 2001 and Beaumont, TX, 2000), 133 coloured rice cultivars were analysed for total phenolic content in whole grain. The accessions showed a large variation for total phenolics, ranging from 0.69 to 2.74 mg GAE g−1 grain. The data confirmed previous results suggesting bran colour as the main factor affecting phenolic concentration in rice kernel and seasonal effects and their interactions as not significant. The results also confirm that within red and purple bran groups can be found the highest phenolic concentrations in rice kernel. Published in 2004 for SCI by John Wiley & Sons, Ltd.
Insular dopamine D2 receptors and novelty seeking personality in Parkinson's disease
Authors: Kaasinen Valtteri , Aalto Sargo , Någren Kjell , Rinne Juha O. 
Published: June 2004

AbstractNovelty seeking is a temperament trait characterized by impulsiveness and exploratory behavior. Dopamine has been suggested to be the primary neurotransmitter modulator of novelty seeking, and in young healthy subjects, a correlation between increased novelty seeking and decreased insular cortical dopamine D2 receptor availability has been reported. The proposed link between dopamine deficiency and reduction in novelty seeking in Parkinson's disease is controversial. The present study examined whether a link between insular D2 receptor availability and novelty seeking can be replicated in Parkinson's disease patients. [11C]FLB 457 positron emission tomography imaging was carried out in 28 patients with Parkinson's disease, and the data were analyzed using voxel‐based statistical analysis. The results demonstrated a negative correlation between the novelty seeking score and the dopamine D2 availability bilaterally in the insular cortex (corrected P = 0.001; r = −0.74 [right hemisphere]; r = −0.66 [left hemisphere]). The results provide further support for a relationship between novelty seeking and insular D2 receptors. They indicate that the association is cross‐cultural, independent of age, and unaffected by dopaminergic degeneration. © 2004 Movement Disorder Society
Clinical features of adult GM1 gangliosidosis: Report of three Indian patients and review of 40 cases
Authors: Muthane Uday , Chickabasaviah Yasha , Kaneski Chris , Shankar Susurla K. , Narayanappa Gayathri , Christopher Rita , Govindappa Srikanth Subbamma 
Published: June 2004

AbstractDeficiency of enzyme acid β‐galactosidase causes GM1 gangliosidosis. Patients with adult GM1 gangliosidosis typically present with generalized dystonia. We describe clinical, bone marrow, and radiological features of adult GM1 gangliosidosis to help improve its recognition. We report 3 Indian patients and review of reports between 1981 and October 2002. The disease frequently is reported in the Japanese literature (75%). Patients are normal at birth and have normal early motor and mental development. Onset is within the first decade with abnormal gait, or worsening of speech is an initial symptom. Dystonia occurs in 97% of patients. Facial dystonia described as “facial grimacing” observed in ∼90% could be an important clinical clue. Dysarthria/anarthria (97%) is frequent, and eye movements are normal. Bone marrow examination may show Gaucher‐like foam cells (39%). Magnetic resonance imaging (MRI) frequently (90.9%) shows bilateral symmetrical putamenal hyperintensities on T2‐weighted and proton density images. Diagnosis is confirmed by demonstrating deficiency of β‐galactosidase. Adult (Type 3) GM1 Gangliosidosis commonly presents with generalized dystonia with prominent facial dystonia, severe speech disturbances, and normal eye movements. Bone marrow frequently shows Gaucher‐like foam cells. MRI shows typical lesions in the putamen. Deficiency of β‐galactosidase in fibroblasts confirms the diagnosis. © 2004 Movement Disorder Society
Amantadine for levodopa‐induced choreic dyskinesia in compound heterozygotes for GCH1 mutations
Authors: Furukawa Yoshiaki , Filiano James J. , Kish Stephen J. 
Published: June 2004

AbstractAmantadine suppressed severe levodopa‐induced choreic dyskinesia, which developed at initiation of levodopa therapy, in two siblings manifesting dystonia with motor delay phenotype of GTP cyclohydrolase I deficiency caused by compound heterozygous GCH1 mutations. Our finding suggests a beneficial effect of amantadine on this type of dyskinesia frequently observed in relatively severe dopamine‐deficient metabolic disorders. © 2004 Movement Disorder Society
Elevated concentration of cerebrospinal fluid tissue transglutaminase in Parkinson's disease indicating apoptosis
Authors: Vermes Istvan , Jansen Steur Ernst N.H. , Jirikowski Gustav F. , Haanen Clemens 
Published: June 2004

AbstractTissue transglutaminase (tTG) is activated during the apoptotic cell death cascade and plays a key role in the formation of apoptotic bodies. We found significant elevation of tTG concentration in the cerebrospinal fluid (CSF) of 54 patients with Parkinson's disease (PD) compared with that measured in 34 control subjects, thus showing increased neural cell apoptosis in patients with PD. © 2004 Movement Disorder Society
Global solvability for the Kirchhoff equations in exterior domains of dimension larger than three
Authors: Yamazaki Taeko 
Published: June 2004

AbstractWe consider the unique global solvability of initial (boundary) value problem for the Kirchhoff equations in exterior domains or in the whole Euclidean space for dimension larger than three. The following sufficient condition is known: initial data is sufficiently small in some weighted Sobolev spaces for the whole space case; the generalized Fourier transform of the initial data is sufficiently small in some weighted Sobolev spaces for the exterior domain case. The purpose of this paper is to give sufficient conditions on the usual Sobolev norm of the initial data, by showing that the global solvability for this equation follows from a time decay estimate of the solution of the linear wave equation. Copyright © 2004 John Wiley & Sons, Ltd.
Error estimates for mixed finite element approximations of the viscoelasticity wave equation
Authors: Gao Liping , Liang Dong , Zhang Bo 
Published: June 2004

AbstractThis paper studies mixed finite element approximations to the solution of the viscoelasticity wave equation. Two new transformations are introduced and a corresponding system of first‐order differential‐integral equations is derived. The semi‐discrete and full‐discrete mixed finite element methods are then proposed for the problem based on the Raviart–Thomas–Nedelec spaces. The optimal error estimates in L2‐norm are obtained for the semi‐discrete and full‐discrete mixed approximations of the general viscoelasticity wave equation. Copyright © 2004 John Wiley & Sons, Ltd.
A unified model incorporating yield, burn‐in, and reliability
Authors: Kim Kyungmee O. , Kuo Way 
Published: June 2004

AbstractThe correlated improvement in yield and reliability has been observed in the case studies on integrated circuits and electronic assemblies. This paper presents a model that incorporates yield and reliability with the addition of a burn‐in step to explain their correlated improvement. The proposed model includes as special cases several yield and reliability models that have been previously published and thus provides a unifying framework. The model is used to derive a condition for which yield functions can be multiplied to obtain the overall yield. Yield and reliability are compared as a function of operation time, and an analytical condition for burn‐in to be effective is also obtained. Finally, Poisson and negative binomial defects models are further considered to investigate how reliability is based on yield. © 2004 Wiley Periodicals, Inc. Naval Research Logistics, 2004.
Bivariate models from univariate life distributions: A characterization cum modeling approach
Authors: Roy Dilip 
Published: June 2004

AbstractBivariate life distribution models are of importance for studying interdependent components. We present a generic approach by introducing a new concept of characterized model in stead of a characterized distribution. It strikes a balance between characterization and modeling approaches to eliminate their individual limitations and incorporate their respective strengths. The proposed model, being a characterized one, admits many important properties irrespective of the choice of marginal distributions. The retention of univariate IFR, DFR, IFRA, DFRA, NBU, and NWU class properties in the bivariate setup has been ensured along with some results on series combinations and convolution. No other models, available in the literature, can ensure simultaneous retention of these fundamental and extremely important class properties. © 2004 Wiley Periodicals, Inc. Naval Research Logistics, 2004
QF‐PCR‐based prenatal detection of aneuploidy in a southeast Asian population
Authors: Quaife R. , Wong L. F. , Tan S. Y. , Chua W. Y. , Lim S. S. , Hammersley C. J. N. , Yeo H. L. 
Published: June 2004

AbstractObjectivesWe have investigated the efficacy of using quantitative fluorescent polymerase chain reaction (QF‐PCR) for the prenatal recognition of aneuploidy in chromosomes 13, 18, 21, X and Y. A total of 1115 samples, from mainly southeast Asian patients, were analysed and compared in a blind trial to the results previously obtained cytogenetically.MethodsA multiplex PCR involving 15 short tandem repeat (STR) sequences was used. The probability of two or more of these markers being informative was calculated, and this required the multiplex PCR to be modified.ResultsThe QF‐PCR and previous cytogenetic results concurred, except for two products of conception (POC). One of these may be a case of complete uniparental disomy that was not recognized cytogenetically. The other was tetraploid, and as such appeared normal using QF‐PCR. A mosaic trisomy 18 was correctly identified. The population sample was of a mainly Chinese, ethnic origin, and the allele frequency, size and heterozygosity appeared more restricted than the population groups analysed hitherto.ConclusionThe QF‐PCR methodology is an efficient cost‐effective method of screening for major chromosome aneuploidy, and, for certain referral categories, could be used alone. It also appears to be applicable to patients of different ethnic origins. Copyright © 2004 John Wiley & Sons, Ltd.
Prenatal diagnosis of de novo trisomy 1(q21‐qter)der(Y)t(Y;1) in a malformed live born
Authors: Fernández‐Novoa M. C. , Vargas M. T. , Granell M. R. , Carreto P. 
Published: June 2004

AbstractObjectivesTo present the prenatal diagnosis case of pure trisomy 1q21‐qter with translocation to chromosome Y in all cells analysed.CaseAmniocentesis for chromosomal analysis was performed at 15 gestational weeks because it showed a fetal nuchal thickness by ultrasound examination. GTG banding and FISH analysis were carried out.ResultsIn spite of the unfavourable fetal prognosis, the couple decided to continue the gestation. Ultrasonographic controls performed between the 20th and 34th weeks showed a male fetus with multiple abnormalities. The propositus was born at 35 weeks' gestation, surviving 40 min.ConclusionOur patient's clinical anomalies were compared with two cases of trisomy 1q in all cells and five mosaicisms with the object of defining this syndrome, which we consider important for future genetic counselling. Copyright © 2004 John Wiley & Sons, Ltd.
Prenatal diagnosis of slow‐rate ventricular tachycardia using fetal electrocardiography
Authors: Yumoto Yasuo , Satoh Shoji , Koga Tsuyoshi , Nagata Hideaki , Nagamatsu Rie , Nakano Hitoo 
Published: June 2004

AbstractObjectivesWe report a case in which fetal ventricular tachycardia (VT) could be diagnosed, in utero, using a transabdominal fetal electrocardiogram (fECG) with motion‐mode (M‐mode) echocardiography.MethodsThe fetus was referred at 32 weeks' gestation due to tricuspid atresia. The fetal cardiotocogram demonstrated paroxysmal tachycardia with a ventricular rate of 155 to 160 bpm within the confines of normal sinus rhythm.ResultsM‐mode echocardiography showed atrioventricular dissociation with a rather slow ventricular rate. To identify the level of the ectopic focus for tachyarrhythmias, we attempted to detect the electrical signals of the fetal heart and succeeded in recording the fECG. Morphological assessment of the fECG allowed for the extraction of both the normal QRS complex and apparently dissimilar ectopic QRS beat, which has a different polarity despite a relatively similar width.ConclusionConsequently, the case proved to have VT at a slow rate, probably originating from the focus near the atrioventricular junction inside the ventricle. Copyright © 2004 John Wiley & Sons, Ltd.
Adverse outcome of isolated fetal intra‐abdominal umbilical vein varix despite close monitoring
Authors: Valsky D. V. , Rosenak D. , Hochner‐Celnikier D. , Porat S. , Yagel S. 
Published: June 2004

AbstractBackground and ObjectivesFetal intra‐abdominal umbilical vein (FIUV) varix—a focal dilatation of the umbilical vein—is an uncommon entity. Outcome varies from spontaneous resolution to fetal death. We describe here the experience of our center with this perplexing entity.MethodsCase series review of seven cases of isolated FIUV treated in a tertiary care center from 2000 to 2003.ResultsWe describe seven cases of isolated FIUV varix with varying natural history, follow‐up strategies, and fetal outcome. In one of the cases, intrauterine fetal demise occurred despite close follow‐up.ConclusionsWe suggest that the course of FIUV is unpredictable, with a high fetal mortality rate. Close fetal monitoring with early delivery at 34 weeks' gestation should be advocated. Copyright © 2004 John Wiley & Sons, Ltd.
Prenatal diagnosis of Ullrich congenital muscular dystrophy using haplotype analysis and collagen VI immunocytochemistry
Authors: Brockington Martin , Brown Susan C. , Lampe Anne , Yuva Yeliz , Feng Lucy , Jimenez‐Mallebrera Cecilia , Sewry Caroline A. , Flanigan Kevin M. , Bushby Kate , Muntoni Francesco 
Published: June 2004

AbstractObjectivesUllrich congenital muscular dystrophy (UCMD) is a recessively inherited condition characterised by proximal joint contractures, marked distal joint hyperextensibility, rigidity of the spine and early respiratory failure. Recently, mutations in the genes encoding the subunits of collagen VI have been identified in this disease. We undertook two prenatal diagnoses for UCMD in a consanguineous family where the disease was consistent with linkage to the COL6A3 locus and immunolabelling of collagen VI in the proband's skeletal muscle was severely reduced.MethodsBoth haplotype analysis and collagen VI immunolabelling were used to determine the status of the fetuses.ResultsHaplotype analysis of DNA extracted from chorionic villus samples (CVS) from the initial at‐risk pregnancy with markers encompassing COL6A3 demonstrated that this fetus had inherited the same haplotypes as the affected child, and immunolabelling of the at‐risk CVS demonstrated the virtual absence of collagen VI. A second latter fetus inherited neither of the at‐risk haplotypes and collagen VI expression in the CVS was normal. During the second pregnancy, a homozygous G > A change in the last nucleotide of exon 27 of COL6A3 was identified in the proband, substantiating the results obtained from haplotype analysis and collagen VI immunolabelling.ConclusionThese findings demonstrate that haplotype analysis in combination with immunocytochemistry is a rapid and reliable method for prenatal diagnosis of UCMD, provided the family is genetically informative and reduced collagen VI expression in the proband has been demonstrated. Copyright © 2004 John Wiley & Sons, Ltd.
Maternal serum levels of placental proteins after in vitro fertilisation and their implications for prenatal screening
Authors: Bersinger N. A. , Wunder D. , Vanderlick F. , Chanson A. , Pescia G. , Janecek P. , Boillat E. , Birkhäuser M. H. 
Published: June 2004

AbstractObjectivesTo determine whether the serum levels of pregnancy‐associated plasma protein A (PAPP‐A), pregnancy‐specific β1‐glycoprotein (SP1), placental lactogen (hPL) and human chorionic gonadotrophin (hCG) are different in pregnancies obtained after in vitro fertilisation (IVF) and embryo transfer (ET) in comparison to spontaneous pregnancies. Assessment of the need to establish normal medians for biochemical trisomy screening in IVF pregnancies.MethodsThe population comprised 96 IVF‐ET pregnancies, of which 79 came from fresh gonadotrophin‐stimulated cycles and 17 from embryo transfers without gonadotrophin stimulation (natural cycle IVF, frozen embryo transfers), and 156 spontaneous pregnancies. A single blood sample was obtained between 7 + 0 and 16 + 3 weeks. PAPP‐A, SP1, hPL and hCG were quantified and the levels compared between gonadotrophin‐stimulated IVF, steroid‐only‐ or non‐stimulated IVF, and controls with respect to gestational age using non‐parametric statistical analysis.ResultsPAPP‐A and hPL levels were reduced after stimulated IVF in early gestation (before 10 pregnancy weeks); SP1 followed the same trend without reaching statistical significance. hCG tended to be increased after IVF treatment including non‐gonadotrophin‐stimulation cycles, and also beyond 10 pregnancy weeks.ConclusionReduced PAPP‐A with increased hCG yields an increased risk in screening for foetal trisomy 21. We confirm recently published observations but do not recommend the establishment of normal medians for IVF pregnancies since the extent of the deviations is varying according to the different stimulation protocols and dosages of gonadotrophins used. Copyright © 2004 John Wiley & Sons, Ltd.