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Selected AbstractsEffect of comorbidity on urinary neopterin in patients with breast carcinomaEUROPEAN JOURNAL OF CANCER CARE, Issue 3 2010K. MELICHAROVÁ md K. MELICHAROVÁ, H. KALÁBOVÁ, L. KR,MOVÁ, L. URBÁNEK, D. SOLICHOVÁ, B. MELICHAR (2010) European Journal of Cancer Care19, 340,345 Effect of comorbidity on urinary neopterin in patients with breast carcinoma Urinary neopterin is increased in less than 20% of patients with breast carcinoma. Moderately increased neopterin concentrations are also known to accompany comorbid conditions commonly observed in patients with breast carcinoma, for example, diabetes mellitus or complications of atherosclerosis. In the present study, we evaluated the effect of the presence of comorbid conditions on urinary neopterin. A trend for higher neopterin concentrations was observed in patients with most of the comorbid conditions, but significantly higher neopterin was observed only in patients aged 70 years or older and in a heterogeneous group of patients with comorbidity other than diabetes mellitus, thyroid disorder, hyperlipidaemia, cardiac disorder or other malignancy. Significantly higher neopterin levels were noted in patients with two or more comorbid conditions. In conclusion, present data demonstrate an association between systemic immune activation reflected in increased urinary neopterin concentrations and age or presence of comorbid diseases in patients with breast carcinoma. A cumulative effect was observed with the presence of two or more comorbid conditions resulting in significantly increased urinary neopterin. These observations should be taken into account when interpreting the changes of parameters of systemic immune and inflammatory response in patients with breast carcinoma. [source] Spirocycle (SitBu3)6Si9Cl2: The First of Its Kind among Group 14 Elements,EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 21 2010Thomas M Klapötke Abstract Structural studies on (R*3Si4)2SiCl2, prepared by the reaction of tetrasilatetrahedranide KR*3Si4 with SiCl4, show that the tetrahedral moieties R*3Si4 undergo structural transformation. The molecule exhibits a spiro[4.4]nonasilane network that comprises two homonuclear tricyclo[2.1.0.02,5]pentasilane rings with a common "naked" silicon bridge. The compound shows structural similarities with R*6Si8, which consists of similar rings fused together along an Si,Si bridge. Comparison of valence angles, interplanar angles and bridgehead distances with respect to tricyclo[2.1.0.02,5]pentanes or similar ring systems with heteronuclear group homologues are reported to highlight the influence of bulky supersilyl R* groups in the structure. [source] Effect of dopamine on rat diaphragm apoptosis and muscle performanceEXPERIMENTAL PHYSIOLOGY, Issue 4 2006Janet D. Pierce The purpose of this study was to determine whether dopamine (DA) decreases diaphragm apoptosis and attenuates the decline in diaphragmatic contractile performance associated with repetitive isometric contraction using an in vitro diaphragm preparation. Strenuous diaphragm contractions produce free radicals and muscle apoptosis. Dopamine is a free radical scavenger and, at higher concentrations, increases muscle contractility by simulating ,2 -adrenoreceptors. A total of 47 male Sprague,Dawley rats weighing 330,450 g were used in a prospective, randomized, controlled in vitro study. Following animal anaesthetization, diaphragms were excised, and muscle strips prepared and placed in a temperature-controlled isolated tissue bath containing Krebs,Ringer solution (KR) or KR plus 100 ,m DA. The solutions were equilibrated with oxygen (O2) at 10, 21 or 95% and 5% carbon dioxide, with the balance being nitrogen. Diaphragm isometric twitch and subtetanic contractions were measured intermittently over 65 min. The diaphragms were then removed and, using a nuclear differential dye uptake method, the percentages of normal, apoptotic and necrotic nuclei were determined using fluorescent microscopy. There were significantly fewer apoptotic nuclei in the DA group diaphragms than in the KR-only group diaphragms in 10 and 21% O2 following either twitch or subtetanic contractions. Dopamine at 100 ,m produced only modest increases in muscle performance in both 10 and 21% O2. The attenuation of apoptosis by DA was markedly greater than the effect of DA on muscle performance. Dopamine decreased diaphragmatic apoptosis, perhaps by preventing the activation of intricate apoptotic pathways, stimulating antiapoptotic mechanisms and/or scavenging free radicals. [source] GluR5,6,7 subunit immunoreactivity on apical pyramidal cell dendrites in hippocampus of schizophrenics and manic depressivesHIPPOCAMPUS, Issue 5 2001Francine M. Benes Abstract Recent postmortem studies have suggested that changes in the regulation of kainate-sensitive glutamate receptors (kainate receptors) in the hippocampus may play a role in schizophrenia. To explore this possibility further, the distribution of immunoreactivity (IR) for the GluR5,6,7 subunits of the KR was assessed in a cohort consisting of 15 normal controls, 15 schizophrenics, and 9 manic depressives matched for age and postmortem interval (PMI). Cross sections of hippocampus showed abundant GluR5,6,7 -IR on apical dendrites of pyramidal neurons in the stratum radiatum and stratum moleculare. In normal controls, both the numerical and length density of IR dendrites were much higher in sector CA2 than in sectors CA3 or CA1. When data for the individual groups were separately examined, the schizophrenics showed a 30,35% reduction in the density of GluR5,6,7 -IR dendrites found in both stratum radiatum and stratum moleculare of sectors CA3 and CA2, as well as proximal and middle portions of CA1. In CA2, the magnitude of this decrease in schizophrenia was 2.5 times larger than that seen in any of the other sectors. For the manic depressive group, no significant differences were observed in any sectors or laminae examined. The potential confounding effects of either age, PMI, or neuroleptic exposure do not explain the reduced density of IR dendrites detected in the schizophrenic group. Taken together, the preferential reduction of GluR5,6,7 -IR observed on apical dendrites of pyramidal neurons is consistent with a functional downregulation of the kainate receptor in the hippocampus of schizophrenic brain. Hippocampus 2001;11:482,491. © 2001 Wiley-Liss, Inc. [source] Frequency of knowledge of results and motor learning in persons with developmental delayOCCUPATIONAL THERAPY INTERNATIONAL, Issue 1 2006Martin S Rice Abstract The purpose of this study was to investigate the effect of high versus low frequency knowledge of results (KR) in a group of 16 individuals with developmental delay and in gender and age-matched average individuals learning a motor skill on a laptop computer. Participants were randomly assigned to either a 100% KR or a 50% KR group. KR was provided during the acquisition phase according to group assignment as participants learned the motor skill, whereas no KR was provided during the retention phase. Results indicated both populations who received 50% KR in the acquisition phase demonstrated better performance in the retention phase than those who received 100% KR. The results of this study suggest that, as has been found in the average population, feedback that is too frequent can interfere with learning and retention of tasks for individuals with developmental disabilities (DD). Limitations involved the small sample size along with the task potentially being artificial in nature. Future research is needed to study further the effects of frequency of KR on skill acquisition, particularly in instrumental activities of daily living in this population. Copyright © 2006 John Wiley & Sons, Ltd [source] Fracture and failure behavior of fabric-reinforced all-poly(propylene) composite (Curv®),POLYMERS FOR ADVANCED TECHNOLOGIES, Issue 2 2007Gábor Romhány Abstract The in-plane static fracture of a fabric reinforced all-poly(propylene) (all-PP, Curv®) composite was studied at ambient temperature using the concept of the linear elastic fracture mechanics. The apparent fracture toughness was determined on single-edge notched tensile specimens (SEN-T) considering the maximum load. The related values did not differ much from those determined by the resistance curve (KR) method. The crack growth, requested to construct the KR curves, was traced by the movement in the center of gravity of the cumulative amplitude of the located acoustic emission (AE) events. The quality of consolidation of the all-PP composite was reflected by the force-displacement curve (appearance of pop-in), course of the cumulative AE events during loading, extension and change of the estimated damage zone during fracture. The failure behavior was studied also by fractography and is discussed. Copyright © 2006 John Wiley & Sons, Ltd. [source] ERD as an index of anticipatory attention?PSYCHOPHYSIOLOGY, Issue 1 2002Effects of stimulus degradation Previous research has suggested that the stimulus-preceding negativity (SPN) is largely independent of stimulus modality. In contrast, the scalp topography of the event-related desynchronization (ERD) related to the anticipation of stimuli providing knowledge of results (KR) is modality dependent. These findings, combined with functional SPN research, lead to the hypothesis that anticipatory ERD reflects anticipatory attention, whereas the SPN mainly depends on the affective-motivational properties of the anticipated stimulus. To further investigate the prestimulus ERD, and compare this measure with the SPN, 12 participants performed a time-estimation task, and were informed about the quality of their time estimation by an auditory or a visual stimulus providing KR. The KR stimuli could be either intact or degraded. Auditory degraded KR stimuli were less effective than other KR stimuli in guiding subsequent behavior, and were preceded by a larger SPN. There were no effects of degradation on the SPN in the visual modality. Preceding auditory KR stimuli no ERD was present, whereas preceding visual stimuli an occipital ERD was found. However, contrary to expectation, the latter was larger preceding intact than preceding degraded stimuli. It is concluded that the data largely agree with an interpretation of the pre-KR SPN as a reflection of the anticipation of the affective-motivational value of KR stimuli, and of the prestimulus ERD as a perceptual anticipatory attention process. [source] Differentiating Components of Sexual Well-Being in Women: Are Sexual Satisfaction and Sexual Distress Independent Constructs?THE JOURNAL OF SEXUAL MEDICINE, Issue 7 2010Kyle R. Stephenson BS ABSTRACT Introduction., Sexual satisfaction and sexual distress are common outcome measures in studies of sexual health and well-being. However, confusion remains as to if and how the two constructs are related. While many researchers have conceptualized satisfaction and distress as polar opposites, with a lack of satisfaction indicating high distress and vice versa, there is a growing movement to view satisfaction and distress as relatively independent factors and measure them accordingly. Aim., The study aimed to assess the level of independence between sexual satisfaction and distress in female clinical and nonclinical samples. Methods., Ninety-nine women (mean age = 25.3) undergoing treatment (traditional sex therapy and/or gingko biloba) for sexual arousal disorder with or without coexistent hypoactive sexual desire disorder and/or orgasmic disorder completed surveys assessing sexual satisfaction, sexual distress, sexual functioning, and relational functioning at pretreatment, mid-treatment, posttreatment, and follow-up. Two hundred twenty sexually healthy women (mean age = 20.25) completed similar surveys at 1-month intervals. Main Outcome Measures., Sexually dysfunctional women completed the Sexual Satisfaction Scale for Women (SSS-W), the Female Sexual Function Index (FSFI), and the Dyadic Adjustment Scale. Sexually healthy women completed the SSS-W, the FSFI, the Relationship Assessment Scale, and the Dimensions of Relationship Quality Scale. Results., Sexual satisfaction and distress were generally closely and inversely related; however, distress was more closely related to sexual functioning variables than was satisfaction in the clinical sample, and satisfaction was more closely related to relational variables than was distress in the nonclinical sample. Additionally, satisfaction and distress showed partially independent patterns of change over time, and scales of distress showed a larger change in response to treatment than did scales of satisfaction. Conclusion., Although sexual satisfaction and distress may be closely related, these findings suggest that they are, at least, partially independent constructs. Implications for research on sexual well-being and treatment outcome studies are discussed. Stephenson KR, and Meston CM. Differentiating components of sexual well-being in women: Are sexual satisfaction and sexual distress independent constructs? J Sex Med 2010;7:2458,2468. [source] Magnetic Resonance Imaging and the Female Sexual Response: Overview of Techniques, Results, and Future DirectionsTHE JOURNAL OF SEXUAL MEDICINE, Issue 7 2008Kenneth R. Maravilla ABSTRACT Introduction., Magnetic resonance imaging (MRI) is becoming a frequently used tool in the study of sexual physiology and neurophysiology. Aim., This report reviews various MRI methods used to study the female sexual arousal response. Methods., Retrospective review of pertinent literature. Results., Dynamic genital MRI studies enable the visualization of the physiologic arousal response that provides the direct observation of the time course and magnitude of this response, along with the variability that appears to occur in women with sexual arousal disorder. Functional brain MR studies are described and summarized along with an overview of what we have learned. Finally, the speculation on how we may be able to use MRI technology to better understand the female sexual response and to help in validating new drug treatments or in devising new treatment strategies for sexual dysfunction is also presented. Conclusions., Neuroimaging has already been proven as an invaluable research tool to study the sexual response in women both in the pelvis as well as within the brain. Using these techniques, major inroads are being made to improve the understanding of the sexual arousal process in women. Maravilla KR, and Yang CC. Magnetic resonance imaging and the female sexual response: Overview of techniques, results, and future directions. J Sex Med 2008;5:1559,1571. [source] Diazoxide acts more as a PKC- , activator, and indirectly activates the mitochondrial KATP channel conferring cardioprotection against hypoxic injuryBRITISH JOURNAL OF PHARMACOLOGY, Issue 8 2006M-Y Kim Background and purpose: Diazoxide, a well-known opener of the mitochondrial ATP-sensitive potassium (mitoKATP) channel, has been demonstrated to exert cardioprotective effect against ischemic injury through the mitoKATP channel and protein kinase C (PKC). We aimed to clarify the role of PKC isoforms and the relationship between the PKC isoforms and the mitoKATP channel in diazoxide-induced cardioprotection. Experimental approach: In H9c2 cells and neonatal rat cardiomyocytes, PKC-, activation was examined by Western blotting and kinase assay. Flavoprotein fluorescence, mitochondrial Ca2+ and mitochondrial membrane potential were measured by confocal microscopy. Cell death was determined by TUNEL assay. Key results: Diazoxide (100 ,M) induced translocation of PKC-, from the cytosolic to the mitochondrial fraction. Specific blockade of PKC-, by either ,V1-2 or dominant negative mutant PKC-, (PKC-, KR) abolished the anti-apoptotic effect of diazoxide. Diazoxide-induced flavoprotein oxidation was inhibited by either ,V1-2 or PKC-, KR transfection. Treatment with 5-hydroxydecanoate (5-HD) did not affect translocation and activation of PKC-, induced by diazoxide. Transfection with wild type PKC-, mimicked the flavoprotein-oxidizing effect of diazoxide, and this effect was completely blocked by ,V1-2 or 5-HD. Diazoxide prevented the increase in mitochondrial Ca2+, mitochondrial depolarization and cytochrome c release induced by hypoxia and all these effects of diazoxide were blocked by ,V1-2 or 5-HD. Conclusions and Implications: Diazoxide induced isoform-specific translocation of PKC-, as an upstream signaling molecule for the mitoKATP channel, rendering cardiomyocytes resistant to hypoxic injury through inhibition of the mitochondrial death pathway. British Journal of Pharmacology (2006) 149, 1059,1070. doi:10.1038/sj.bjp.0706922 [source] A Polylinker Approach to Reductive Loop Swaps in Modular Polyketide SynthasesCHEMBIOCHEM, Issue 16 2008Laurenz Kellenberger Dr. Abstract Multiple versions of the DEBS 1-TE gene, which encodes a truncated bimodular polyketide synthase (PKS) derived from the erythromycin-producing PKS, were created by replacing the DNA encoding the ketoreductase (KR) domain in the second extension module by either of two synthetic oligonucleotide linkers. This made available a total of nine unique restriction sites for engineering. The DNA for donor "reductive loops," which are sets of contiguous domains comprising either KR or KR and dehydratase (DH), or KR, DH and enoylreductase (ER) domains, was cloned from selected modules of five natural PKS multienzymes and spliced into module 2 of DEBS 1-TE using alternative polylinker sites. The resulting hybrid PKSs were tested for triketide production in vivo. Most of the hybrid multienzymes were active, vindicating the treatment of the reductive loop as a single structural unit, but yields were dependent on the restriction sites used. Further, different donor reductive loops worked optimally with different splice sites. For those reductive loops comprising DH, ER and KR domains, premature TE-catalysed release of partially reduced intermediates was sometimes seen, which provided further insight into the overall stereochemistry of reduction in those modules. Analysis of loops containing KR only, which should generate stereocentres at both C-2 and C-3, revealed that the 3-hydroxy configuration (but not the 2-methyl configuration) could be altered by appropriate choice of a donor loop. The successful swapping of reductive loops provides an interesting parallel to a recently suggested pathway for the natural evolution of modular PKSs by recombination. [source] In vivo Mutational Analysis of the Mupirocin Gene Cluster Reveals Labile Points in the Biosynthetic Pathway: the "Leaky Hosepipe" MechanismCHEMBIOCHEM, Issue 9 2008Ji'en Wu Dr. Abstract A common feature of the mupirocin and other gene clusters of the AT-less polyketide synthase (PKS) family of metabolites is the introduction of carbon branches by a gene cassette that contains a ,-hydroxy-,-methylglutaryl CoA synthase (HMC) homologue and acyl carrier protein (ACP), ketosynthase (KS) and two crotonase superfamily homologues. In vivo studies of Pseudomonas fluorescens strains in which any of these components have been mutated reveal a common phenotype in which the two major isolable metabolites are the truncated hexaketide mupirocin H and the tetraketide mupiric acid. The structure of the latter has been confirmed by stereoselective synthesis. Mupiric acid is also the major metabolite arising from inactivation of the ketoreductase (KR) domain of module 4 of the modular PKS. A number of other mutations in the tailoring region of the mupirocin gene cluster also result in production of both mupirocin H and mupiric acid. To explain this common phenotype we propose a mechanistic rationale in which both mupirocin H and mupiric acid represent the products of selective and spontaneous release from labile points in the pathway that occur at significant levels when mutations block the pathway either close to or distant from the labile points. [source] Short-term renal outcomes in African American and Caucasian donors following live kidney donationCLINICAL TRANSPLANTATION, Issue 5 2010A. Reeves-Daniel Reeves-Daniel A, Freedman BI, Assimos D, Hartmann EL, Bleyer A, Adams PL, Westcott C, Stratta RJ, Rogers J, Farney AC, Daniel KR. Short-term renal outcomes in African American and Caucasian donors following live kidney donation. Clin Transplant 2009 DOI: 10.1111/j.1399-0012.2009.01170.x © 2009 John Wiley & Sons A/S. Abstract:, Introduction:, Although African Americans (AA) are considered higher risk kidney donors than Caucasians, limited data are available regarding outcomes of AA donors. Methods:, We performed a single-center retrospective review of all kidney donors from 1993 to 2007 and evaluated race/ethnic differences in post-donation changes in renal function, incident proteinuria, and systolic blood pressure (SBP) using linear mixed models. Results:, A total of 336 kidney donors (63 AA, 263 Caucasian, 10 other) were evaluated. Before donation, AA had higher serum creatinine concentrations, estimated glomerular filtration rate (GFR) values, and SBP levels than Caucasians. No significant changes in SBP or renal function were observed between the two groups within the first year after donation, although results were limited by incomplete follow-up. Conclusion:, AA had higher pre-donation serum creatinine, GFR, and SBP values compared to Caucasians; however, the degree of change in renal function and blood pressure did not differ between groups following kidney donation. Although long-term studies are needed, our study suggests that AA and Caucasians experience similar short-term consequences after donation. The incomplete data available on donor outcomes in our center and in prior publications also indicates a global need to implement systems for structured follow-up of live kidney donors. [source] Substituent effects on ion complexation of para - tert -butylcalix[4]arene esters,JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, Issue 11 2006Márcio Lazzarotto Abstract Phenoxy-carboxy-methoxy- p-tert -butylcalix[4]arene esters were synthesized in order to evaluate the role of electronic parameters on the complexation of alkaline metal cations. Extraction constants of metal picrates to organic phase were determined. Plots of log (KR/KH) against Hammett , and , gave good linear correlations. The best correlations with , were obtained for K+ and Rb+, while the best correlations with , were obtained for Li+ and Na+. All Hammett plots gave a straight descending line, which is consistent with a dependence of the electronic density on the CO. Treatment of data using the Yukawa,Tsuno equation revealed a variation in the contribution of resonance in the complexation of alkaline metal ions, which is maximum for Na+ and minimum for Rb+. Electronic parameters were calculated for a related acyclic model structure and only the HOMO energy showed a good correlation with log (KR/KH). Copyright © 2007 John Wiley & Sons, Ltd. [source] Measuring Mental Health Following Traumatization: Psychometric Analysis of the Kuwait Raha Scale Using a Random National Household Data SetAMERICAN JOURNAL OF ORTHOPSYCHIATRY, Issue 2 2009Paula Chapman PhD The authors report on the psychometric properties of the Kuwait Raha Scale (KRS), a measure developed to assess well-being among Kuwaitis. Specific aims of the study were to (a) evaluate competing models of the latent structure of the KRS using exploratory factor analysis and identify the best model, (b) compare the model developed from a nationally representative sample with the initial model reported with Kuwaiti undergraduate students, and (c) assess the discriminant validity of the KRS with the General Health Questionnaire (GHQ). Factor analysis suggested that a 5-factor model best suited the data, whereas the development of the KRS indicated a 4-factor model. Differences in the latent structure found between the current study and the original examination of the KRS factor structure may be attributed to the demographics of the samples used in the 2 studies. Whereas the earlier study used a sample of undergraduate college students, the current study acquired a nationally representative sample of the Kuwaiti population. Discriminant validity of the KRS with the GHQ indicated that the KRS and the GHQ measure different dimensions of health. Implications for theory and research are discussed, with particular attention to overcoming the challenges confronting the meaning and measurement of well-being in developing countries and stimulating interdisciplinary research. [source] Shock tube study of 1,3,5-triazine dissociation and relaxation and relaxation of pyrazineINTERNATIONAL JOURNAL OF CHEMICAL KINETICS, Issue 4 2010Hui Xu The three-body dissociation of 1,3,5-triazine (s-triazine, s-C3H3N3 , 3HCN) has been observed in incident shock waves with the laser-schlieren technique. The experiments use 5% triazine/Kr and cover 1630,2350 K for 100,600 Torr. These experiments show dissociation rates with strong falloff and a slight but fully expected pressure dependence. The dissociation is without secondary reaction save for a possible, but rather unlikely, contribution from the isomerization HCN , HNC. Electronic structure calculations of the transition-state properties (G3B3, HL1, Eo = 84.6 kcal/mol) are used to construct a Rice,Ramsperger,Kassel,Marcus (RRKM) model whose fit to the rate measurements suggests a ,,E,down of 1200 cm,1. However, a seemingly better fit is achieved using the barrier of 81 kcal/mol proposed by Dyakov et al. (J. Phys. Chem. A 2007, 111, 9591,9599). With this barrier k, (s,1) = 5.3 × 1016 exp(,86.6(kcal/mol)/RT), and the fit now accepts the more routine ,,E,down = 126(T/298)0.9. It seems the dissociation most likely occurs by a direct, one-step, "triple" dissociation to 3HCN, although the present experiments cannot rule out a multistep process. Vibrational relaxation of the triazine was also examined in 5% and 20% mixtures with Kr over 770,1500 K for pressures between 6 and 14 Torr. Relaxation is very fast, with a slight inverse temperature dependence, P, rising from 100 to 200 ns-atm over the full temperature range. Integrated gradients are in good accord with calculated total changes in density, indicating a single exponential relaxation. A separate investigation of relaxation in the related molecule pyrazine (500,1300 K, in 1% and 5% in Kr, between 13 and 66 Torr) is included. Again relaxation is rapid, but here the temperature dependence seems more normal, the relaxation times decreasing slightly with temperature. © 2010 Wiley Periodicals, Inc. Int J Chem Kinet 42: 211,220, 2010 [source] Range and strength of intermolecular forces for van der Waals complexes of the type H2Xn -Rg, with X = O, S and n = 1,2INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 3 2010Patrícia R. P. Barreto Abstract This study is intended as a continuation of previous experimental and theoretical works on the systems H2O-Rg, H2S-Rg, H2O2 -Rg, and H2S2 -Rg, where Rg = He, Ne, Ar, Kr, Xe. For the H2O-Rg and H2S-Rg systems, molecular and atomic polarizabilities have been calculated and from them, using phenomenological correlation formulas modeling the dispersion-repulsion (van der Waals) forces, the isotropic interaction parameters have been determined and compared with experimental data from this laboratory. For the H2O2 -Rg and H2S2 -Rg systems, the molecular polarizabilities have been calculated and used in correlation formulas to predict well depths and positions of van der Waals forces and a comparison made with the corresponding potential energy surfaces calculated in previous works. The approach correctly predicts the interaction parameters, except for H2O and H2O2 with the heavier rare gases. The correlation formulas have been then extended to include an attractive induction contribution accounting for the interaction between the permanent molecular dipole moment and the instantaneous induced atomic dipole moment, to improve the predicted parameters for H2O and H2O2 -Ar, Kr and Xe. The agreement with experimental and theoretical data is improved but the predicted data still underestimate the interaction. This is probably due to the presence of a significant non van der Waals contribution to the interaction for the heavier gases, as suggested by analogy with the previously studied water-Rg case. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 [source] Time-resolved two-photon photoemission at metal,dielectric interfacesISRAEL JOURNAL OF CHEMISTRY, Issue 1-2 2005Wolfram Berthold We review the influence of rare-gas layers on image-potential states at metal surfaces. Experiments on Xe, Kr, and Ar on Cu(100) and on Xe/Ru(0001) that use the technique of time-resolved two-photon photoemission are discussed. The energetic position of the electron affinity, the geometry of the adsorbate layer, and dielectric screening are the factors that influence the dynamical and energetic properties of the states. Theories on various levels are compared, including 1- and 3-dimensional models and the GW approximation of many-body theory. We also present new results on buried interface states that exist in the band gaps of both the Cu(100) substrate and a thick adsorbed Ar layer. [source] Relativistic and electron-correlation effects on magnetizabilities investigated by the Douglas-Kroll-Hess method and the second-order Møller-Plesset perturbation theoryJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 15 2009Terutaka Yoshizawa Abstract Isotropic and anisotropic magnetizabilities for noble gas atoms and a series of singlet and triplet molecules were calculated using the second-order Douglas-Kroll-Hess (DKH2) Hamiltonian containing the vector potential A and in part using second-order generalized unrestricted Møller-Plesset (GUMP2) theory. The DKH2 Hamiltonian was resolved into three parts (spin-free terms, spin-dependent terms, and magnetic perturbation terms), and the magnetizabilities were decomposed into diamagnetic and paramagnetic terms to investigate the relativistic and electron-correlation effects in detail. For Ne, Kr, and Xe, the calculated magnetizabilities approached the experimental values, once relativistic and electron-correlation effects were included. For the IF molecule, the magnetizability was strongly affected by the spin-orbit interaction, and the total relativistic contribution amounted to 22%. For group 17, 16, 15, and 14 hydrides, the calculated relativistic effects were small (less than 3%), and trends were observed in relativistic and electron-correlation effects across groups and periods. The magnetizability anisotropies of triplet molecules were generally larger than those of similar singlet molecules. The so-called relativistic-correlation interference for the magnetizabilities computed using the relativistic GUMP2 method can be neglected for the molecules evaluated, with exception of triplet SbH. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009 [source] Calculations of frequency-dependent molecular magnetizabilities with quasi-relativistic time-dependent generalized unrestricted Hartree,Fock methodJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 4 2007Terutaka Yoshizawa Abstract The time-dependent generalized unrestricted Hartree,Fock (TDGUHF) method combined with a two-component quasi-relativistic Hamiltonian generated from the Douglas,Kroll,Hess (DKH) transformation was developed to calculate frequency-dependent molecular magnetizabilities, which are the linear response quantity of a molecule to an external magnetic field. By calculating the magnetizabilities of H2X (X = O, S, Se, and Te), the noble gases (He, Ne, Ar, Kr, and Xe) and small open shell molecules (CH2, CH3, and O2), we found that scalar relativistic terms affect mainly the diamagnetic magnetizability and spin-orbit (SO) interaction affects the paramagnetic magnetizability. © 2007 Wiley Periodicals, Inc. J Comput Chem 28: 740,747, 2007 [source] Gaussian-type function set without prolapse for the Dirac,Fock,Roothaan equationJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 15 2003Hiroshi Tatewaki Abstract A Gaussian-type function (GTF) set without a prolapse (variation collapse) is generated for the Dirac,Fock,Roothaan (DFR) equation. The test atom was mercury. The number of primitive GTFs used is between 7and 62 (abbreviated as 7,62), 6,62, 6,62, 4,36, 4,36, 3,36, and 3,36 for s+, p,, p+, d,, d+, f,, and f+ symmetries. The respective exponent parameters were determined with even-tempered manner, which requires the minimum and maximum exponents for the respective symmetries. We prepared several sets of these. The total energy (TE) given by the numerical DF (NDF) is ,19648.849250 hartree; one of the present sets with largest number of expansion terms gave ,19648.849251 hartree. The error (,TE) relative to the NDR TE is quite small. We then applied this set to the inert gas atoms Ne (10), Ar (18), Kr (36), Xe (54), Rn (86), and No (102), and also to Es (99) as the representative of the open shell atoms. The absolute values of ,TE were at most 2.8 × 10,6 hartree, showing the potential of this set as a universal set. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1823,1828, 2003 [source] Gas-phase binding of non-covalent protein complexes between bovine pancreatic trypsin inhibitor and its target enzymes studied by electrospray ionization tandem mass spectrometryJOURNAL OF MASS SPECTROMETRY (INCORP BIOLOGICAL MASS SPECTROMETRY), Issue 8 2001Victor J. Nesatyy Abstract The potential of electrospray ionization (ESI) mass spectrometry (MS) to detect non-covalent protein complexes has been demonstrated repeteadly. However, questions about correlation of the solution and gas-phase structures of these complexes still produce vigorous scientific discussion. Here, we demonstrate the evaluation of the gas-phase binding of non-covalent protein complexes formed between bovine pancreatic trypsin inhibitor (BPTI) and its target enzymes over a wide range of dissociation constants. Non-covalent protein complexes were detected by ESI-MS. The abundance of the complex ions in the mass spectra is less than expected from the values of the dissociation constants of the complexes in solution. Collisionally activated dissociation (CAD) tandem mass spectrometry (MS/MS) and a collision model for ion activation were used to evaluate the binding of non-covalent complexes in the gas phase. The internal energy required to induce dissociation was calculated for three collision gases (Ne, Ar, Kr) over a wide range of collision gas pressures and energies using an electrospray ionization source. The order of binding energies of the gas-phase ions for non-covalent protein complexes formed by the ESI source and assessed using CAD-MS/MS appears to differ from that of the solution complexes. The implication is that solution structure of these complexes was not preserved in the gas phase. Copyright © 2001 John Wiley & Sons, Ltd. [source] Comparison of 85Kr and 3H Apparent Ground-Water Ages for Source Water Vulnerability in the Collyer River Catchment, Maine,JOURNAL OF THE AMERICAN WATER RESOURCES ASSOCIATION, Issue 1 2008William C. Sidle Abstract:, Apparent ground-water ages as determined by the noble gas isotope 85Kr and the water isotope 3H are compared. Refined gas extraction methodology at the wellhead permits efficient collection of Kr for 85Kr isotope enrichment. 85Kr isochrones elucidate areas of much younger ground-water ages than 3H. Declining 3H activities in the catchment prevent its correlation with the youngest measured 85Kr ages. Source water for most drinking water supplies in the Collyer River catchment is recharged within 40 years BP (2004). Mean-age (,) transport modeling suggests uncertainty of ground-water ages is greatest in the central basin area. [source] OBSERVATION WELL NETWORK DESIGN FOR PUMPING TESTS IN UNCONFINED AQUIFERS,JOURNAL OF THE AMERICAN WATER RESOURCES ASSOCIATION, Issue 1 2003Xunhong Chen ABSTRACT: This paper presents a method for determining locations of observation wells to be used in conducting pumping tests in unconfined aquifers. Sensitivity coefficients, the distribution of relative errors, and the correlation coefficients between four aquifer parameters (horizontal and vertical hydraulic conductivities Kr and Kz, storage coefficient S, and specific yield Sy) are used as the criteria for the design of observation well networks and the interpretation of pumping tests. The contours of the relative errors over a vertical profile are very useful in selecting the "best" location of an observation well. Results from theoretical analyses suggest that a wide range of locations is suitable for the determination of Kr and that good locations for the determination of Kz and S may be poorly suited for the determination of Sy. Consideration must be given to the position and lengths of the pumping well screen in the selection of observation well locations. For a given location, the quality of test data can be improved by using high pumping rates and frequent sampling of drawdowns. We found that a minimum of two and preferably three observation locations are needed along a given transect. Results of the four parameters from a single well analysis may contain higher uncertainties. However, composite analyses of multiple observation wells can reduce the correlation between the four aquifer parameters, particularly between Kr and Sy, thus, improving the quality of parameter estimation. Results from two pumping tests conducted at sites located in Nebraska were examined with regard to the proposed methodology. [source] Noble gas study of the Saratov L4 chondriteMETEORITICS & PLANETARY SCIENCE, Issue 3 2010Jun-ichi MATSUDA The Ar, Kr, and Xe concentrations in the HF/HCl residue are two orders of magnitude higher than those in the bulk sample, while He and Ne concentrations from both are comparable. The residue contains only a portion of the trapped heavy noble gases in Saratov; 40 ± 9% for 36Ar, 58 ± 12% for 84Kr, and 48 ± 10% for 132Xe, respectively. The heavy noble gas elemental pattern in the dissolved fraction is similar to that in the residue but has high release temperatures. Xenon isotopic ratios of the HF/HCl residue indicate that there is no Xe-HL in Saratov, but Ne isotopic ratios in the HF/HCl residue lie on a straight line connecting the cosmogenic component and a composition between Ne-Q and Ne-HL. This implies that the Ne isotopic composition of Q has been changed by incorporating Ne-HL (Huss et al. 1996) or by being mass fractionated during the thermal metamorphism. However, it is most likely that the Ne-Q in Saratov is intrinsically different from this component in other meteorites. The evidence of this is a lack of correlation between the isotopic ratio of Ne-Q and petrologic types of meteorites (Busemann et al. 2000). A neutron capture effect was observed in the Kr isotopes, and this process also affected the 128Xe/132Xe ratio. The 3He and 21Ne exposure ages for the bulk sample are 33 and 35 Ma, respectively. [source] Isotopic compositions of different presolar silicon carbide size fractions from the Murchison meteoriteMETEORITICS & PLANETARY SCIENCE, Issue 5 2000Sachiko AMARI Ratios of 12C/13C range from 37 to 42 and 14N/15N ratios from 370 to 520, within the range of single-grain measurements on coarser samples and in agreement with an asymptotic giant branch (AGB) star origin of most of the grains. Variations among size fractions do not show any simple trend and can be explained by varying contamination with isotopically normal material. Silicon isotopic ratios vary only little and, with one exception, lie to the right of the singlegrain mainstream correlation line. This might indicate a higher percentage of the minor populations Y and Z among finer grain-size fractions. All bulk samples have large 26Mg excesses attributed to the presence of short-lived 26Al at the time of grain formation. Inferred 26Al/27Al ratios are much larger than those measured in single larger mainstream grains. This is probably because of the presence of SiC grains of type X; we obtain an estimate of 0.4 for their 26Al/27Al ratio. Our Ca-isotopic measurements, the first made on presolar SiC grains, show excesses in 42Ca and 43Ca, which is in general agreement with theoretical expectations for AGB stars. Calcium-44 excesses are much larger than expected and are probably because of X grains, which have high44Ca excesses because of the decay of short-lived 44Ti produced in supernova explosions. We arrive at an estimate of 0.014 for the initial 44Ti/48Ti ratio of the X grains, within the range obtained from previous single X grain measurements. The Ti-isotopic ratios of the bulk samples show a V-shaped pattern with excesses of all isotopes relative to 48Ti. Isotopes 46Ti, 47Ti, and 50Ti show excesses relative to the correlation between Ti and Si ratios for single grains and are in general agreement with theoretical models of s-process nucleosynthesis in AGB stars. In contrast, 49Ti does not show any excess relative to the singlegrain data; it also fails to agree with theory, which predicts much larger excesses than observed. Measured 53Cr/52Cr and 57Fe/56Fe ratios are normal within errors. The first result is expected even for Cr in AGB star envelopes, but the second result suggests that most of the Fe analyzed originates from contamination. We have found no simple trends in isotopic composition with respect to grain size that can be interpreted in terms of nucleosynthetic origin, unlike the results for Kr, Xe, Ba, and Sr. [source] Combined effects of arbuscular mycorrhizas and light on water uptake of the neotropical understory shrubs, Piper and PsychotriaNEW PHYTOLOGIST, Issue 2 2003Damond A. Kyllo Summary ,,Root hydraulic conductance (Kr) was measured for five understory shrub species of the neotropical moist forest to determine the effects of arbuscular mycorrhizas (AM) for both carbon-rich and carbon-limited host plants. ,,Kr was measured using a high pressure flow meter (HPFM) for potted plants grown in a factorial combination of AM fungi (presence/absence) and light (3.5 and 30% of full sun, low/high). ,,AM colonization improved Kr for the more shade-tolerant species plants when growing in low light. By contrast, water uptake efficiency of the light-demanding species was significantly decreased by AM fungi in high light. Regardless of AM colonization, light-demanding species had a lower capacity than shade-tolerant species to meet transpirational demands, and they allocated substantially more to fine root production relative to leaf area when colonized. ,,The differential effects of AM colonization and light on a species' root hydraulic conductance in relation to phylogeny and light adaptation demonstrate that AM fungi may be critical in determining early plant succession and community composition not only due to effects on nutrient uptake, but on water uptake as well. [source] Powdery mildew resistance in Czech and Slovak barley cultivarsPLANT BREEDING, Issue 3 2000A. Dreiseitl Abstract Fifteen powdery mildew resistance genes and the gene MlaN81 derived from ,Nepal 81'were found in 76 Czech and Slovak spring and winter barley cultivars when tested for reaction to a set of powdery mildew isolates. Nine cultivars (,Donum', ,Expres', ,Jubilant', ,Orbit', ,Primus', ,Progres', ,Stabil', ,Vladan' and ,Zlatan') are composed of lines with different resistance genes. The Mlat gene is present in nine cultivars and was transferred from the Anatolian landrace ,A-516,. The resistances derived from ,KM-1192'and ,CI 7672'were identical and designated Ml(Kr). Five winter barley cultivars possess the Ml(Bw) resistance. The winter barley line ,KM-2099'carries the mlo gene. The parental cultivar ,Palestine 10'was also tested in which the genes Mlk1, MlLa were identified. The German cultivar ,Salome', a parent of seven cultivars tested, probably carries the gene MlLa in addition to mlo and Mla7. The gene mlo6 may be present in the cultivar ,Heris'. Most of the results were confirmed by the pedigrees of the cultivars. [source] Time-of-flight studies of secondary ions produced by 400,eV He+ ion impact on Ar, Kr, and Xe thin films at 8 KRAPID COMMUNICATIONS IN MASS SPECTROMETRY, Issue 11 2002Kenzo Hiraoka Secondary ions produced by 400,eV He+ ion impact on Ar, Kr, and Xe thin films deposited on a silicon substrate at 8,K were measured as a function of film thickness using a time-of-flight secondary-ion mass spectrometer. For Ar, the cluster ions Arn+ up to n,=,4 as well as the monomer ion (n,=,1) were observed and they showed characteristic film-thickness dependence with increase of the film thickness up to ,200 monolayers. This is due to the momentum transfer in the elastic collision between the incident He+ ion and the matrix Ar atoms and also to the relaxation of electronic excitations (e.g., holes and excitons) to phonons resulting in the film erosion. In contrast, neither dimer nor cluster ions were detected for solid Kr and Xe films. This is due to the less efficient momentum transfer in the elastic collision between He+ and Rg's (Rg,=,Kr and Xe) and also to the efficient electronic energy migration in solid Kr and Xe. The ions originating from the silicon substrate such as Si+, SiCH3+, SiOH+, and C+ were found to be sensitized by the deposition of Xe film in the range of 0,40 monolayers. The penetration depths of the primary ion He+ through the rare gas films increase in the order Ar,<,Kr,<,Xe. Copyright © 2002 John Wiley & Sons, Ltd. [source] Differences between Ventricular Repolarization in Men and Women: Description, Mechanism and ImplicationsANNALS OF NONINVASIVE ELECTROCARDIOLOGY, Issue 4 2003Borys Surawicz M.D., M.A.C.C. The purpose of this review article is to discuss the differences between ventricular repolarization in males and females in terms of morphology, possible mechanism, and practical significance. The interest in the subject increased when it became known that in comparison to men, women have a higher incidence of torsade de pointes (tdp) and a greater lengthening of QT-interval after administration of class III antiarrhythmic drugs. Before puberty, the QT intervals and the patterns of ventricular repolarization in boys and girls are similar. At puberty, in boys the QT interval shortens, and a typical male pattern of ventricular repolarization develops. This pattern is characterized by a higher amplitude of the J-point, a shorter and steeper ST segment course, a steeper ascent, and a higher amplitude of the T wave. This pattern is prevalent in >90% of young males. With increasing age the prevalence of the male pattern in males declines gradually and drops to 14% in the oldest age group. The rise and fall of the prevalence of the male pattern appears to parallel the rise and decline of testosterone in males. The female pattern of ventricular repolarization is prevalent in about 80% of females in all age groups. The hormonal effects on ventricular repolarization have been studied in normal and castrated rabbits of both sexes. The available evidence indicates that the females have greater divergence of L calcium current among different layers of the myocardium and a lower density of the repolarizing Kr and Ks currents. The clinical significance of the repolarization differences among genders remains to be determined. Of particular interest is the question whether the males with female pattern are at the same risk of tdp as the females or whether the females with male pattern are at lower risk of tdp than the females with female pattern. [source] | ||||||||||||||||||||||||||||||||||