bluuebunny/crossref_metadata_2025_split huggingface dataset:
Poisson distribution to analyze near‐threshold motor evoked potentials
Authors: Kaelin‐Lang Alain , Conforto Adriana B. , Z'Graggen Werner , Hess Christian W. 
Published: October 2010

AbstractMotor unit action potentials (MUAPs) evoked by repetitive, low‐intensity transcranial magnetic stimulation can be modeled as a Poisson process. A mathematical consequence of such a model is that the ratio of the variance to the mean of the amplitudes of motor evoked potentials (MEPs) should provide an estimate of the mean size of the individual MUAPs that summate to generate each MEP. We found that this is, in fact, the case. Our finding thus supports the use of the Poisson distribution to model MEP generation and indicates that this model enables characterization of the motor unit population that contributes to near‐threshold MEPs. Muscle Nerve, 2010
Experience with the Awaji Island modifications to the ALS diagnostic criteria
Authors: Chen Amy , Weimer Louis , Brannagan Thomas , Colin Michael , Andrews Jinsy , Mitsumoto Hiroshi , Kaufmann Petra 
Published: October 2010

AbstractAmyotrophic lateral sclerosis (ALS) remains a clinical diagnosis without validated biomarkers. To increase diagnostic sensitivity, an expert group modified the Airlie House diagnostic criteria and formulated new recommendations at a meeting on Awaji Island. Our retrospective analysis of patients referred over a 6‐month period to the electromyography (EMG) laboratory for suspected motor neuron disease (MND) showed a higher agreement of the Awaji modifications than the Airlie House criteria with the clinical diagnosis of ALS. Muscle Nerve, 2010
Intermittent catheterization with hydrophilic catheters as a treatment of chronic neurogenic urinary retention
Authors: Chartier‐Kastler Emmanuel , Denys Pierre 
Published: October 2010

AbstractAimsNeurogenic bladder can be effectively managed with intermittent catheterization (IC) to improve or restore continence, but there is no consensus on which type of catheter is preferred. Hydrophilic catheters were developed to reduce urethral friction, thereby minimizing trauma and sticking, and making them more acceptable to the patient, and easier and safer to use. The objective of this article was to review the literature on the benefits of hydrophilic catheters in patients with neurogenic bladder.MethodsA large body of experimental and observational evidence, including randomized controlled trials, was identified using PubMed.ResultsCompared with plastic catheters that have been manually lubricated with gel, hydrophilic catheters reduce urinary tract infection and microhematuria. Hydrophilic catheters are also associated with high levels of patient satisfaction because they are comfortable to use.ConclusionsThere is a wealth of evidence, including randomized controlled trials, to support the benefits of hydrophilic catheters in terms of safety and quality of life, especially in men with spinal cord injury. More data are required for spina bifida, multiple sclerosis, and in women. Further research is warranted, especially large‐scale and long‐term robust comparisons of different types of catheter, and in well‐defined and stratified populations. Neurourol. Urodynam. 30:21–31, 2011. © 2010 Wiley‐Liss, Inc.
Noninvasive quantification of T2 and concentrations of ascorbate and glutathione in the human brain from the same double‐edited spectra
Authors: Emir Uzay E. , Deelchand Dinesh , Henry Pierre‐Gilles , Terpstra Melissa 
Published: October 2010

AbstractThe transverse relaxation times (T2) and concentrations of Ascorbate (Asc) and glutathione (GSH) were measured from a single dataset of double‐edited spectra that were acquired at several TEs at 4 T in the human brain. Six TEs between 102 and 152 ms were utilized to calculate T2 for the group of 12 subjects scanned five times each. Spectra measured at all six TEs were summed to quantify the concentration in each individual scan. LCModel fitting was optimized for the quantification of the Asc and GSH double‐edited spectra. When the fitted baseline was constrained to be flat, T2 was found to be 67 ms (95% confidence interval, 50–83 ms) for GSH and ≤115 ms for Asc using the sum of spectra measured over 60 scans. The Asc and GSH concentrations quantified in each of the 60 scans were 0.62 ± 0.08 and 0.81 ± 0.11 µmol/g [mean ± standard deviation (SD), n = 60], respectively, using 10 µmol/g N‐acetylaspartate as an internal reference and assuming a constant influence of N‐acetylaspartate and antioxidant T2 relaxation in the reference solution and in vivo. The T2 value of GSH was measured for the first time in the human brain. The data are consistent with short T2 for both antioxidants. These T2 values are essential for the absolute quantification of Asc and GSH concentrations measured at long TE, and provide a critical step towards addressing assumptions about T2, and therefore towards the quantification of concentrations without the possibility of systematic bias. Copyright © 2010 John Wiley & Sons, Ltd.
Detection of fully refocused polyamine spins in prostate cancer at 7 T
Authors: Klomp D.W.J. , Scheenen T.W.J. , Arteaga C.S. , van Asten J. , Boer V.O. , Luijten P.R. 
Published: October 2010

Abstract1H MRSI is often used at 1.5 or 3 T to study prostate cancer, where the ratio of choline + creatine to citrate is taken as a marker for tumour presence. Recently, the level of polyamines (mainly spermine) has been shown to improve specificity even further. However, the in vivo detection of these polyamines (at 3.1 ppm) is hampered by signal cancellation as a result of J‐coupling effects and signal overlap with choline (3.2 ppm) and creatine (3.0 ppm) resonances. At higher magnetic field strengths, the chemical shift dispersion will increase, which allows the use of very selective radiofrequency pulses to refocus J‐coupled spins. In this work, we added selective refocusing pulses to a semi‐LASER (localisation based on adiabatic selective refocusing) sequence at 7 T, and optimised the inter‐pulse timings of the sequence for fully refocused detection of spermine spins, whilst maintaining optimised detection of choline, creatine and the strongly coupled spin system of citrate. Copyright © 2010 John Wiley & Sons, Ltd.
Factors associated with caregiving burden and maternal pessimism in mothers of adolescents with an autism spectrum disorder in Taiwan
Authors: Lin Ling‐Yi 
Published: October 2010

AbstractRelative to the United States and other western countries, less research has focused on factors associated with caregiving burden and maternal pessimism in Taiwanese mothers of adolescents with an autism spectrum disorder (ASD). The characteristics of 50 adolescents with an ASD living at home in Taiwan and its association with caregiving burden and maternal pessimism were examined. The age range of adolescents with an ASD was from 10 to 18. Mothers, aged 35 to 55 years, completed self‐report written questionnaires regarding their child's adaptive functioning and their own perceptions of caregiving burdens and concerns. Findings indicated that functional independence, severe maladaptive behaviours and severity of autism were predictive of maternal caregiving burden. Maternal pessimism was associated with functional independence and severity of autism. The findings of this study indicated that occupational therapy practitioners could focus on training functional independence of the individual with an ASD to meet the family's need in Taiwan. Researchers should pay significant attention to the lifespan issues of autism in Taiwanese families. The major limitations of this study were small sample size and without a comparison group. Future research using larger samples with a comparison group is needed. Copyright © 2010 John Wiley & Sons, Ltd.
Micro‐RNA signature of the epithelial–mesenchymal transition in endometrial carcinosarcoma
Authors: Castilla María Ángeles , Moreno‐Bueno Gema , Romero‐Pérez Laura , De Vijver Koen Van , Biscuola Michele , López‐García María Ángeles , Prat Jaime , Matías‐Guiu Xavier , Cano Amparo , Oliva Esther , Palacios José 
Published: October 2010

AbstractEndometrial carcinosarcomas (ECSs) undergo a true epithelial‐mesenchymal transition (EMT). The molecular determinants of the EMT in vivo are unclear, although a role for some miRNAs, mainly involving the miR‐200 family, was recently suggested from in vitro cellular models. We analysed the microRNA (miRNA) signatures associated to EMT in human carcinosarcomas, and determined their relationships with EMT markers and repressors of E‐cadherin transcription. The expression of E‐, P‐ and N‐cadherin, cadherin‐11, p120, vimentin, SPARC, fascin and caveolin‐1 was studied in a group of 76 ECS by immunohistochemistry. In addition, real‐time PCR was used to measure the differences in the expression of 384 miRNAs, E‐cadherin, cadherin‐11, SPARC, SNAIL, ZEB1, ZEB2, TWIST‐1, TCF4, TGFβ1 and TGFβ2 between the epithelial and mesenchymal components of 23 ECSs. A loss of epithelial characteristics, including cadherin switching and the acquisition of a mesenchymal phenotype, was accompanied by changes in the profile of miRNA expression and the up‐regulation of all the E‐cadherin repressors analysed. A greater than five‐fold difference in the expression of 14 miRNAs between both neoplastic components was seen. Members of the miR‐200 family were down‐regulated in the mesenchymal part of the ECS. In addition, miR‐23b and miR‐29c, which are involved in the inhibition of mesenchymal markers, and miR‐203, which is involved in the inhibition of cell stemness, were also down‐regulated. Up‐regulated miRNAs included miR‐155, miR‐369‐5p, miR‐370, miR‐450a and miR‐542‐5p. These data suggest that in human ECS, the interplay between transcriptional repressors of E‐cadherin and miRNAs provides a link between EMT‐activation and the maintenance of stemness. Copyright © 2010 Pathological Society of Great Britain and Ireland. Published by John Wiley & Sons, Ltd.
Interaction studies of cysteine with Li+, Na+, K+, Be2+, Mg2+, and Ca2+metal cation complexes
Authors: Shankar R. , Kolandaivel P. , Senthilkumar L. 
Published: October 2010

AbstractThe coordination geometries, electronic features, metal ion affinities, entropies, and the energetics of Li+, Na+, K+, Be2+, Mg2+, and Ca2+metal cations with different possible conformations of cysteine complexes were studied. The complexes were optimized using density functional theory (B3LYP) and second order Moller–Plesset Perturbation (MP2) theory methods using 6‐311 + +G** basis set. The interactions of the metal cations at different nucleophilic sites of cysteine conformations were considered after a careful selection among several binding sites. All the metal cations coordinate with cysteine in a tridentate manner and also the most preferred position for the interaction. It is found that, the overall structural parameters of cysteine are not altered by metal ion substitution, but, the metal ion‐binding site has undergone a noticeable change. All the complexes were characterized by an electrostatic interaction between ligand and metal ions that appears slightly more pronounced for lithium and beryllium metal complexes. The metal ion affinity (MIA) and basis set superposition error (BSSE) corrected interaction energy were also computed for all the complexes. The effect of metal cations on the infrared (IR) stretching vibrational modes of amino NH bond, side chain thiol group SH bond, hydroxyl OH bond, and Carbonyl CO bond in cysteine molecules have also been studied. The nature of the metal ion‐ligand bond and the coordination properties were examined using natural bond order (NBO) at bond critical point (electron density and their Laplacian of electron density) through Atoms in Molecules (AIM) analyses. Copyright © 2010 John Wiley & Sons, Ltd.
Marital satisfaction of advanced prostate cancer survivors and their spousal caregivers: the dyadic effects of physical and mental health
Authors: Zhou Eric S. , Kim Youngmee , Rasheed Mikal , Benedict Catherine , Bustillo Natalie E. , Soloway Mark , Kava Bruce R. , Penedo Frank J. 
Published: October 2010

AbstractObjective: Coping with the physical and mental side effects of diagnosis and treatment for advanced prostate cancer (APC) is a challenge for both survivors and their spousal caregivers. There is a gap in our current understanding of the dyadic adjustment process on marital satisfaction in this population. The current study sought to: (1) document levels of physical and mental health, and marital satisfaction, and (2) evaluate the relationship between physical and mental health with marital satisfaction in this understudied population.Methods: APC survivors who had undergone androgen deprivation therapy within the past year and their spousal caregiver participated in the study (N = 29 dyads). Physical and mental health was assessed using the MOS SF‐36 Health Survey and marital satisfaction was evaluated using the Dyadic Adjustment Scale.Results: The Actor‐Partner Interdependence Model revealed strong relations between physical and mental health with marital satisfaction for both survivor and caregiver (actor effects). Furthermore, caregiver physical and mental health was related with the survivor's marital satisfaction (partner effect).Conclusions: Levels of mental health and marital satisfaction were comparable to community‐based and prostate cancer samples, while physical health was higher. Marital satisfaction between APC survivors and their spousal caregivers may be influenced by both physical and mental health functioning. In particular, APC survivor functioning may affect his marital satisfaction as well as his spousal caregiver's. This has implications for psychosocial interventions for APC dyads. Further evaluation of the complex nature of survivor/caregiver dyadic adjustment in dealing with APC is necessary. Copyright © 2010 John Wiley & Sons, Ltd.
Theoretical study of mechanism of extraction reaction between germylene carbene and its derivatives and thiirane
Authors: Lu Xiu Hui , Che Xin , Shi Le Yi , Han Jun Feng , Xia Lian Zhen 
Published: October 2010

AbstractThe mechanism of the sulfur extraction reaction between singlet germylene carbene and its derivatives [X2GeC: (X = H, F, Cl, CH3)] and thiirane has been investigated with density functional theory, including geometry optimization and vibrational analyses for the involved stationary points on the potential energy surface. The energies of the different conformations are calculated by B3LYP/6‐311G(d,p) method. From the potential energy profile, it can be predicted that the reaction pathway of this kind consists two steps: (1) the two reactants firstly form an intermediate (INT) through a barrier‐free exothermic reaction; (2) the INT then isomerizes to a product via a transition state (TS). This kind reaction has similar mechanism, when the germylene carbene and its derivatives [X2GeC: (X = H, F, Cl, CH3)] and thiirane get close to each other, the shift of 3p lone electron pair of S in thiirane to the 2p unoccupied orbital of C in X2Ge = C: gives a p → p donor–acceptor bond, leading to the formation of INT. As the p → p donor–acceptor bond continues to strengthen (that is the CS bond continues to shorten), the INT generates product (P + C2H4) via TS. It is the substituent electronegativity that mainly affects the extraction reactions. When the substituent electronegativity is greater, the energy barrier is lower, and the reaction rate is greater. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Direct dynamics study on mechanism and kinetics of the biradical self‐reaction of HOO
Authors: Zhang Yue , Zhang Tianlei , Wang Wenliang 
Published: October 2010

AbstractA theoretical study of the mechanism and the kinetics for the hydrogen abstraction reaction of the biradical hydroperoxy radical has been presented at the CCSD(T)/6‐311++G(3d,2p)//CCSD/6‐31+G(d,p) level of theory. Our theoretical calculations suppose a stepwise mechanism involving the formation of a postreactant complex in the triplet and singlet entrance channels. Four transition states of the six‐membered chain complexes (3TS1 and 1TS1) and six‐membered ring complexes (3TS2 and 1TS2) are located at the high dual level CCSD(T)/6‐311++G(3d,2p)//CCSD/6‐31+G(d,p) method. The rate constants of Path 1 ∼ Path 4 at the CCSD(T)/6‐311++G(3d,2p)//CCSD/6‐31+G (d,p) level are calculated by means of the conventional transition state theory (TST) and canonical variational TST without and with small‐curvature tunneling (SCT) correction within the temperature range of 200–2,500 K. The calculated results show that the triplet channel is the dominating reaction channel and Path 2 is found to be the most favorable pathway. The rate constants of Path 2 are in good agreement with the experimental values at the experimentally measured temperatures. Moreover, the variational effect is not obvious in the low temperature range but is not neglectable in the high temperature range. The SCT plays an important role particularly in the low temperature range. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Theoretical study on two types of weak interactions between methylenecyclopropane and XY (X, Y = H, F, Cl, and Br)
Authors: Li Xiaoyan , Meng Lingpeng , Zeng Yanli , Zhang Xueying , Zheng Shijun 
Published: October 2010

AbstractWe present theoretical evidence that the two types of interactions exist in the complexes formed between methylenecyclopropane (MECP) and XY (X, Y = H, F, Cl, and Br). Two seats of XY interacted with MECP are located: (a) is via the pseudo‐π bonding electron pair associated with a CC bond of the cyclopropane ring and (b) is via the typical‐π bonding of electron pair of the CC bond of MECP. These two types of weak interactions are compared based on the calculated geometries, interaction energies, frequency changes, and topological properties of electron density. The integration of electron density over the interatomic surface is found to be a good measure for the strength of weak interaction. Furthermore, the total electron density and separated σ and π electron densities are also computed and discussed in this article. The separated electron density shows σ electron density determined the strength and π electron density influenced the direction of the hydrogen/halogen bond. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
A density functional study of the interaction of dihydrogen with MoN clusters (N = 2–8). Adsorption and dissociation of H2 and cluster reconstruction after desorption
Authors: Granja Faustino Aguilera , Diez Reinaldo Pis 
Published: October 2010

AbstractThe interaction of small MoN clusters (N = 2–8) with H2 is investigated using a GGA version of the density functional theory as implemeted in the SIESTA code. Both the dissociation of H2 and the charge transfer to the metallic clusters are studied in detail to gain insight into the reactive properties of the aggregates in the gas phase. The reconstruction of the clusters after H elimination is also investigated to learn about the possibility of reutilization of the aggregates in future process. Present results indicate that Mo7 is particularly effective in dissociating H2. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
MRCI investigations on dissociation energy and molecular constants of BCl(X1Σ+) radical
Authors: Shi De‐Heng , Liu Hui , Zhang Xiao‐Niu , Sun Jin‐Feng , Liu Yu‐Fang , Zhu Zun‐Lue 
Published: October 2010

AbstractThe equilibrium internuclear separations and harmonic frequencies of the BCl(X1Σ+) radical have been studied using the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in combination with a series of correlation‐consistent basis sets in the valence range. To accurately determine the ground‐state dissociation energy of the radical, the potential energy curve (PEC) is calculated at each basis set over the internuclear distance range from about 0.08 to 2.00 nm so as to affirm that the PEC is completely smooth and convergent. The PECs are all fitted to the Murrell‐Sorbie function form, which are employed to reproduce the spectroscopic parameters, such as ωeχe, αe, Be, and D0. The present D0, De, Re, ωe, ωeχe, αe, and Be obtained at the MRCI/aug‐cc‐pV5Z level of theory with the relativistic corrections are of 5.2906 eV, 5.3429 eV, 0.1713 nm, 845.70 cm−1, 5.3828 cm−1, 0.006684 cm−1, and 0.6860 cm−1, respectively, which almost perfectly conform to the available measurements. The effects on the spectroscopic parameters by the relativistic corrections at different basis sets have been taken into considerations. With the potential determined at the MRCI/aug‐cc‐pV5Z level of theory, which considers the relativistic corrections, a total of 90 vibrational states is predicted when the rotational quantum number J equals zero (J = 0) by numerically solving the radial Schrödinger equation of nuclear motion. For each vibrational state, one vibrational level and corresponding classical turning points, one inertial rotation and six centrifugal distortion constants are determined when J = 0, which are in excellent agreement with the available experimental data. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
A new radial dependent electrostatic algorithm for the evaluation of the electrophilicity indices of the atoms
Authors: Islam Nazmul , Ghosh Dulal C. 
Published: October 2010

AbstractRelying on the ansatz of electrophilicity index of Parr et al., we have derived a new algorithm of evaluating global electrophilicity index of atoms as ω =a(14.4/r) +b(in eV), whereris the absolute or most probable radii of atoms in angstrom, and “a” and “b” are the constants. In deriving the radial dependent electrostatic formula of atomic global electrophilicity index, we have relied on the commonality in the basic philosophy of the origin and the operational significance of these two fundamental descriptors‐the electronegativity and the hardness of atoms in physics and chemistry. The formula is invoked to evaluate the global electrophilicity indices of atoms of 103 elements of the periodic table. The evaluated new set of global electrophilicity indices of atoms is found to satisfy the sine qua non of a reasonable scale of electrophilicity indices of atoms by exhibiting perfect periodicity of periods and groups. The periodicity of the global electrophilicity indices of atoms is straightforward in the derive formula of evaluation of electrophilicity indices of atoms. The results of the present calculation also have strong correlation with the result of Noorizadeh and Shakerzadeh and those of Parr et al. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Theoretical study on the solvent effect of the nitrosyl cation (NO+) generating reaction
Authors: Lian Peng , Lai Wei‐Peng , Cai Hua‐Qiang , Qiu Shaojun , Wang Bo‐Zhou , Lv Jian , Xue Yong‐Qiang 
Published: October 2010

AbstractNitrosyl cation (NO+) generating reaction HONO + H+ → NO+ + H2O has been theoretically investigated by B3LYP and high‐electron‐correlation QCISD methods with 6‐31G (d,p) basis set. The solvent effects on the geometries, reaction path properties, energies, thermodynamic, and kinetic characters in four solvents (benzene, tetrahydrofuran, acetonitrile, and water) have been calculated using self‐consistent reaction field (SCRF) approach with the polarizable continuum model (PCM). The results show that the activation energy barriers and the relative energies of the products are decreased with increase of the polarities of the solvents, and the reaction is favored in polar solvents thermodynamically and kinetically. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011