bluuebunny/crossref_metadata_2025_split huggingface dataset:
New procedure to evaluate aromaticity at the density functional theory, Hartree–Fock, and post‐self‐consistent field levels
Authors: Bao Peng , Yu Zhong‐Heng 
Published: July 2010

AbstractThe spatial exchange interaction, arising from the exchange‐type two‐electron integrals (
$ i_pj_q|i_p^\prime j_q^\prime $) between two different groups P and Q, is another driving force for the delocalization of π‐electrons besides orbital charge‐transfer and exchange interactions. We have developed a new combination program for restricted geometry optimization, in which all of the orbital and spatial interactions among isolated groups were excluded from the localized geometry of a conjugated molecule. This was achieved by deleting particular Fock elements and the 15 types of exchange‐type two‐electron integrals, ensuring that the corresponding π‐electrons are completely localized within their respective groups and the π‐orbitals are fully localized. The extra stabilization energy (ESE) of benzene is −36.3 kcal/mol (B3LYP/6‐31G*), and the level of density functional theory, Hartree–Fock, and post‐self‐consistent field (Møller–Plesset 2, configuration interaction singles and doubles, and singles and doubles coupled‐cluster) and the basis sets have slight effect on the ESE. Based on the comparisons between our procedure, Morokuma's energy decomposition analysis and the block‐localized wave function method, it was confirmed that our program calculates reliable results. The nonaromaticity of acyclic polyenes and antiaromaticity of cyclobutadiene and planar cyclooctatetraene were also estimated. Comparison of the CC single bond lengths in the ground state with its π‐localized geometries showed that shortening of the single bonds in acyclic polyenes and butadiyne should be attributed to different hybridization, demonstrating that the effect of π‐delocalization on single bonds is so small as to be negligible. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011
A fast and accurate algorithm for QTAIM integration in solids
Authors: Otero‐de‐la‐Roza A. , Luaña Víctor 
Published: July 2010

AbstractA new algorithm is presented for the calculation of atomic properties, in the sense of the quantum theory of atoms in molecules. This new method, namedQTREE, applies to solid‐state densities and allows the computation of the atomic properties of all the atoms in the crystal in seconds to minutes. The basis of the method is the recursive subdivision of a symmetry‐reduced wedge of the Wigner‐Seitz cell, which in turn is expressed as a union of tetrahedra, plus the use of β‐spheres to improve the performance. A considerable speedup is thus achieved compared with traditional quadrature‐based schemes, justified by the poor performance of the latter because of the particular features of atomic basins in solids. QTREEcan use both analytical or interpolated densities, calculates all the atomic properties available, and converges to the correct values in the limit of infinite precision. Several gradient path tracing and integration techniques are tested. Basin volumes and charges for a selected set of 11 crystals are determined as a test of the new method. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011
Breathhold time‐resolved three‐directional MR velocity mapping of aortic flow in patients after aortic valve‐sparing surgery
Authors: Liu Xin , Weale Peter , Reiter Gert , Kino Aya , Dill Karin , Gleason Thomas , Carroll Tim , Carr James 
Published: July 2010

AbstractPurposeTo evaluate the utility of breathhold time‐resolved three‐directional MR velocity mapping for quantifying the restoration of normal flow patterns in patients after aortic valve‐sparing surgery.Materials and MethodsBreathhold time‐resolved three‐directional MR velocity mapping was performed on 13 patients with aortic valve‐sparing surgery. Ten healthy volunteers and 12 patients with ascending aortic aneurysm underwent the same MR examination for comparison. Aortic laminar flow, turbulent flow, and the presence of vortical flow in the sinuses of Valsalva were semiquantitatively assessed and statistically compared between the three groups of subjects.ResultsThe average score of laminar flow in the ascending aorta for patients with surgery was not significantly different from that of volunteers (P = 0.210), but was significantly greater than that of patients with aneurysm (P < 0.01). The average score of turbulent flow in patients with surgery was significantly smaller than that of patients with aneurysm (P < 0.01). The presence of systolic vortical flow in the sinuses of Valsalva for patients with surgery was not significantly different from that of healthy volunteers (P = 0.405) and patients with aneurysm (P = 0.238).ConclusionBreathhold time‐resolved three‐directional MR velocity mapping allows for quantifying flow patterns in the aortic root and ascending aorta. Normal laminar flow in the ascending aorta and vortical flow in the sinuses of Valsalva can be restored in patients after aortic valve‐sparing surgery. J. Magn. Reson. Imaging 2009;29:569–575. © 2009 Wiley‐Liss, Inc.
The Researcher's Notebook: Mission and scope
Authors: Wright Thomas A. , Bonett Douglas G. 
Published: July 2010

AbstractOrder and simplification are the first steps toward the mastery of a subject—the actual enemy is the unknown.
Thomas Mann, The Magic Mountain (1924), Ch. 5.

There are three kinds of lies: lies, damned lies, and statistics.

Benjamin Disraeli, Earl of Beaconsfield
Modeling the electrophoresis and transport of peptides: The effective sphere model and complex formation
Authors: Allison Stuart A. , Pei Hongxia , Allen Michelle , Brown Jocelyn , Kim Chang‐Il , Zhen Yang 
Published: July 2010

AbstractModeling the electrophoretic mobility of peptides is examined in this study using a “coarse grained” bead model, or B model for short 8 and also a simpler “effective sphere” (ES) model. A comparison between the B and ES models is carried out for peptide models covering a broad range of ionic strength, peptide charge, and peptide length. At ionic strengths lower than approximately 0.013 M, the B and ES models agree to within a few percent. The ES model is much simpler than the B model and is of particular value in certain applications such as complex formation between peptide and other species in the BGE. The mobility behavior of oligoglycine in a borate buffer at high pH can be accounted for when complex formation is included in modeling.
Water Vapor Permeability of Poly(L‐lactide)/Poly(D‐lactide) Stereocomplexes
Authors: Tsuji Hideto , Tsuruno Tomonori 
Published: July 2010

AbstractPLLA/PDLA blend films with only stereocomplex crystallites as a crystalline species together with pure PLLA and PDLA films with only homo‐crystallites as a crystalline species were prepared, and the effects of enantiomeric polymer blending, crystalline species, and crystallinity on the water vapor permeability were investigated. The WVT coefficient P of PLLA/PDLA blend films was 14–23% lower than that of pure PLLA and PDLA films in the crystallinity Xc range of 0–30%. Amorphous PLLA/PDLA blend films have a much lower P than pure PLLA and PDLA films. The dependence of P on Xc for blend films was stronger for Xc = 0–30% than for Xc = 30–100%. This dependence is discussed using the Nielsen model and the concept of “restricted” (or “restrained”) and “free” amorphous regions.magnified image
Electrospun Hybrid Soy Protein/PVA Fibers
Authors: Cho Daehwan , Nnadi Olivia , Netravali Anil , Joo Yong Lak 
Published: July 2010

AbstractRheological behavior and spinnability of biodegradable materials based on SPI and PVA were studied for the production of electrospun fibers. pH level, processing temperature, and heating time were adjusted to investigate the effects of denaturing of soy protein on the rheology of SPI/PVA solutions. The results show that zero shear viscosity and degree of shear thinning of the SPI solution can be controlled by adjusting pH level and thermal treatment. The continuous production of uniform SPI/PVA fibers was achieved by electrospinning. The presence and amount of soy protein in the electrospun fibers was determined by EMPA and elemental analysis, confirming that the SPI was well incorporated into the PVA and remained in the electrospun fibers.magnified image
Tongue force analysis assesses motor phenotype in premanifest and symptomatic Huntington's disease
Authors: Reilmann Ralf , Bohlen Stefan , Klopstock Thomas , Bender Andreas , Weindl Adolf , Saemann Philipp , Auer Dorothee P. , Ringelstein E. Bernd , Lange Herwig W. 
Published: July 2010

AbstractMotor symptoms in Huntington's Disease (HD) are commonly assessed by the Unified Huntington's Disease Rating Scale‐Total Motor Score (UHDRS‐TMS). However, the UHDRS‐TMS is limited by interrater variability, its categorical nature, and insensitivity in premanifest subjects. More objective and quantitative measures of motor phenotype may complement the use of the UHDRS‐TMS as outcome measure and increase the power and sensitivity of clinical trials. Deficits in tongue protrusion are well acknowledged in HD and constitute a subitem of the UHDRS‐TMS. We, therefore, investigated whether objective and quantitative assessment of tongue protrusion forces (TPF) provides measures that (1) correlate to the severity of motor phenotype detected in the UHDRS‐TMS in symptomatic HD, (2) detect a motor phenotype in premanifest HD gene‐carriers, and (3) exhibit a correlation to the genotype as assessed by a disease burden score (based on CAG‐repeat length and age). Using a precalibrated force transducer, the ability of premanifest gene carriers (n = 15) and subjects with symptomatic HD (n = 20) to generate and maintain isometric TPF at three target force levels (0.25, 0.5, and 1.0 N) was assessed and compared with age‐matched controls (n = 20) in a cross‐sectional study. Measures of variability of TPF and tongue contact time distinguished controls, premanifest, and symptomatic HD groups and correlated to the UHDRS‐TMS and disease burden score, suggesting a strong genotype‐phenotype correlation. Group distinction was most reliable at the lowest target force level. We conclude that assessment of TPF may be a useful objective and quantitative marker of motor dysfunction in premanifest and symptomatic HD. © 2010 Movement Disorder Society
Abnormal cardiac [123I]‐meta‐iodobenzylguanidine uptake in multiple system atrophy
Authors: Nagayama Hiroshi , Ueda Masayuki , Yamazaki Mineo , Nishiyama Yasuhiro , Hamamoto Makoto , Katayama Yasuo 
Published: July 2010

Abstract[123I]‐Meta‐iodobenzylguanidine (MIBG) myocardial scintigraphy is useful for distinguishing multiple system atrophy (MSA) from Parkinson disease. In this study, longitudinal observation using MIBG myocardial scintigraphy was carried out in patients with MSA to evaluate the association of myocardial MIBG uptake with clinical features. A total of 96 MIBG examinations were performed in 52 patients with MSA. The heart/mediastinum (H/M) ratio of MIBG uptake at 240 minutes after injection was below the lower limit in 16 patients with MSA (31.3%). Overall, the H/M ratio correlated with neither disease duration nor severity. In the follow‐up observations, the H/M ratio did not show any specific trends, in contrast with the continuous decrease observed in patients with Parkinson's disease. This data clearly showed that cardiac MIBG uptake cannot necessarily be preserved in patients with MSA and that approximately 30% of patients with MSA showed decreased MIBG uptake without any correlation to disease duration or severity. © 2010 Movement Disorder Society
Evaluation of the DSM‐IV and ICD‐10 criteria for depressive disorders in a community population in Japan using item response theory
Authors: Saito Mari , Iwata Noboru , Kawakami Norito , Matsuyama Yutaka , Ono Yutaka , Nakane Yoshibumi , Nakamura Yoshikazu , Tachimori Hisateru , Uda Hidenori , Nakane Hideyuki , Watanabe Makoto , Naganuma Yoichi , Furukawa Toshiaki A. , Hata Yukihiro , Kobayashi Masayo , Miyake Yuko , Takeshima Tadashi , Kikkawa Takehiko 
Published: July 2010

AbstractThe DSM‐IV and ICD‐10 are both operational diagnostic systems that classify known psychological disorders according to the number of criteria symptoms. Certain discrepancies between the criteria exist and may lead to some inconsistencies in psychiatric research. The purpose of this study was to investigate these differences in the assessment of depression with item response theory (IRT) analyses. The World Mental Health‐Japan (WMHJ) Survey is an epidemiological survey of the general population in Japan. We analyzed data from the WMHJ completed by 353 respondents who had either depressive mood or diminished interest. A two‐parameter logistic model was used to evaluate the characteristics of the symptoms of the DSM‐IV and ICD‐10. IRT analyses revealed that the symptoms about psychomotor activity, worthlessness and self‐reproach were more informative and suggestive of greater severity, while the symptoms about dietary habits were less informative. IRT analyses also revealed that the ICD‐10 seems more sensitive to the mild range of the depression spectrum compared to the DSM‐IV. Although there were some variations in severity among respondents, most of the respondents diagnosed with a severe or moderate depressive episode according to the ICD‐10 were also diagnosed with a major depressive episode according to the DSM‐IV.
An exploration of the prevalence of hypermobility and joint hypermobility syndrome in Omani women attending a hospital physiotherapy service
Authors: Clark Carol J. , Simmonds Jane V. 
Published: July 2010

AbstractBackground and Objectives. Joint hypermobility syndrome (JHS) is an inherited disorder of connective tissue. It presents as a condition in which there are neuromusculoskeletal signs and symptoms, including pain, without the inflammatory component of a joint disease such as rheumatoid arthritis. Re‐attendance in rheumatology clinics, re‐injury and prolonged rehabilitation are also features of JHS. The primary aims of this study were to establish the prevalence of hypermobility and JHS in those attending physiotherapy clinics with neuromusculoskeletal disorders in Oman.Methods. A cross‐sectional case control study design was used. The participant population included Omani women, aged 18–50 years, attending physiotherapy services for musculoskeletal complaints. The comparison population comprised women of a similar age and ethnic origin who were staff at the hospital. The primary outcome measures were the Beighton Score and the Brighton Criteria.Results. A total of 184 subjects were recruited into the study. These consisted of 94 in the participant group and 90 in the comparison group. Hypermobility was recorded in 51% of the participant group and 30% of the comparison group. The number of participants with JHS was 55%, while 21% of the comparison group exhibited features of the JHS phenotype without pain. A significant number of participants with JHS were re‐attending for treatment compared with those without JHS.Conclusions. This study confirms a high prevalence of JHS among subjects with musculoskeletal signs and symptoms and that re‐attendance for physiotherapy treatment is more frequent in subjects with JHS than in those without. Copyright © 2010 John Wiley & Sons, Ltd.
Theoretische Chemie 2006
Authors: Dreuw Andreas 
Published: July 2010

AbstractMit Sorgfalt angewendet, ist die zeitabhängige Dichtefunktionaltheorie ein Verfahren zur Berechnung elektronisch angeregter Zustände, das bei der Interpretation experimenteller Spektren helfen kann. Die Laserkontrolle von chemischen Reaktionen befasst sich immer mehr mit Beispielen aus Biologie und Nanotechnologie. Quantenmechanische und empirische Kraftfeldmethoden sind Werkzeuge zur Aufklärung von Struktur und Dynamik von Biomolekülen.
Anorganische Chemie 2006
Authors: von Hänisch Carsten , Scheschkewitz David 
Published: July 2010

AbstractHauptgruppenelementverbindungen überraschen weiter durch Vielfalt in den Strukturen und Bindungstypen; Moleküle mit Anwendungspotential rücken in den Blickpunkt. Metalle stabilisieren reaktive und aktivieren reaktionsträge Moleküle; Metall‐ komplexe geben Impulse in der Katalyse, der Sensorik und den Materialwissenschaften. Die bioanorganische Chemie nimmt feinste Details biologischer Systeme ins Visier.
Clinical changes during an intervention based on constraint‐induced movement therapy principles on use of the affected arm of a child with obstetric brachial plexus injury: a case report
Authors: Vaz Daniela Virgínia , Mancini Marisa Cotta , do Amaral Maíra Ferreira , de Brito Brandão Marina , de França Drummond Adriana , da Fonseca Sérgio Teixeira 
Published: July 2010

AbstractThe objective of this study was to test the feasibility of a treatment programme based on the elements of constraint‐induced movement therapy (CIMT) to encourage use of the affected arm of a child with obstetric brachial plexus injury (OBP), as well as to document clinical changes observed with this intervention. A 2‐year‐old female child with Erb's palsy had 14 weeks of daily home‐based treatment with 30‐minute sessions planned according to the principles of CIMT. The child was assessed every 2 weeks with the Toddler Arm Use Test. Test scores throughout the intervention period demonstrated improvements in quality of movement, amount of use and willingness to use the affected extremity. The child's mother reported improved ability to perform bimanual activities at home. The results suggest that treatment based on CIMT principles has potential to promote functional gains for children with OBP. Experimental studies should test the effects of this kind of intervention for children with OBP. Copyright © 2010 John Wiley & Sons, Ltd.
High agreement between parental reported inhaled corticosteroid use and pharmacy prescription data
Authors: Koster Ellen S. , Wijga Alet H. , Raaijmakers Jan A.M. , Koppelman Gerard H. , Postma Dirkje S. , Kerkhof Marjan , Hoekstra Maarten O. , de Jongste Johan C. , Smit Henriëtte A. , Brunekreef Bert , Maitland‐van der Zee Anke‐Hilse 
Published: July 2010

AbstractPurposeThis study was conducted to assess the validity of parental reported use of inhaled corticosteroids (ICS) in children.MethodsICS users were identified within the Prevention and Incidence of Asthma and Mite Allergy (PIAMA) birth cohort study and the PIAMA pharmacy sub‐cohort which is nested within the PIAMA study. Complete medication histories were available for the first 8 years of life for children within the PIAMA pharmacy sub‐cohort. Parental reported ICS use was measured by using data from questionnaires. ICS use in the pharmacy records was determined by using the Anatomical Therapeutic Chemical (ATC) codes. The proportion of overall agreement and kappa statistics with their corresponding 95% confidence intervals were calculated to quantify agreement between self‐reported medication use and pharmacy prescription data.ResultsAt all ages overall agreement was very high (>97%) and Cohen's kappa's ranged from 0.80 to 0.88 which also reflects excellent agreement between parental reported use of ICS and pharmacy prescription data.ConclusionsOur finding suggests that parental report of medication use is a reliable source of data to asses ICS use in children. The questionnaire‐based medication data collected within the PIAMA study can be used to study asthma medication use in a large group of children. Copyright © 2010 John Wiley & Sons, Ltd.
Solar based large scale power plants: what is the best option?
Authors: Bensebaa Farid 
Published: July 2010

AbstractThere are very few published data comparing performance and cost of thermal and photovoltaic (PV) based solar power generations. With recent intense technology and business developments there is a need to establish a comparison between these two solar energy options. We have developed a simple model to compare electricity cost using these two options without any additional fuel source of hybridization. Capital along with operation and maintenance (O&M) costs and other parameters from existing large scale solar farms are used to reflect actual project costs. To compete with traditional sources of power generation, solar technologies need to provide dispatchable electric power to respond to demand during peak hours. Different solutions for energy storage are available. In spite of their high capital cost, adding energy storage is considered a better long term solution than hybrid solar systems for large scale power plants. For this reason, a comparison between the two solar options is also provided that include energy storage. Although electricity storage is more expensive than thermal storage, PV power remains a competitive option. Expenses related to O&M in solar thermal plant are about ten times higher than PV, an important factor resulting in higher energy cost. Based on data from proven commercial technologies, this study showed that PV holds a slight advantage even when energy storage is included. Copyright © 2010 Crown in the right of Canada. Published by John Wiley & Sons, Ltd.
Profiling the surfacome of Staphylococcus aureus
Authors: Dreisbach Annette , Hempel Kristina , Buist Girbe , Hecker Michael , Becher Dörte , van Dijl Jan Maarten 
Published: July 2010

AbstractStaphylococcus aureus is a widespread opportunistic pathogen that can cause a wide variety of life‐threatening diseases. Especially for the colonization of human tissues and the development of invasiveness, surface‐exposed proteins are of major importance. In the present studies, we optimized a proteolytic shaving approach to identify those surface‐exposed protein domains – the surfacome – of S. aureus that are accessible to extracellular bio‐macromolecules, for example in the host milieu. Subsequently, this approach was applied to define the surfacomes of four strains with different genetic backgrounds. This resulted in the identification of 96 different proteins. Surprisingly, the overlap between the surfacomes of the four different strains was below 10% and each strain displayed its own characteristic set of surface‐exposed proteins. The data were also evaluated at the peptide level and here we observed a similar phenomenon. From 190 unique peptides only five were commonly found in the four strains. Besides well known cell wall proteins, we also identified some essential proteins, several yet uncharacterized exported proteins and predicted intracellular proteins. These results show for the first time that the cell surface of different S. aureus strains is not only highly variable, but also that the displayed proteins are very heterogeneous.
Androgen receptor signaling induced by supraphysiological doses of dihydrotestosterone in human peripheral blood lymphocytes
Authors: Imperlini Esther , Mancini Annamaria , Spaziani Sara , Martone Domenico , Alfieri Andreina , Gemei Marica , Vecchio Luigi Del , Buono Pasqualina , Orrù Stefania 
Published: July 2010

AbstractAnabolic androgenic steroids, a class of steroid hormones related to testosterone, are natural ligands of androgen receptor (AR), a member of the nuclear receptor superfamily of ligand‐activated transcription factors. AR binds specific DNA elements, known as androgen–response elements. Testosterone, the main male sexual hormone, binds AR directly and indirectly, through conversion into dihydrotestosterone (DHT), its more active metabolite. Anabolic androgenic steroids are frequently detected in the urine of doped athletes; their consumption is also growing among sport amateurs and adolescents. The effects of androgens can differ depending on the target cells and/or tissues. To gain insight into transcription activation mechanisms of AR, we investigated AR protein signaling in human peripheral blood lymphocytes treated with supraphysiological doses of DHT. We performed a comparative proteomic analysis and we identified about 30 differentially expressed proteins. At least five species contained a consensus androgen–response elements sequence in the promoter region of related coding genes. The analysis also revealed that high doses of DHT activate the drug detoxification process, could stimulate an increase in cell motility and exert a prosurvival effect rather than an apoptotic one.