bluuebunny/crossref_metadata_2025_split huggingface dataset:
Assessment of TD‐DFT‐ and TD‐HF‐based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates
Authors: Liu Wenlan , Settels Volker , Harbach Philipp H. P. , Dreuw Andreas , Fink Reinhold F. , Engels Bernd 
Published: April 2011

AbstractThe reliability of linear response approaches such as time‐dependent Hartree–Fock (TD‐HF) and time‐dependent density functional theory (TD‐DFT) for the prediction of the excited state properties of 3,4;9,10‐tetracarboxylic‐perylene‐bisimide (PBI) aggregates is investigated. A dimer model of PBI is investigated as a function of a torsional motion of the monomers, which was shown before to be an important intermolecular coordinate in these aggregates. The potential energy curves of the ground state and the two energetically lowest neutral excited and charge‐transfer (CT) states were obtained with the spin‐component scaling modification of the approximate coupled‐cluster singles‐and‐doubles (SCS‐CC2) method as a benchmark for dispersion corrected TD‐HF and a range of TD‐DFT approaches. The highly accurate SCS‐CC2 results are used to assess the other, computationally less demanding methods. TD‐HF predicts similar potential energy curves and transition dipole moments as SCS‐CC2, as well as the correct order of neutral and CT states. This supports an exciton trapping mechanism, which was found on the basis of TD‐HF data. However, the investigated TD‐DFT methods provide generally the opposite character for the excited states. As a consequence, these TD‐DFT results have unacceptably large errors for optical properties of these dye aggregates. © 2011 Wiley Periodicals, Inc. J Comput Chem 2011
Probing the structural and electronic effects to stabilize nonplanar forms of thioamide derivatives: A computational study
Authors: Kesharwani Manoj K. , Ganguly Bishwajit 
Published: April 2011

AbstractDensity functional calculations have been performed to examine the stability of nonplanar conformations of thioamide derivatives. Electrostatic, orbital, and ring strain effects were invoked to stabilize the nonplanar conformations of thioamide systems 2–7. Electrostatic interactions helped to achieve the twisted forms of thioamide derivatives; however, pyramidal forms predicted to be the global minimum. Negative hyperconjugative type interactions enhanced the stability of the twisted form 4b when compared with the planar form 4a. The influence of ring strain effect to achieve the twisted form of thioamide was observed with azirine ring. The predictions made with B3LYP/cc‐pVDZ+ level of theory was found to be in good agreement with more accurate CBS‐QB3 method. The solvent calculations performed with polarized continuum solvation model suggest that the relative stabilities of the nonplanar forms of thioamide derivatives are in general similar to the gas phase results. The importance of hydrogen bonding interactions between the solvent molecules and thioamide derivatives was observed toward the enhanced stability of twisted forms using a combination of explicit solvent molecules and continuum model. The natural bond orbital analysis confirmed the participation of nN → π*CS delocalizations in the planar forms and corroborated the earlier reports on larger delocalizations in thioamide systems. Furthermore, the influence of electrostatic and ring strain effects on the amide, natural amides, and selenoamide has also been studied. © 2011 Wiley Periodicals, Inc. J Comput Chem 2011
Effects of epidermal growth factor and erythropoietin on Müller glial activation and phenotypic plasticity in the adult mammalian retina
Authors: Nickerson P.E.B. , McLeod M.C. , Myers T. , Clarke D.B. 
Published: April 2011

AbstractRetinal Müller glia have received considerable attention with regard to their potential to function as quiescent retinal precursors. Various activation strategies induce characteristic features of retinal progenitor cells in Müller glia; however, these are often accompanied by hallmark features of reactive gliosis. We investigated the effects of an intravitreal injection of epidermal growth factor (EGF), a known mitogen, and erythropoietin (EPO) on activation and expression of developmental phenotypes within the adult retina. Using thymidine‐analogue labeling as well as immunocytochemical and confocal analyses, we assayed the responses of retinal cells exposed to intravitreal administration of either EGF or EPO. We report that adult Müller glia incorporate bromodeoxyuridine (BrdU) and undergo a process of nuclear translocation to ectopic retinal layers following exposure to EGF. These cells survive within the retina for at least 23 days and express the developmental markers Pax6 and Chx10 as well as nestin and glial fibrillary acidic protein. Furthermore, we demonstrate that cotreatment with EGF and EPO suppresses aspects of EGF‐induced glial reactivity, alters the retinal distribution of BrdU‐positive nuclei, and serves to regulate the expression of developmental phenotypes seen in these cells. These data further our understanding of Müller cell responsiveness to intravitral, combinatorial growth factor treatments. © 2011 Wiley‐Liss, Inc.
Interleukin‐1β stimulates stromal‐derived factor‐1α expression in human subacromial bursa
Authors: Blaine Theodore A. , Cote Mindy A. , Proto Al , Mulcahey Mary , Lee Francis Y. , Bigliani Louis U. 
Published: April 2011

AbstractChemokines produced by synoviocytes of the subacromial bursa are up‐regulated in subacromial bursitis and rotator cuff disease. We hypothesized that SDF‐1α production in bursal synoviocytes may be induced by local cytokines such as interleukin IL‐1β and IL‐6. Subacromial bursa specimens were obtained from patients undergoing shoulder surgery. Bursal specimens were stained with anti‐human antibodies to IL‐1, IL‐6, and SDF‐1α by immunohistochemistry and compared to normal and rheumatoid controls. Bursal cells were also isolated from specimens and cultured. Early passaged cells were then treated with cytokines (IL‐1β and IL‐6) and SDF‐1α expression was measured by ELISA and RT‐PCR. SDF‐1α, IL‐1β, and IL‐6 were expressed at high levels in bursitis specimens from human subacromial bursa compared to normal controls. In cultured bursal synoviocytes, there was a dose‐dependent increase in SDF‐1α production in the supernatants of cells treated with IL‐1β. SDF‐1α mRNA expression was also increased in bursal cells treated with IL‐1β. IL‐6 caused a minimal but not statistically significant increase in SDF‐1α expression. SDF‐1α, IL‐1β, and IL‐6 are expressed in the inflamed human subacromial bursal tissues in patients with subacromial bursitis. In cultured bursal synoviocytes, SDF‐1α gene expression and protein production are stimulated by IL‐1β. IL‐1β produced by bursal syvoviocytes and inflammatory cells in the human subacromial bursa is an important signal in the inflammatory response that occurs in subacromial bursitis and rotator cuff disease. © 2011 Orthopaedic Research Society Published by Wiley Periodicals, Inc. J Orthop Res 29:1695–1699, 2011
The weighted optimal common shape technique improves identification of the hip joint center of rotation in vivo
Authors: Heller Markus O. , Kratzenstein Stefan , Ehrig Rainald M. , Wassilew Georgi , Duda Georg N. , Taylor William R. 
Published: April 2011

AbstractFunctional methods present a promising approach for the identification of skeletal kinematics, but their accuracy is limited by soft tissue artifacts (STAs). We hypothesized that consideration of the nonuniform distribution of STAs across the segment can lead to a significant improvement in the determination of the center of rotation at the hip. Twenty‐four total hip arthroplasty (THA) patients performed repetitions of a star‐arc movement. The location of the hip centers of rotation (CoRs) were estimated from the motion data using the Symmetrical Center of Rotation Estimation (SCoRE), both with and without procedures to minimize the effect of STAs. The precision of the CoR estimations was evaluated using the SCoRE residual, a measure of joint precision. Application of the newly developed weighted Optimal Common Shape Technique (wOCST) achieved the best CoR estimations with a precision of better than 3 mm, while the precision using raw data alone was up to seven times worse. Furthermore, consideration of the nonuniform distribution of STA across the surface of the skin using the wOCST produced an improvement of ∼24% over kinematics data processed using the standard OCST. Functional determination of the CoR at the hip using the newly developed wOCST can now identify the joint CoR with a precision of millimeters. Such approaches therefore offer improved precision in the assessment of skeletal kinematics and may aid in evaluating clinical treatment success and differentiating between therapy outcomes. © 2011 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 29: 1470–1475, 2011
Stem labeling results in different patterns of 14C rhizorespiration and 15N distribution in plants compared to natural assimilation pathways
Authors: Wichern Florian , Andreeva Darima , Joergensen Rainer Georg , Kuzyakov Yakov 
Published: April 2011

AbstractTo investigate C and N rhizodeposition, plants can be 13C‐15N double‐labeled with glucose and urea using a stem‐feeding method (wick method). However, it is unclear how the 13C applied as glucose is released into the soil as rhizorespiration in comparison with the 13C applied as CO2 using a natural uptake pathway. In the present study, we therefore compared the short‐term fate of 14C and 15N in white lupine and pea plants applied either by the wick method or the natural pathways of C and N assimilation. Plants were pulse‐labeled in 14CO2‐enriched atmosphere and 15N urea was applied to the roots (atmosphere–soil) following the natural assimilation pathways, or plants were simultaneously labeled with 14C and 15N by applying a 14C glucose–15N urea solution into the stem using the wick method. Plant development, soil microbial biomass, total rhizorespiration, and distribution of N in plants were not affected by the labeling method used but by plant species. However, the 15N : N ratio in plant parts was significantly (p < 0.05) affected by the labeling method, indicating more homogeneous 15N enrichment of plants labeled via root uptake. After 14CO2 atmosphere labeling of plants, the cumulated 14CO2 release from roots and soil showed the common saturation dynamics. In contrast, after 14C‐glucose labeling by the wick method, the cumulated 14CO2 release increased linearly. These results show that 14C applied as glucose using the wick method is not rapidly transferred to the roots as compared to a short‐term 14CO2 pulse. This is partly due to a slower 14C uptake and partly due to slow distribution within the plant. Consequently, 14C‐glucose application by the wick method is no pulse‐labeling approach. However, the advantages of the wick method for 13C‐15N double labeling for estimating rhizodeposition especially under field conditions requires further methodological research.
The coarse‐soil fraction is the main living space of fungal hyphae in the BhBs horizon of a Podzol
Authors: Koele Nina , Storch Felix , Hildebrand Ernst E. 
Published: April 2011

AbstractIn acidified forest soils, the coarse‐soil fraction is a potential nutrient source. Plant nutrient uptake from the coarse‐soil fraction is aided by ectomycorrhiza. Similarly, (recalcitrant) organic matter (OM) is an important nutrient source largely made plant‐available through (symbiotic) microorganisms, especially in the topsoil. We hypothesized that in a podzol profile, fungal hyphae would concentrate in nutrient hotspots, either OM or the coarse‐soil fraction. Absolute hyphal length, base saturation, and organic‐C content of a Podzol profile were determined in the fine‐earth and coarse‐soil fractions. In the fine‐earth fraction, hyphae were attracted by the organic‐C content and relative high base saturation. In the coarse‐soil fraction of the BhBs horizon, the absolute hyphal length exceeded the hyphal length in the fine earth by factor 3, yet C content and base saturation were lowest. We could not determine to what fungi the hyphae belonged. Most likely ectomycorrhiza, ericoid mycorrhiza and saprotrophic fungi dominate the upper soil layers of this profile and all utilize OM for nutrition. In the deeper mineral horizons and especially in the coarse‐soil fraction, ectomycorrhiza are better adapted than other fungi to harvest nutrients from inorganic sources. Additionally, favorable physical properties may explain the high amount of fungal hyphae in the coarse‐soil fraction of the BhBs horizon. Both the coarse‐soil fraction and deeper mineral soil horizons may play a more active role in microbial nutrient cycling than previously assumed.
A critical appraisal of the premotor symptoms of Parkinson's disease: Potential usefulness in early diagnosis and design of neuroprotective trials
Authors: Lang Anthony E. 
Published: April 2011

AbstractThe neurodegenerative process is well established in Parkinson patients presenting to a physician with early motor signs. There is increasing evidence that a variety of nonmotor features can antedate the typical presentation by many years. As the search for successful disease‐modifying treatment advances, it is logical to consider how this could be applied to patients in the earliest stages of the disease, indeed before motor features develop, with the obvious goal of delaying and even preventing the onset of the motor syndrome. However, many of these nonmotor symptoms are rather nonspecific and are not uncommon in the general population. Being able to identify individuals in whom these features are more likely to represent true premotor Parkinson's disease represents a major challenge. Until widely applicable and reliable biomarkers for the presence of Parkinson's disease‐related pathology are developed (including biomarkers of disease severity and rate of progression), further evaluation of possible premotor features in selected populations will probably serve as the basis for future studies of disease‐modifying therapies. This article will review the current status of premotor symptoms of Parkinson's disease and discuss their potential for early diagnosis and the design of neuroprotective trials. © 2011 Movement Disorder Society
Hepatic steatosis by dietary‐conjugated linoleic acid is accompanied by accumulation of diacylglycerol and increased membrane‐associated protein kinase C ε in mice
Authors: Stout Michael B. , Liu Li‐Fen , Belury Martha A. 
Published: April 2011

AbstractScope: Conjugated linoleic acid reduces weight gain and adipose mass while inducing liver enlargement, hepatic steatosis, and insulin resistance in mice. The objective of this study was to determine if hepatic steatosis induced by conjugated linoleic acid would predict for hepatic diacylglycerol accumulation, increased membrane‐associated protein kinase C ε, and hyperglycemia.Methods and results: Six‐wk‐old C57Bl/6 male mice were fed a high‐saturated fat diet for 3 wk and were then randomized to high‐saturated fat diet with or without conjugated linoleic acid (1.5% wt). Following a 6‐wk intervention, hepatic triacylglycerol, diacylglycerol, membrane‐associated protein kinase C ε, and gluconeogenic gene expression were determined. Fasting glucose was determined at baseline and at the end of the study. Conjugated linoleic acid increased hepatic triacylglycerol and diacylglycerol concentration in association with increased membrane‐associated protein kinase C ε. Diacylglycerol concentration proved to be a better predictor than triacylglycerol concentration for the change from baseline in fasting glucose concentration and final insulin concentration. The increase in diacylglycerol concentration was also associated with increased hepatic gluconeogenic gene expression in conjugated linoleic acid‐treated animals.Conclusion: Our data suggest that conjugated linoleic acid can initiate the pathophysiology responsible for hepatic insulin resistance. Additional studies are needed to determine if the accumulation of hepatic diacylglycerol by conjugated linoleic acid leads to hepatic insulin resistance.
Molecular analysis and protein processing in late‐onset pompe disease patients with low levels of acid α‐glucosidase activity
Authors: Bali Deeksha S. , Tolun Adviye A. , Goldstein Jennifer L. , Dai Jian , Kishnani Priya S. 
Published: April 2011

AbstractIntroduction:Pompe disease (glycogen storage disease type II, acid maltase deficiency) is caused by deficiency of lysosomal acid α‐glucosidase (GAA). A few late‐onset patients have been reported with skin fibroblast GAA activity levels of <2%.Methods:We measured GAA activity in skin fibroblasts from 101 patients with late‐onset Pompe disease. Whenever possible, we performed Western blot analysis and correlated the results with GAA activity and GAA gene mutations.Results:Thirteen patients (13%) had skin fibroblast GAA activity of <1% of normal. Although there was wide genetic heterogeneity, none of these patients carried the common late‐onset mutation c.‐32‐13T>G. We performed Western blot on 11 patients with <1% GAA activity. All produced GAA protein that was at lower levels and/or was abnormally processed.Discussion:There is no common mutation associated with <1% GAA activity in late‐onset Pompe disease patients. Most patients produce unprocessed forms of GAA protein compared with patients with higher GAA activity. Muscle Nerve, 2011
Onset and spreading patterns of upper and lower motor neuron symptoms in amyotrophic lateral sclerosis
Authors: Körner Sonja , Kollewe Katja , Fahlbusch Marion , Zapf Antonia , Dengler Reinhard , Krampfl Klaus , Petri Susanne 
Published: April 2011

AbstractIntroductionThe potential linkage between upper (UMN) and lower motor neuron (LMN) involvement in amyotrophic lateral sclerosis (ALS) has not yet been fully elucidated. There is ongoing discussion as to whether ALS is primarily a disease of UMNs or LMNs.MethodsWe performed a retrospective analysis of 189 ALS patients from our ALS outpatient database to investigate the different spreading patterns of UMN and LMN affection in disease progression in relation to the onset region.ResultsThe body region with the highest UMN involvement at onset in general also had the highest frequency of LMN signs and vice versa. This is in line with the hypothesis of a focal onset of disease, which then spreads to adjacent areas. However, there was a great variation between ALS phenotypes.DiscussionThese observations support the hypothesis of focal damage of a localized group of motor neurons, which then spreads to adjacent motor neurons. Muscle Nerve, 2011
Changes in muscle T2 and tissue damage after downhill running in mdx Mice
Authors: Mathur Sunita , Vohra Ravneet S. , Germain Sean A. , Forbes Sean , Bryant Nathan D. , Vandenborne Krista , Walter Glenn A. 
Published: April 2011

AbstractIntroduction:In this study we compared the effects of downhill or horizontal treadmill running on the magnetic resonance imaging (MRI) transverse relaxation time constant (T2) in mdx mice.Methods:Mice underwent either downhill (n = 11 mdx, n = 6 controls) or horizontal running (n = 9, mdx only) on a treadmill. MRI was conducted prior to exercise, immediately afterward (∽20 minutes), and then 24 and 48 hours after exercise.Results:A higher percentage of pixels with elevated T2 in the lower hindlimb muscles was observed in the mdx mice compared with controls both pre‐exercise (P < 0.001) and at each time‐point after downhill running (P < 0.05), but not with horizontal running. The medial compartment muscles appeared to be the most susceptible to increased T2.Conclusions:Downhill running provides a stimulus for inducing acute changes in muscle T2 in mdx mice. MRI is a non‐invasive approach for examining acute muscle damage and recovery in multiple muscle groups simultaneously. Muscle Nerve, 2010.
Macrophages: A minimally invasive tool for monitoring collagen VI myopathies
Authors: Gualandi Francesca , Curci Rosa , Sabatelli Patrizia , Martoni Elena , Bovolenta Matteo , Maraldi Mario N. , Merlini Luciano , Ferlini And Alessandra 
Published: April 2011

AbstractIntroduction: Collagen VI expression was tested in peripheral blood macrophages from patients with collagen VI–related myopathies and compared with muscle biopsy. Methods: RNA and protein studies were performed in blood macrophages from 5 patients previously diagnosed with either Ullrich congenital muscular dystrophy (UCMD) or Bethlem myopathy (BM). The full spectrum of possible genotypes was considered, including both dominant and recessive UCMD and BM cases. Results: In the dominant BM patient, no collagen VI alterations were detectable in macrophages or muscle biopsy. In the remaining patients, the protein defect caused by the selected mutations, as well as the transcriptional abnormalities, were readily detectable in macrophages, at levels comparable to those observed in muscle biopsy samples and cultured skin fibroblasts. Conclusions: Our data support the suitability of peripheral blood macrophages as a reliable, minimally invasive tool for supplementing or replacing muscle/skin biopsies in the diagnosis and monitoring of collagen VI–related myopathies. Muscle Nerve 44: 80–84, 2011.
Multiple enlarged nerves on neurosonography: An unusual paraneoplastic case
Authors: Leypoldt Frank , Friese Manuel A. , Böhm Josef , Bäumer Tobias 
Published: April 2011

AbstractMultiple nerve enlargements at non‐entrapment sites are usually caused by hereditary or acquired immune‐mediated neuropathies.We describe a case of multifocal hypertrophic mononeuropathies detected by nerve sonography with a clinical picture of progressive mononeuritis multiplex caused by a paraneoplastic syndrome associated with anti‐Hu antibodies. This case illustrates an unusual but important paraneoplastic differential diagnosis of progressive multifocal hypertrophic neuropathies. It emphasizes the role of nerve ultrasound in the diagnostic work‐up of peripheral nervous system disorders. Muscle Nerve, 2011
High prevalence of abnormal glucose regulation in patients presenting for routine coronary angiography
Authors: English CL , Hastings J , Hennessy S , Dinneen SF , Crowley J 
Published: April 2011

AbstractAbnormal glucose metabolism is a known risk factor for coronary artery disease (CAD) and is frequently unrecognised even in patients with acute coronary syndrome. Patients with stable coronary symptoms frequently have multiple risk factors and may have no assessment of glucose regulation. The purpose of this study was to assess the prevalence of impaired glucose tolerance (IGT) and diabetes mellitus (DM) in a group of patients with stable symptoms presenting for coronary angiography. A modified oral glucose tolerance test (OGTT) was performed on 182 unselected patients undergoing elective angiography. Patients with known DM were excluded. Demographic data including cardiovascular risk factors, body mass index (BMI), and history of CAD were recorded. In all, 182 patients with a mean age of 62.1 years (±10.7 years) were studied. Indications for angiography were suspected angina. By WHO criteria an abnormal two‐hour glucose was present in 49% of individuals, with 10.4% of these patients having overt DM. An abnormal two‐hour glucose was seen in 63.2% of patients with significant CAD compared with 40.3% with normal or insignificant disease (p=0.004); 48.9% of patients with IGT or DM had normal fasting plasma glucose (FPG). In 78% of patients, BMI was over 25kg/m2. In this high risk population with multiple risk factors for CAD, previously undetected IGT and overt DM are very common. Almost two‐thirds of patients with significant CAD had abnormal glucose regulation. The use of an FPG test alone may miss a significant number of patients with unrecognised glucose intolerance. Copyright © 2011 John Wiley & Sons.