bluuebunny/crossref_metadata_2025_split huggingface dataset:
The diagnostic challenge of primary dystonia: Evidence from misdiagnosis
Authors: Lalli Stefania , Albanese Alberto 
Published: May 2010

AbstractAlthough the understanding of dystonia has improved in recent years, primary dystonia is still insufficiently recognized and patients may not receive the correct diagnosis, leading to transient or permanent misclassification of their symptoms. We reviewed cases of primary dystonia who were at first misdiagnosed and analyzed the reasons why the correct diagnosis was first missed and later retained. Primary dystonia is misdiagnosed mainly, but not exclusively, in favor of other movement disorders: Parkinson's disease (PD), essential tremor, myoclonus, tics, psychogenic movement disorder (PMD), and even headache or scoliosis. Accounts are more numerous for PD and PMD, where diagnostic tests, such as DAT scan and psychological assessment, support clinical orientation. The correct diagnosis was achieved in all cases following the recognition of inconsistencies in the first judgment and of distinctive clinical features of dystonia. These clues have been collected here and assembled into a diagnostic epitome. © 2010 Movement Disorder Society
Quantitative proteome analysis of detergent‐resistant membranes identifies the differential regulation of protein kinase C isoforms in apoptotic T cells
Authors: Solstad Therese , Bjørgo Elisa , Koehler Christian J. , Strozynski Margarita , Torgersen Knut Martin , Taskén Kjetil , Thiede Bernd 
Published: May 2010

AbstractSeveral lines of evidence suggest that detergent‐resistant membranes (DRMs) (also known as lipid rafts and glycosphingolipid‐enriched microdomains) may have a role in signaling pathways of apoptosis. Here, we developed a method that combines DRMs isolation and methanol/chloroform extraction with stable isotope labeling with amino acids in cell culture‐based quantitative proteome analysis of DRMs from control and cisplatin‐induced apoptotic Jurkat T cells. This approach enabled us to enrich proteins with a pivotal role in cell signaling of which several were found with increased or decreased amounts in DRMs upon induction of apoptosis. Specifically, we show that three isoforms of protein kinase C (PKC) are regulated differently upon apoptosis. Although PKCα which belongs to the group of conventional PKCs is highly up‐regulated in DRMs, the levels of two novel PKCs, PKCη and PKCθ, are significantly reduced. These alterations/differences in PKC regulation are verified by immunoblotting and confocal microscopy. In addition, a specific enrichment of PKCα in apoptotic blebs and buds is shown. Furthermore, we observe an increased expression of ecto‐PKCα as a result of exposure to cisplatin using flow cytometry. Our results demonstrate that in‐depth proteomic analysis of DRMs provides a tool to study differential localization and regulation of signaling molecules important in health and disease.
Can Physiotherapy after Stroke Based on the Bobath Concept Result in Improved Quality of Movement Compared to the Motor Relearning Programme
Authors: Langhammer Birgitta , Stanghelle Johan K. 
Published: May 2010

AbstractBackground and Purpose. The primary aim of the present study was to investigate, based on data from our study in 2000, whether the Bobath approach enhanced quality of movement better than the Motor Relearning Programme (MRP) during rehabilitation of stroke patients.Methods. A randomized controlled stratified trial of acute stroke patients. The patients were treated according to Motor Relearning Programme and Bobath approach and assessed with Motor Assessment Scale, Sødring Motor Evaluation Scale, Nottingham Health Profile and the Barthel Index. A triangulation of the test scores was made in reference to the Movement Quality Model and biomechanical, physiological, psycho‐socio‐cultural, and existential themes.Results. The items arm (p= 0.02–0.04) sitting (p= 0.04) and hand (p= 0.01–0.03) were significantly better in the Motor Relearning Programme group than in the Bobath group, in both Sødring Motor Evaluation Scale and Motor Assessment Scale. Leg function, balance, transfer, walking and stair climbing did not differ between the groups. The Movement Quality Model and the movement qualities biomechanical, physiological and psycho‐socio‐cultural showed higher scoring in the Motor Relearning Programme group, indicating better quality of movement in all items. Regression models established the relationship with significant models of motor performance and self reported physical mobility (adjustedR20.30–0.68,p< 0.0001), energy (adjustedR20.13–0.14,p= 0.03–0.04, emotion (adjustedR20.30–0.38,p< 0.0001) and social interaction (arm function, adjustedR20.25,p= 0.0001).Conclusions. These analyses confirm that task oriented exercises of the Motor Relearning Programme type are preferable regarding quality of movement in the acute rehabilitation of patients with stroke. Copyright © 2010 John Wiley & Sons, Ltd.
A generalized approach to sampling backbone conformations with RosettaDock for CAPRI rounds 13–19
Authors: Sircar Aroop , Chaudhury Sidhartha , Kilambi Krishna Praneeth , Berrondo Monica , Gray Jeffrey J. 
Published: May 2010

AbstractIn CAPRI rounds 13–19, the most native‐like structure predicted by RosettaDock resulted in two high, one medium, and one acceptable accuracy model out of 13 targets. The current rounds of CAPRI were especially challenging with many unbound and homology modeled starting structures. Novel docking methods, including EnsembleDock and SnugDock, allowed backbone conformational sampling during docking and enabled the creation of more accurate models. For Target 32, α‐amylase/subtilisin inhibitor‐subtilisin savinase, we sampled different backbone conformations at an interfacial loop to produce five high‐quality models including the most accurate structure submitted in the challenge (2.1 Å ligand rmsd, 0.52 Å interface rmsd). For Target 41, colicin‐immunity protein, we used EnsembleDock to sample the ensemble of nuclear magnetic resonance (NMR) models of the immunity protein to generate a medium accuracy structure. Experimental data identifying the catalytic residues at the binding interface for Target 40 (trypsin‐inhibitor) were used to filter RosettaDock global rigid body docking decoys to determine high accuracy predictions for the two distinct binding sites in which the inhibitor interacts with trypsin. We discuss our generalized approach to selecting appropriate methods for different types of docking problems. The current toolset provides some robustness to errors in homology models, but significant challenges remain in accommodating larger backbone uncertainties and in sampling adequately for global searches. Proteins 2010. © 2010 Wiley‐Liss, Inc.
New hypotheses about the structure–function of proprotein convertase subtilisin/kexin type 9: Analysis of the epidermal growth factor‐like repeat A docking site using WaterMap
Authors: Pearlstein Robert A. , Hu Qi‐Ying , Zhou Jing , Yowe David , Levell Julian , Dale Bethany , Kaushik Virendar K. , Daniels Doug , Hanrahan Susan , Sherman Woody , Abel Robert 
Published: May 2010

AbstractLDL cholesterol (LDL‐C) is cleared from plasma via cellular uptake and internalization processes that are largely mediated by the low‐density lipoprotein cholesterol receptor (LDL‐R). LDL‐R is targeted for lysosomal degradation by association with proprotein convertase subtilisin‐kexin type 9 (PCSK9). Gain of function mutations in PCSK9 can result in excessive loss of receptors and dyslipidemia. On the other hand, receptor‐sparing phenomena, including loss‐of‐function mutations or inhibition of PCSK9, can lead to enhanced clearance of plasma lipids. We hypothesize that desolvation and resolvation processes, in many cases, constitute rate‐determining steps for protein–ligand association and dissociation, respectively. To test this hypothesis, we analyzed and compared the predicted desolvation properties of wild‐type versus gain‐of‐function mutant Asp374Tyr PCSK9 using WaterMap, a new in silico method for predicting the preferred locations and thermodynamic properties of water solvating proteins (“hydration sites”). We compared these results with binding kinetics data for PCSK9, full‐length LDL‐R ectodomain, and isolated EGF‐A repeat. We propose that the fast kon and entropically driven thermodynamics observed for PCSK9‐EGF‐A binding stem from the functional replacement of water occupying stable PCSK9 hydration sites (i.e., exchange of PCSK9 H‐bonds from water to polar EGF‐A groups). We further propose that the relatively fast koff observed for EGF‐A unbinding stems from the limited displacement of solvent occupying unstable hydration sites. Conversely, the slower koff observed for EGF‐A and LDL‐R unbinding from Asp374Tyr PCSK9 stems from the destabilizing effects of this mutation on PCSK9 hydration sites, with a concomitant increase in the persistence of the bound complex. Proteins 2010. © 2010 Wiley‐Liss, Inc.
Structural comparison and classification of alpha‐helical transmembrane domains based on helix interaction patterns
Authors: Fuchs Angelika , Frishman Dmitrij 
Published: May 2010

AbstractStructural classification of membrane proteins is still in its infancy due to the relative paucity of available three‐dimensional structures compared with soluble proteins. However, recent technological advances in protein structure determination have led to a significant increase in experimentally known membrane protein folds, warranting exploration of the structural universe of membrane proteins. Here, a new and completely membrane protein specific structural classification system is introduced that classifies α‐helical membrane proteins according to common helix architectures. Each membrane protein is represented by a helix interaction graph depicting transmembrane helices with their pairwise interactions resulting from individual residue contacts. Subsequently, proteins are clustered according to similarities among these helix interaction graphs using a newly developed structural similarity score called HISS. As HISS scores explicitly disregard structural properties of loop regions, they are more suitable to capture conserved transmembrane helix bundle architectures than other structural similarity scores. Importantly, we are able to show that a classification approach based on helix interaction similarity closely resembles conventional structural classification databases such as SCOP and CATH implying that helix interactions are one of the major determinants of α‐helical membrane protein folds. Furthermore, the classification of all currently available membrane protein structures into 20 recurrent helix architectures and 15 singleton proteins demonstrates not only an impressive variability of membrane helix bundles but also the conservation of common helix interaction patterns among proteins with distinctly different sequences. Proteins 2010. © 2010 Wiley‐Liss, Inc.
Structural studies of mutant forms of the PQQ‐forming enzyme PqqC in the presence of product and substrate
Authors: Puehringer Sandra , RoseFigura Jordan , Metlitzky Moritz , Toyama Hirohide , Klinman Judith P. , Schwarzenbacher Robert 
Published: May 2010

AbstractPyrroloquinoline quinone [4,5‐dihydro‐4,5‐dioxo‐1H‐pyrrolo[2,3‐f]quinoline‐2,7,9‐tricarboxylic acid (PQQ)] is a bacterial cofactor in numerous alcohol dehydrogenases including methanol dehydrogenase and glucose dehydrogenase. Its biosynthesis in Klebsiella pneumoniae is facilitated by six genes, pqqABCDEF and proceeds by an unknown pathway. PqqC is one of two metal free oxidases of known structure and catalyzes the last step of PQQ biogenesis which involves a ring closure and an eight‐electron oxidation of the substrate [3a‐(2‐amino‐2‐carboxyethyl)‐4,5‐dioxo‐4,5,6,7,8,9‐hexahydroquinoline‐7,9‐dicarboxylic acid (AHQQ)]. PqqC has 14 conserved active site residues, which have previously been shown to be in close contact with bound PQQ. Herein, we describe the structures of three PqqC active site variants, H154S, Y175F, and the double mutant R179S/Y175S. The H154S crystal structure shows that, even with PQQ bound, the enzyme is still in the “open” conformation with helices α5b and α6 unfolded and the active site solvent accessible. The Y175F PQQ complex crystal structure reveals the closed conformation indicating that Y175 is not required for the conformational change. The R179S/Y175S AHQQ complex crystal structure is the most mechanistically informative, indicating an open conformation with a reaction intermediate trapped in the active site. The intermediate seen in R179S/Y175S is tricyclic but nonplanar, implying that it has not undergone oxidation. These studies implicate a stepwise process in which substrate binding leads to the generation of the closed protein conformation, with the latter playing a critical role in O2 binding and catalysis. Proteins 2010. © 2010 Wiley‐Liss, Inc.
Whispering gallery modes in zinc oxide micro‐ and nanowires
Authors: Czekalla Christian , Nobis Thomas , Rahm Andreas , Cao Bingqiang , Zúñiga‐Pérez Jesús , Sturm Chris , Schmidt‐Grund Rüdiger , Lorenz Michael , Grundmann Marius 
Published: May 2010

AbstractOptical whispering gallery mode (WGM) resonances have been observed in zinc oxide micro‐ and nanowire cavities. Using model calculations, the experimentally observed mode spectrum was reproduced. The effect has been observed for wire radii between 100 nm and 10 µm corresponding to angular mode numbers from 1 to about 250. The whispering gallery effect was used to determine the refractive index of the wires as a function of the photon energy and temperature. Under high excitation conditions, WGM lasing was observed. Two methods for calculating the complex resonant modes are presented: a simple plane wave model and the numerical solution of the Helmholtz equation for the given resonator geometry. magnified imageA typical photoluminescence (PL) spectrum showing WGM resonances and (inset) a scanning electron microscopy (SEM) image of a zinc oxide (ZnO) microwire.
Molecular orientations at interfaces by extended polarizable continuum model
Authors: Wang Jing‐Bo , Ma Jian‐Yi , Li Xiang‐Yuan 
Published: May 2010

AbstractThis study presents an investigation into orientation of molecular solutes at the interface of liquid water and other media. The calculation of electrostatic free energy of molecular solute is based on an extension of the polarizable continuum model (PCM) to interfacial system. The extended PCM computational scheme is incorporated with the self‐consistent field procedure which is necessary to obtain more accurate electrostatic free energy and charge density distribution. The computation of non‐electrostatic energy for interfacial system is also realized. Applying the numerical procedure to molecular systems, N,N′‐diethyl‐p‐nitroaniline (DEPNA) at air/water interface and p‐nitrophenol (PNP) at cyclohexane/water interface, the average orientational angles are in reasonable agreement with the experimental results. Taking both the electrostatic and the non‐electrostatic energies into account, the analysis on the energy profiles shows that the electrostatic solvation energy is the dominant factor in determining the orientation angle for PNP, whereas for DEPNA, the orientation angle mainly depends on the cavitation energy. This suggests that, in addition to the electrostatic energy, taking the cavitation energy into account may provide a more complete view when we survey the molecular orientation at interface. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Using neural networks to solve nonlinear differential equations in atomic and molecular physics
Authors: Caetano C. , Reis J. L. , Amorim J. , Lemes M. Ruv , Pino A. Dal 
Published: May 2010

AbstractTo represent the solution of a differential equation by an artificial neural network (ANN) was an idea introduced by Lagaris. Sugawara applied this concept to solve Schrödinger's equation for select systems. We have submitted their method to a new kind of application. Here, for the first time, the approach is applied to the equations derived from density functional theory (DFT). At first, we have tested the procedure for two simple systems: the double harmonic oscillator and the hydrogen atom. The ANN solutions obtained for these simple systems reproduced the analytical results easily. Next, we have moved to the Tomas–Fermi theory and the Kohn–Sham formulation of DFT. In order to show the feasibility of the ANN representation of electronic density, we have solved the Hooke model‐atom and two light atoms: helium and lithium. The ANN results match well with the analytical solution to the Hooke model‐atom and with the numerical solutions for helium and lithium. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
A “classical” trajectory driven nuclear dynamics by a parallelized quantum‐classical approach to a realistic model Hamiltonian of benzene radical cation
Authors: Sardar Subhankar , Paul Amit Kumar , Sharma Rahul , Adhikari Satrajit 
Published: May 2010

AbstractWe explore the workability of a parallelized algorithm of time‐dependent discrete variable representation (TDDVR) methodology formulated by involving “classical” trajectories on each DOF of a multi‐mode multi‐state Hamiltonian to reproduce the population dynamics, photoabsorption spectra and nuclear dynamics of the benzene radical cation. To perform such dynamics, we have used a realistic model Hamiltonian consists of five lowest electronic states (X2E1g, B2E2g, C2A2u, D2E1u, and E2B2u) which are interconnected through several conical intersections with nine vibrational modes. The calculated nuclear dynamics and photoabsorption spectra with the advent of our parallelized TDDVR approach show excellent agreement with the results obtained by multiconfiguration time‐dependent Hartree method and experimental findings, respectively. The major focus of this article is to demonstrate how the “classical” trajectories for the different modes and the “classical” energy functional for those modes on each surface can enlight the time‐dependent feature of nuclear density and its' nodal structure. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Theoretical study of tetrahydrofuran: Comparative investigation of spectroscopic and structural properties between gas and liquid phases
Authors: Tunes da Silva Larissa , dos Santos Politi José Roberto , Gargano Ricardo 
Published: May 2010

AbstractRovibrational spectroscopic constant of tetrahydrofuran (THF) dimer have been calculated starting from three potential energy curves, each one obtained in a different way: (i) by ab initio calculations at MP2/aug‐cc‐pVDZ level; (ii) using Lennard‐Jones liquid parameters available in the literature, and (iii) from the pair obtained through Monte Carlo Simulation of liquid THF. The comparison among these results allowed the characterization of many solvent effect contributions. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Automatic determination of optimal linear drilling trajectories for cochlear access accounting for drill‐positioning error
Authors: Noble Jack H. , Majdani Omid , Labadie Robert F. , Dawant Benoit , Fitzpatrick J. Michael 
Published: May 2010

AbstractBackgroundCochlear implantation is a surgical procedure in which an electrode array is permanently implanted into the cochlea to stimulate the auditory nerve and allow deaf people to hear. Percutaneous cochlear access, a new minimally invasive implantation approach, requires drilling a single linear channel from the skull surface to the cochlea. The focus of this paper addresses a major challenge with this approach, which is the ability to determine, in a pre‐operative CT, a safe and effective drilling trajectory.MethodsA measure of the safety and effectiveness of a given trajectory relative to sensitive structures is derived using a Monte Carlo approach. The drilling trajectory that maximizes this measure is found using an optimization algorithm.ResultsIn tests on 13 ears, the technique was shown to find approximately twice as many acceptable trajectories as those found manually by an experienced surgeon.ConclusionsUsing this method, safe trajectories can be automatically determined quickly and consistently. Copyright © 2010 John Wiley & Sons, Ltd.
High Temperature Mechanical Properties of Micro‐alloyed Carbon Steel in the Mushy Zone
Authors: Guo L. , Li W. , Bobadilla M. , Yao M. , Shen H. 
Published: May 2010

AbstractThe tensile strength of a micro‐alloyed carbon steel in the mushy zone is investigated as well as the influence of temperature, strain rate and thermal histories. The parameters varied comprised thermal histories of both solidifying and reheating type and strain rates from 1 × 10−4 to 1 × 10−2 s−1 were tested using the physical simulation system Gleeble‐1500D. The measured results showed that tensile strength decreased with increasing test temperature in the mushy zone. The tensile strength with solidified type thermal history was lower than that with the reheated type, and the difference of tensile strength derived from the two thermal histories decreased with increasing cooling rate and increasing temperature. The tensile strength decreased with decreasing strain rate in the mushy zone. A viscoplastic constitutive equation with variables of deformation temperature, stress, strain rate, solid fraction and deformation activation energy was constructed. Moreover, the measured thermo‐mechanical parameters, such as zero strength temperature (ZST) and zero ductility temperature (ZDT), were consistent with those predicted according to the corresponding solid fractions.
Crystallization Behaviour of some Steelmaking Slags
Authors: Engström F. , Adolfsson D. , Yang Q. , Samuelsson C. , Björkman B. 
Published: May 2010

AbstractThe present study was aimed at highlighting the final properties of two different steelmaking slags which undergo different cooling rates. The experiments were conducted in laboratory scale using an induction furnace. One of the slags originates from an electric arc furnace (EAF) (high‐alloyed) and the second slag from a basic oxygen furnace (BOF). The treatment of the slag included re‐melting along with different cooling rates. The material collected from the tests was characterized through X‐ray diffraction, scanning electron microscopy as well as thermodynamic calculations which were compared with experimental results, for confirmation. The results indicate that both the EAF and BOF slags show increased reactivity with water, as well as a decrease in crystal size when rapid cooling is applied. The wüstite‐type solid solution (Mg,Fe,Mn)O varies in composition depending on the cooling conditions. Metastable Ca3SiO5 was found in the rapidly‐ cooled BOF slag.
Dissolution of Lime in Synthetic ‘FeO’‐SiO2 and CaO‐‘FeO’‐SiO2 Slags
Authors: Deng T. , Gran J. , Sichen D. 
Published: May 2010

AbstractDissolution of different CaO samples into molten synthetic ‘FeO’‐SiO2 and ‘FeO’‐SiO2‐CaO slags was carried out in a closed tube furnace at 1873 K. The slag was kept stagnant. It was found that the dissolution rate was very fast when CaO rod was dipped into ‘FeO’‐SiO2 slag. In the case of ‘FeO’‐SiO2‐CaO slag, the dissolution of CaO rod in the stagnant slag was retarded after the initial period (2 minutes). Only less than 16 percent CaO reacted with the slag, irrespective of the type of lime. Three phase‐regions were identified in the reacted part of the lime rod by SEM‐EDS analysis. The formation of these regions was explained thermodynamically. A dense layer of 2CaO · SiO2 was found to be responsible for the total stop of the dissolution. It could be concluded that constant removal of the 2CaO · SiO2 layer would be of essence to obtain a high dissolution rate of lime. In this connection, it was found necessary to study the dissolution of lime in moving slag to reach a reliable conclusion regarding the relevance of the reactivity obtained by water ATSM test to the real reactivity of lime in high temperature slag.