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https://www.readbyqxmd.com/read/28107751/molecular-modeling-study-of-cp-690550-derivatives-as-jak3-kinase-inhibitors-through-combined-3d-qsar-molecular-docking-and-dynamics-simulation-techniques
#1
Jing Li Wang, Li Ping Cheng, Tian Chi Wang, Wei Deng, Fan Hong Wu
To develop more potent JAK3 kinase inhibitors, a series of CP-690550 derivatives were investigated using combined molecular modeling techniques, such as 3D-QSAR, molecular docking and molecular dynamics (MD). The leave-one-out correlation (q(2)) and non-cross-validated correlation coefficient (r(2)) of the best CoMFA model are 0.715 and 0.992, respectively. The q(2) and r(2) values of the best CoMSIA model are 0.739 and 0.995, respectively. The steric, electrostatic, and hydrophobic fields played important roles in determining the inhibitory activity of CP-690550 derivatives...
January 4, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28106843/underwater-electromagnetic-sensor-networks-part-i-link-characterization
#2
Gara Quintana-Díaz, Pablo Mena-Rodríguez, Iván Pérez-Álvarez, Eugenio Jiménez, Blas-Pablo Dorta-Naranjo, Santiago Zazo, Marina Pérez, Eduardo Quevedo, Laura Cardona, J Joaquín Hernández
Underwater Wireless Sensor Networks (UWSNs) using electromagnetic (EM) technology in marine shallow waters are examined, not just for environmental monitoring but for further interesting applications. Particularly, the use of EM waves is reconsidered in shallow waters due to the benefits offered in this context, where acoustic and optical technologies have serious disadvantages. Sea water scenario is a harsh environment for radiocommunications, and there is no standard model for the underwater EM channel. The high conductivity of sea water, the effect of seabed and the surface make the behaviour of the channel hard to predict...
January 19, 2017: Sensors
https://www.readbyqxmd.com/read/28105916/gpcrs-from-fusarium-graminearum-detection-modeling-and-virtual-screening-the-search-for-new-routes-to-control-head-blight-disease
#3
Emmanuel Bresso, Roberto Togawa, Kim Hammond-Kosack, Martin Urban, Bernard Maigret, Natalia Florencio Martins
BACKGOUND: Fusarium graminearum (FG) is one of the major cereal infecting pathogens causing high economic losses worldwide and resulting in adverse effects on human and animal health. Therefore, the development of new fungicides against FG is an important issue to reduce cereal infection and economic impact. In the strategy for developing new fungicides, a critical step is the identification of new targets against which innovative chemicals weapons can be designed. As several G-protein coupled receptors (GPCRs) are implicated in signaling pathways critical for the fungi development and survival, such proteins could be valuable efficient targets to reduce Fusarium growth and therefore to prevent food contamination...
December 15, 2016: BMC Bioinformatics
https://www.readbyqxmd.com/read/28105848/simplifying-nanowire-hall-effect-characterization-by-using-a-three-probe-device-design
#4
Olof Hultin, Gaute Otnes, Lars Samuelson, Kristian Storm
Electrical characterization of nanowires is a time-consuming and challenging task due to the complexity of single nanowire device fabrication and the difficulty in interpreting the measurements. We present a method to measure Hall effect in nanowires using a three-probe device that is simpler to fabricate than previous four-probe nanowire Hall devices and allows characterization of nanowires with smaller diameter. Extraction of charge carrier concentration from the three-probe measurements using an analytical model is discussed and compared to simulations...
January 20, 2017: Nano Letters
https://www.readbyqxmd.com/read/28104073/af-ablation-guided-by-spatiotemporal-electrogram-dispersion%C3%A2-without-pulmonary-vein-isolation-a-wholly-patient-tailored-approach
#5
Julien Seitz, Clément Bars, Guillaume Théodore, Sylvain Beurtheret, Nicolas Lellouche, Michel Bremondy, Ange Ferracci, Jacques Faure, Guillaume Penaranda, Masatoshi Yamazaki, Uma Mahesh R Avula, Laurence Curel, Sabrina Siame, Omer Berenfeld, André Pisapia, Jérôme Kalifa
BACKGROUND: The use of intracardiac electrograms to guide atrial fibrillation (AF) ablation has yielded conflicting results. OBJECTIVES: The authors evaluated the usefulness of spatiotemporal dispersion, a visually recognizable electric footprint of AF drivers, for the ablation of all forms of AF. METHODS: The authors prospectively enrolled 105 patients admitted for AF ablation. AF was sequentially mapped in both atria with a 20-pole PentaRay catheter...
January 24, 2017: Journal of the American College of Cardiology
https://www.readbyqxmd.com/read/28103954/differential-correlation-for-sequencing-data
#6
Charlotte Siska, Katerina Kechris
BACKGROUND: Several methods have been developed to identify differential correlation (DC) between pairs of molecular features from -omics studies. Most DC methods have only been tested with microarrays and other platforms producing continuous and Gaussian-like data. Sequencing data is in the form of counts, often modeled with a negative binomial distribution making it difficult to apply standard correlation metrics. We have developed an R package for identifying DC called Discordant which uses mixture models for correlations between features and the Expectation Maximization (EM) algorithm for fitting parameters of the mixture model...
January 19, 2017: BMC Research Notes
https://www.readbyqxmd.com/read/28103569/an-intelligent-actuator-fault-reconstruction-scheme-for-robotic-manipulators
#7
Bing Xiao, Shen Yin
This paper investigates a difficult problem of reconstructing actuator faults for robotic manipulators. An intelligent approach with fast reconstruction property is developed. This is achieved by using observer technique. This scheme is capable of precisely reconstructing the actual actuator fault. It is shown by Lyapunov stability analysis that the reconstruction error can converge to zero after finite time. A perfect reconstruction performance including precise and fast properties can be provided for actuator fault...
January 16, 2017: IEEE Transactions on Cybernetics
https://www.readbyqxmd.com/read/28103551/ultrasound-flow-mapping-for-the-investigation-of-crystal-growth
#8
Norman Thieme, Paul Bonisch, Dagmar Meier, Richard Nauber, Lars Buttner, Kaspars Dadzis, Olf Patzold, Lamine Sylla, Jurgen Czarske
A high energy conversion and cost efficiency are keys for the transition to renewable energy sources, e.g. solar cells. The efficiency of multi-crystalline solar cells can be improved by enhancing the understanding of its crystallization process, especially the directional solidification. In this paper, a novel measurement system for the characterization of flow phenomena and solidification processes in low-temperature model experiments on the basis of ultrasound Doppler velocimetry is described. It captures turbulent flow phenomena in two planes with a frame rate of 3...
January 16, 2017: IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control
https://www.readbyqxmd.com/read/28103235/real-time-multiplicative-memory-amplification-mediated-by-whole-cell-scaling-of-synaptic-response-in-key-neurons
#9
Iris Reuveni, Sourav Ghosh, Edi Barkai
Intense spiking response of a memory-pattern is believed to play a crucial role both in normal learning and pathology, where it can create biased behavior. We recently proposed a novel model for memory amplification where the simultaneous two-fold increase of all excitatory (AMPAR-mediated) and inhibitory (GABAAR-mediated) synapses in a sub-group of cells that constitutes a memory-pattern selectively amplifies this memory. Here we confirm the cellular basis of this model by validating its major predictions in four sets of experiments, and demonstrate its induction via a whole-cell transduction mechanism...
January 2017: PLoS Computational Biology
https://www.readbyqxmd.com/read/28102957/rf-safety-assessment-of-a-bilateral-four-channel-transmit-receive-7-tesla-breast-coil-sar-versus-tissue-temperature-limits
#10
Thomas M Fiedler, Mark E Ladd, Andreas K Bitz
PURPOSE: The purpose of this work was to perform an RF safety evaluation for a bilateral four-channel transmit/receive breast coil and to determine the maximum permissible input power for which RF exposure of the subject stays within recommended limits. The safety evaluation was done based on SAR as well as on temperature simulations. In comparison to SAR, temperature is more directly correlated with tissue damage, which allows a more precise safety assessment. The temperature simulations were performed by applying three different blood perfusion models as well as two different ambient temperatures...
January 2017: Medical Physics
https://www.readbyqxmd.com/read/28102953/air-kerma-strength-determination-of-an-hdr-192-ir-source-including-a-geometric-sensitivity-study-of-the-seven-distance-method
#11
Blake R Smith, John A Micka, Manik Aima, Larry A DeWerd, Wesley S Culberson
PURPOSE: To perform an in-air air-kerma strength (SK) calibration of the Bebig model Ir2.A85-2 192Ir high-dose rate (HDR) brachytherapy source manufactured by Mallinckrodt Medical (Westerduinweg, Germany) with the NIST-traceable seven-distance technique established by the University of Wisconsin. A comparison was made between the reference air-kerma rate (RAKR) reported on a certificate from the Physikalisch-Technische Bundesanstalt (Berlin, Germany) (PTB) primary laboratory and the SK determined at the University of Wisconsin Madison Radiation Research Center (UWMRRC)...
January 2017: Medical Physics
https://www.readbyqxmd.com/read/28102951/direct-and-fast-measurement-of-ct-beam-filter-profiles-with-simultaneous-geometrical-calibration
#12
Kai Yang, Xinhua Li, X George Xu, Bob Liu
PURPOSE: To accurately measure the beam filter profiles from a variety of CT scanner models and to provide reference data for Monte Carlo simulations of CT scanners. METHODS: This study proposed a new method to measure CT beam filter profiles using a linear-array x-ray detector (X-Scan 0.8f3-512; Detection Technology Inc., Espoo, Finland) under gantry rotation mode. A robust geometrical calibration approach was developed to determine key geometrical parameters by considering the x-ray focal spot location relative to the linear-array detector and the gantry's angular increment at each acquisition point...
January 2017: Medical Physics
https://www.readbyqxmd.com/read/28102701/the-effect-of-pre-crash-velocity-reduction-on-occupant-response-using-a-human-body-finite-element-model
#13
B Guleyupoglu, J Schap, K D Kusano, F S Gayzik
OBJECTIVE: The objective of this study is to use a validated finite element model of the human body and a certified model of an ATD to evaluate the effect of simulated pre-crash braking on driver kinematics, restraint loads, body loads and computed injury criteria in four commonly-injured body regions. METHODS: The Global Human Body Models Consortium (GHBMC) 50th percentile male occupant (M50-O) and the Humanetics Hybrid-III 50(th) percentile models were gravity settled in the driver position of a generic interior equipped with an advanced three point belt and driver airbag...
January 19, 2017: Traffic Injury Prevention
https://www.readbyqxmd.com/read/28102344/predicting-drug-combination-index-and-simulating-the-network-regulation-dynamics-by-mathematical-modeling-of-drug-targeted-egfr-erk-signaling-pathway
#14
Lu Huang, Yuyang Jiang, Yuzong Chen
Synergistic drug combinations enable enhanced therapeutics. Their discovery typically involves the measurement and assessment of drug combination index (CI), which can be facilitated by the development and applications of in-silico CI predictive tools. In this work, we developed and tested the ability of a mathematical model of drug-targeted EGFR-ERK pathway in predicting CIs and in analyzing multiple synergistic drug combinations against observations. Our mathematical model was validated against the literature reported signaling, drug response dynamics, and EGFR-MEK drug combination effect...
January 19, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28101525/untangling-basal-ganglia-network-dynamics-and-function-role-of-dopamine-depletion-and-inhibition-investigated-in-a-spiking-network-model
#15
Mikael Lindahl, Jeanette Hellgren Kotaleski
The basal ganglia are a crucial brain system for behavioral selection, and their function is disturbed in Parkinson's disease (PD), where neurons exhibit inappropriate synchronization and oscillations. We present a spiking neural model of basal ganglia including plausible details on synaptic dynamics, connectivity patterns, neuron behavior, and dopamine effects. Recordings of neuronal activity in the subthalamic nucleus and Type A (TA; arkypallidal) and Type I (TI; prototypical) neurons in globus pallidus externa were used to validate the model...
November 2016: ENeuro
https://www.readbyqxmd.com/read/28101403/quantitative-assessment-of-hemodynamic-and-structural-characteristics-of-in-vivo-brain-tissue-using-total-diffuse-reflectance-spectrum-measured-in-a-non-contact-fashion
#16
Yinchen Song, Sarahy Garcia, Yisel Frometa, Jessica C Ramella-Roman, Mohammad Soltani, Mohamed Almadi, Jorge J Riera, Wei-Chiang Lin
Here we present a new methodology that investigates the intrinsic structural and hemodynamic characteristics of in vivo brain tissue, in a non-contact fashion, and can be easily incorporated in an intra-operative environment. Within this methodology, relative total diffuse reflectance spectra (RTD(λ)) were acquired from targets using a hybrid spectroscopy imaging system. A spectral interpretation algorithm was subsequently applied to RTD(λ) to retrieve optical properties related to the compositional and structural characteristics of each target...
January 1, 2017: Biomedical Optics Express
https://www.readbyqxmd.com/read/28101402/identification-and-removal-of-laser-induced-noise-in-photoacoustic-imaging-using-singular-value-decomposition
#17
Emma R Hill, Wenfeng Xia, Matthew J Clarkson, Adrien E Desjardins
Singular value decomposition (SVD) was used to identify and remove laser-induced noise in photoacoustic images acquired with a clinical ultrasound scanner. This noise, which was prominent in the radiofrequency data acquired in parallel from multiple transducer elements, was induced by the excitation light source. It was modelled by truncating the SVD matrices so that only the first few largest singular value components were retained, and subtracted prior to image reconstruction. The dependency of the signal amplitude and the number of the largest singular value components used for noise modeling was investigated for different photoacoustic source geometries...
January 1, 2017: Biomedical Optics Express
https://www.readbyqxmd.com/read/28100734/does-the-superior-colliculus-control-perceptual-sensitivity-or-choice-bias-during-attention-evidence-from-a-multialternative-decision-framework
#18
Devarajan Sridharan, Nicholas A Steinmetz, Tirin Moore, Eric I Knudsen
: Distinct networks in the forebrain and the midbrain coordinate to control spatial attention. The critical involvement of the superior colliculus (SC)-the central structure in the midbrain network-in visuospatial attention has been shown by four seminal, published studies in monkeys (Macaca mulatta) performing multialternative tasks. However, due to the lack of a mechanistic framework for interpreting behavioral data in such tasks, the nature of the SC's contribution to attention remains unclear...
January 18, 2017: Journal of Neuroscience: the Official Journal of the Society for Neuroscience
https://www.readbyqxmd.com/read/28100215/a-discrete-event-simulation-model-to-evaluate-the-use-of-community-services-in-the-treatment-of-patients-with-parkinson-s-disease-in-the-united-kingdom
#19
Reda Lebcir, Eren Demir, Raheelah Ahmad, Christos Vasilakis, David Southern
BACKGROUND: The number of people affected by Parkinson's disease (PD) is increasing in the United Kingdom driven by population ageing. The treatment of the disease is complex, resource intensive and currently there is no known cure to PD. The National Health Service (NHS), the public organisation delivering healthcare in the UK, is under financial pressures. There is a need to find innovative ways to improve the operational and financial performance of treating PD patients. The use of community services is a new and promising way of providing treatment and care to PD patients at reduced cost than hospital care...
January 18, 2017: BMC Health Services Research
https://www.readbyqxmd.com/read/28099774/drivers-of-soil-and-tree-carbon-dynamics-in-urban-residential-lawns-a-modeling-approach
#20
T L E Trammell, R V Pouyat, M M Carreiro, I Yesilonis
Soils constitute the largest sink of terrestrial carbon (C), and urban soils have the potential to provide significant soil C storage. Soils in urbanized landscapes experience a multitude of human alterations, such as compaction and management subsidies, that impact soil C dynamics. While field studies may provide data on urban soil C storage, modeling soil C dynamics under various human impact scenarios will provide a basis for identifying drivers of urban soil C dynamics and for predicting the potential for these highly altered soils to store C over time intervals not typically amenable to empirical validation...
January 18, 2017: Ecological Applications: a Publication of the Ecological Society of America
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