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https://www.readbyqxmd.com/read/27914354/3d-qsar-predictions-for-%C3%AE-cyclodextrin-binding-constants-using-quantum-mechanically-based-descriptors
#1
Lukas Linden, Kai-Uwe Goss, Satoshi Endo
Binding of organic chemicals to α-cyclodextrin (αCD) is a typical example for host-guest complexation that is influenced by the 3D-structure of both the binding site (host) and the solute (guest). Prediction of the binding constant is challenging and requires a successful representation of the binding site-solute interactions in the 3D-space. In this study, we tested if a 3D quantitative structure activity relationship (3D-QSAR) model with quantum mechanically based local sigma profiles (LSPs) derived from the COSMOsar3D method is capable of predicting αCD binding constants from the most recent literature and how the model performs in comparison to a standard comparative molecular field analysis and to a reference 2D-QSAR...
November 30, 2016: Chemosphere
https://www.readbyqxmd.com/read/27913880/forensic-3d-documentation-of-skin-injuries
#2
Chiara Villa
An accurate and precise documentation of injuries is fundamental in a forensic pathological context. Photographs and manual measurements are taken of all injuries during autopsies, but ordinary photography projects a 3D wound on a 2D space. Using technologies such as photogrammetry, it is possible to create 3D detailed, to-scale, true-color documentation of skin injuries from 2D pictures. A comparison between the measurements of 165 lesions taken during autopsies and on photogrammetrically processed pictures was performed...
December 2, 2016: International Journal of Legal Medicine
https://www.readbyqxmd.com/read/27910837/accurate-and-efficient-representation-of-intramolecular-energy-in-ab-initio-generation-of-crystal-structures-i-adaptive-local-approximate-models
#3
Isaac Sugden, Claire S Adjiman, Constantinos C Pantelides
The global search stage of crystal structure prediction (CSP) methods requires a fine balance between accuracy and computational cost, particularly for the study of large flexible molecules. A major improvement in the accuracy and cost of the intramolecular energy function used in the CrystalPredictor II [Habgood et al. (2015). J. Chem. Theory Comput. 11, 1957-1969] program is presented, where the most efficient use of computational effort is ensured via the use of adaptive local approximate model (LAM) placement...
December 1, 2016: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/27910574/the-development-of-an-improved-streak-tube-for-fusion-diagnostics
#4
J R Howorth, J S Milnes, Y Fisher, A Jadwin, R Boni, P A Jaanimagi
The fusion diagnostic community, including the National Ignition Facility, the Laboratory for Laser Energetics, Megajoule in France, and others require optical recording instruments with precise time resolution covering a dynamic range of many orders of magnitude. In 2012, LLE, Photek, and Sydor Instruments embarked on the re-design of an improved streak tube for fusion diagnostics. As a baseline we started with the Photek ST-Y streak tube which is a member of the RCA design dating back to 1957, because the tube body can accommodate a 35 mm long photocathode, and consequently more fibre coupled diagnostic channels than smaller designs...
November 2016: Review of Scientific Instruments
https://www.readbyqxmd.com/read/27910531/a-micro-scale-plasma-spectrometer-for-space-and-plasma-edge-applications-invited
#5
E E Scime, A M Keesee, M Dugas, S Ellison, J Tersteeg, G Wagner, A Barrie, A Rager, D Elliott
A plasma spectrometer design based on advances in lithography and microchip stacking technologies is described. A series of curved plate energy analyzers, with an integrated collimator, is etched into a silicon wafer. Tests of spectrometer elements, the energy analyzer and collimator, were performed with a 5 keV electron beam. The measured collimator transmission and energy selectivity were in good agreement with design targets. A single wafer element could be used as a plasma processing or fusion first wall diagnostic...
November 2016: Review of Scientific Instruments
https://www.readbyqxmd.com/read/27910484/design-analysis-and-testing-of-kinematic-mount-for-astronomical-observation-instrument-used-in-space-camera
#6
Mingxin An, Lihao Zhang, Shuyan Xu, Jihong Dong
A statically determinate kinematic mount structure is designed for an astronomical observation instrument. The basic principle of the proposed kinematic mount is introduced in detail, including the design principle, its structure, and its degrees of freedom. The compliance equations for the single-axis right circle flexure hinge are deduced, and mathematical models of the compliances of the bipod in the X-axis and Z-axis directions are established. Based on the index requirements, the range of one design parameter (the hinge groove depth, R) for the kinematic mount is determined...
November 2016: Review of Scientific Instruments
https://www.readbyqxmd.com/read/27910372/far-forward-collective-scattering-measurements-by-fir-polarimeter-interferometer-on-j-text-tokamak
#7
P Shi, J Chen, L Gao, Y Liu, H Liu, Y N Zhou, G Zhuang
The multi-channel three-wave polarimeter-interferometer system on J-TEXT tokamak has been exploited to measure far-forward collective scattering from electron density fluctuations. The diagnostic utilizes far infrared lasers operated at 432 μm with 17-channel vertical chords (3 cm chord spacing), covering the entire cross section of plasma. Scattering laser power is measured using a high-sensitivity Schottky planar diode mixer which can also detect polarimetric and interferometric phase simultaneously. The system provides a line-integrated measurement of density fluctuations with maximum measurable wave number: k⊥max ≤ 2 cm(-1) and time response up to 350 kHz...
November 2016: Review of Scientific Instruments
https://www.readbyqxmd.com/read/27909787/test-retest-reliability-of-tibiofemoral-joint-space-width-measurements-made-using-a-low-dose-standing-ct-scanner
#8
Neil A Segal, John Bergin, Andrew Kern, Christian Findlay, Donald D Anderson
OBJECTIVE: To determine the test-retest reliability of knee joint space width (JSW) measurements made using standing CT (SCT) imaging. SUBJECTS AND METHODS: This prospective two-visit study included 50 knees from 30 subjects (66% female; mean ± SD age 58.2 ± 11.3 years; BMI 29.1 ± 5.6 kg/m(2); 38% KL grade 0-1). Tibiofemoral geometry was obtained from bilateral, approximately 20° fixed-flexed SCT images acquired at visits 2 weeks apart. For each compartment, the total joint area was defined as the area with a JSW <10 mm...
December 1, 2016: Skeletal Radiology
https://www.readbyqxmd.com/read/27908158/similarity-measurement-of-lung-masses-for-medical-image-retrieval-using-kernel-based-semisupervised-distance-metric
#9
Guohui Wei, He Ma, Wei Qian, Min Qiu
PURPOSE: To develop a new algorithm to measure the similarity between the query lung mass and reference lung mass data set for content-based medical image retrieval (CBMIR). METHODS: A lung mass data set including 746 mass regions of interest (ROIs) was assembled. Among them, 375 ROIs depicted malignant lesions and 371 depicted benign lesions. Each mass ROI is represented by a vector of 26 texture features. A kernel function was employed to map the original data in input space to a feature space...
December 2016: Medical Physics
https://www.readbyqxmd.com/read/27908103/non-equilibrium-dynamics-from-rpmd-and-cmd
#10
Ralph Welsch, Kai Song, Qiang Shi, Stuart C Althorpe, Thomas F Miller
We investigate the calculation of approximate non-equilibrium quantum time correlation functions (TCFs) using two popular path-integral-based molecular dynamics methods, ring-polymer molecular dynamics (RPMD) and centroid molecular dynamics (CMD). It is shown that for the cases of a sudden vertical excitation and an initial momentum impulse, both RPMD and CMD yield non-equilibrium TCFs for linear operators that are exact for high temperatures, in the t = 0 limit, and for harmonic potentials; the subset of these conditions that are preserved for non-equilibrium TCFs of non-linear operators is also discussed...
November 28, 2016: Journal of Chemical Physics
https://www.readbyqxmd.com/read/27908083/perceptual-thresholds-for-non-ideal-diffuse-field-reverberation
#11
David Romblom, Catherine Guastavino, Philippe Depalle
The objective of this study is to understand listeners' sensitivity to directional variations in non-ideal diffuse field reverberation. An ABX discrimination test was conducted using a semi-spherical 28-loudspeaker array; perceptual thresholds were estimated by systematically varying the level of a segment of loudspeakers for lateral, height, and frontal conditions. The overall energy was held constant using a gain compensation scheme. When compared to an ideal diffuse field, the perceptual threshold for detection is -2...
November 2016: Journal of the Acoustical Society of America
https://www.readbyqxmd.com/read/27908026/resonant-metalenses-for-flexural-waves-in-plates
#12
Andrea Colombi
The dispersion curves of a cluster of closely spaced rods supported by a thin plate are characterised by subwavelength bandgaps and slow group velocities induced by local resonance effects. A recent analytical study [Williams, Roux, Rupin, and Kuperman (2015). Phys. Rev. B 91, 104307], has shown how the slow velocity branch depends, amongst other parameters, on the height of the rods that make up the cluster. Such metamaterial, offering easy-to-tune spatial velocity gradients, is a perfect candidate for building gradient index lenses such as Luneburg, Maxwell, and 90° rotating...
November 2016: Journal of the Acoustical Society of America
https://www.readbyqxmd.com/read/27908025/geometry-of-behavioral-spaces-a-computational-approach-to-analysis-and-understanding-of-agent-based-models-and-agent-behaviors
#13
Martin Cenek, Spencer K Dahl
Systems with non-linear dynamics frequently exhibit emergent system behavior, which is important to find and specify rigorously to understand the nature of the modeled phenomena. Through this analysis, it is possible to characterize phenomena such as how systems assemble or dissipate and what behaviors lead to specific final system configurations. Agent Based Modeling (ABM) is one of the modeling techniques used to study the interaction dynamics between a system's agents and its environment. Although the methodology of ABM construction is well understood and practiced, there are no computational, statistically rigorous, comprehensive tools to evaluate an ABM's execution...
November 2016: Chaos
https://www.readbyqxmd.com/read/27906951/changes-in-neuroglial-activity-in-multiple-spinal-segments-after-caudal-epidural-pulsed-radiofrequency-in-a-rat-model-of-lumbar-disc-herniation
#14
Hee Kyung Cho, Jae Hoon Kang, So-Yeon Kim, Mi-Jung Choi, Se Jin Hwang, Yun-Woo Cho, Sang-Ho Ahn
BACKGROUND: Herniated lumbar discs can induce sciatica by mechanical compression and/or chemical irritation. It was recently reported that neuroglial cellular activity after pulsed radiofrequency (PRF) application to a single dorsal root ganglion (DRG) attenuated neuroglial activity at the corresponding spinal dorsal horn. Recently, caudal epidural PRF has been used to manage neuropathic pain, but evidence of molecular changes after the administration of caudal epidural PRF to attenuate neuropathic pain is lacking, and it has not been determined whether caudal epidural PRF affects neuroglial activity at different spinal levels...
November 2016: Pain Physician
https://www.readbyqxmd.com/read/27904901/effect-of-ticagrelor-on-endothelial-calcium-signalling-and-barrier-function
#15
Dursun Gündüz, Christian Tanislav, Klaus-Dieter Schlüter, Rainer Schulz, Christian Hamm, Muhammad Aslam
The P2Y12 receptor is a Gi-coupled receptor whose activation inhibits adenylyl cyclase and thereby reduces the concentration of intracellular cAMP. Here the hypothesis was tested whether AR-C 66096 or ticagrelor, two direct-acting and reversibly binding P2Y12 receptor antagonists, protect endothelial cell (EC) barrier function by raising intracellular cAMP in ECs. The study was carried out on primary human umbilical vein ECs (HUVECs) and human pulmonary microvascular ECs (hPMECs). AR-C66096 (10 µM) induced a 50 % increase in cAMP in ECs whereas ticagrelor (2-10 µM) had no effect...
December 1, 2016: Thrombosis and Haemostasis
https://www.readbyqxmd.com/read/27903794/accuracy-and-measurement-error-of-the-medial-clear-space-of-the-ankle
#16
Ogheneochuko Metitiri, Mohammad Ghorbanhoseini, David Zurakowski, Mary G Hochman, Ara Nazarian, John Y Kwon
BACKGROUND: Measurement of the medial clear space (MCS) is commonly used to assess deltoid ligament competency and mortise stability when managing ankle fractures. Lacking knowledge of the true anatomic width measured, previous studies have been unable to measure accuracy of measurement. The purpose of this study was to determine MCS measurement error and accuracy and any influencing factors. METHODS: Using 3 normal transtibial ankle cadaver specimens, deltoid and syndesmotic ligaments were transected and the mortise widened and affixed at a width of 6 mm (specimen 1) and 4 mm (specimen 2)...
November 29, 2016: Foot & Ankle International
https://www.readbyqxmd.com/read/27902774/intravenous-treatment-with-a-long-chain-omega-3-lipid-emulsion-provides-neuroprotection-in-a-murine-model-of-ischemic-stroke-a-pilot-study
#17
Dirk Berressem, Konrad Koch, Nicole Franke, Jochen Klein, Gunter P Eckert
Single long-chain omega-3 fatty acids (e.g. docosahexaenoic acid (DHA) or eicosapentaenoic acid (EPA)) are known for their neuroprotective properties associated with ischemic stroke. This pilot study aimed to test the effectiveness of an acute treatment with a long-chain omega-3 lipid emulsion (Omegaven 10%®, OGV) that contains fish oil (DHA 18 mg/ml; EPA 21 mg/ml) and α-tocopherol (0.2 mg/ml) in a transient middle cerebral artery occlusion (MCAO) model of ischemic stroke in mice. For this purpose, female CD-1 mice were anesthetized and subjected to 90 minutes of MCAO...
2016: PloS One
https://www.readbyqxmd.com/read/27900949/prediction-of-cortical-responses-to-simultaneous-electrical-stimulation-of-the-retina
#18
Kerry J Halupka, Mohit N Shivdasani, Shaun L Cloherty, David B Grayden, Yan T Wong, Anthony N Burkitt, Hamish Meffin
OBJECTIVE: Simultaneous electrical stimulation of multiple electrodes has shown promise in diversifying the responses that can be elicited by retinal prostheses compared to interleaved single electrode stimulation. However, the effects of interactions between electrodes are not well understood and clinical trials with simultaneous stimulation have produced inconsistent results. We investigated the effects of multiple electrode stimulation of the retina by developing a model of cortical responses to retinal stimulation...
November 30, 2016: Journal of Neural Engineering
https://www.readbyqxmd.com/read/27898005/validation-and-parameter-sensitivity-tests-for-reconstructing-swell-field-based-on-an-ensemble-kalman-filter
#19
Xuan Wang, Pierre Tandeo, Ronan Fablet, Romain Husson, Lei Guan, Ge Chen
The swell propagation model built on geometric optics is known to work well when simulating radiated swells from a far located storm. Based on this simple approximation, satellites have acquired plenty of large samples on basin-traversing swells induced by fierce storms situated in mid-latitudes. How to routinely reconstruct swell fields with these irregularly sampled observations from space via known swell propagation principle requires more examination. In this study, we apply 3-h interval pseudo SAR observations in the ensemble Kalman filter (EnKF) to reconstruct a swell field in ocean basin, and compare it with buoy swell partitions and polynomial regression results...
November 25, 2016: Sensors
https://www.readbyqxmd.com/read/27896712/applications-of-accelerators-and-radiation-sources-in-the-field-of-space-research-and-industry
#20
REVIEW
Luigi Campajola, Francesco Di Capua
Beyond their important economic role in commercial communications, satellites in general are critical infrastructure because of the services they provide. In addition to satellites providing information which facilitates a better understanding of the space environment and improved performance of physics experiments, satellite observations are also used to actively monitor weather, geological processes, agricultural development and the evolution of natural and man-made hazards. Defence agencies depend on satellite services for communication in remote locations, as well as for reconnaissance and intelligence...
December 2016: Topics in Current Chemistry (Journal)
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