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https://www.readbyqxmd.com/read/28820938/multi-scale-simulation-of-receptor-drug-association-kinetics-application-to-neuramidase-inhibitors
#1
Fabian Zeller, Manuel P Luitz, Rainer Bomblies, Martin Zacharias
A detailed understanding of the drug-receptor association process is of fundamental importance for drug design. Due to the long timescales of typical binding kinetics, the atomistic simulation of the ligand traveling from bulk solution into the binding site is still computationally challenging. In this work, we apply a multi-scale approach of combined molecular dynamics (MD) and Brownian dynamics (BD) simulations to investigate association pathway ensembles for the two prominent H1N1 neuraminidase inhibitors oseltamivir and zanamivir...
August 18, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28819991/infliximab-biosimilar-ct-p13-therapy-is-effective-and-safe-in-maintaining-remission-in-crohn-s-disease-and-ulcerative-colitis-experiences-from-a-single-center
#2
Klaudia Farkas, Mariann Rutka, Tamás Ferenci, Ferenc Nagy, Anita Bálint, Renáta Bor, Ágnes Milassin, Anna Fábián, Kata Szántó, Zsuzsanna Végh, Zsuzsanna Kürti, Péter L Lakatos, Zoltán Szepes, Tamás Molnár
BACKGROUND: CT-P13, the first biosimilar monoclonal antibody to infliximab (IFX), has been confirmed to be efficacious in inducing remission in inflammatory bowel diseases (IBD). The aim of this study was to evaluate the long-term efficacy and safety of CT-P13 therapy in Crohn's disease (CD) and ulcerative colitis (UC), and to identify predictors of sustained clinical response during a 54-week CT-P13 treatment period. PATIENTS AND METHODS: Patients with CD and UC, who were administered CT-P13, were prospectively enrolled...
August 18, 2017: Expert Opinion on Biological Therapy
https://www.readbyqxmd.com/read/28818463/ribosomally-synthesised-cyclic-peptides-from-plants-as-drug-leads-and-pharmaceutical-scaffolds
#3
David J Craik, Meng-Han Lee, Fabian B H Rehm, Benjamin Tombling, Benjamin Doffek, Hayden Peacock
Owing to their exceptional stability and favourable pharmacokinetic properties, plant-derived cyclic peptides have recently attracted significant attention in the field of peptide-based drug design. This article describes the three major classes of ribosomally-synthesised plant peptides - the cyclotides, the PawS-derived peptides and the orbitides - and reviews their applications as leads or scaffolds in drug design. These ribosomally-produced peptides have a range of biological activities, including anti-HIV, cytotoxic and immunomodulatory activity...
August 8, 2017: Bioorganic & Medicinal Chemistry
https://www.readbyqxmd.com/read/28817618/national-scale-cropland-mapping-based-on-spectral-temporal-features-and-outdated-land-cover-information
#4
François Waldner, Matthew C Hansen, Peter V Potapov, Fabian Löw, Terence Newby, Stefanus Ferreira, Pierre Defourny
The lack of sufficient ground truth data has always constrained supervised learning, thereby hindering the generation of up-to-date satellite-derived thematic maps. This is all the more true for those applications requiring frequent updates over large areas such as cropland mapping. Therefore, we present a method enabling the automated production of spatially consistent cropland maps at the national scale, based on spectral-temporal features and outdated land cover information. Following an unsupervised approach, this method extracts reliable calibration pixels based on their labels in the outdated map and their spectral signatures...
2017: PloS One
https://www.readbyqxmd.com/read/28815946/model-catalytic-studies-of-novel-liquid-organic-hydrogen-carriers-indole-indoline-and-octahydroindole-on-pt-111
#5
Matthias Schwarz, Philipp Bachmann, Thais Nascimento Silva, Susanne Mohr, Marlene Scheuermeyer, Florian Späth, Udo Bauer, Fabian Düll, Johann Steinhauer, Chantal Hohner, Tibor Döpper, Heshmat Noei, Andreas Stierle, Christian Papp, Hans-Peter Steinrück, Peter Wasserscheid, Andreas Görling, Jörg Libuda
Indole derivatives were recently proposed as potential Liquid Organic Hydrogen Carriers (LOHC) for storage of renewable energies. In this work, we have investigated the adsorption, dehydrogenation and degradation mechanisms in the indole/indoline/octahydroindole system on Pt(111). We have combined infrared reflection absorption spectroscopy (IRAS), X-ray photoelectron spectroscopy (XPS) and density functional (DF) calculations. Indole multilayers show a crystallization transition at 200 K, in which the molecules adopt a strongly tilted orientation, before the multilayer desorbs at 220 K...
August 16, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28815855/solid-state-step-scan-ftir-spectroscopy-of-binuclear-copper-i-complexes
#6
Manuel Zimmer, Fabian Dietrich, Daniel Volz, Stefan Bräse, Markus Gerhards
The electronic ground and excited state structure of two binuclear Cu(I)-NHETPHOS-complexes, which are promising to be implemented in OLEDs (organic light emitting diodes), is investigated by a combination of the time-resolved step-scan FTIR technique and quantum chemical calculations at the DFT level. In contrast to the usual application of step-scan FTIR spectroscopy in solution the herein presented analyses are performed in solid phase, i.e. the Cu(I) complexes are embedded in a KBr matrix (KBr pellet). Applying "solid state" time-resolved step-scan FTIR spectroscopy is of great importance for transition metal complexes, since oftentimes their photophysical properties change when moving from solid to dissolved samples...
August 16, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28813796/feedforward-model-based-arm-weight-compensation-with-the-rehabilitation-robot-armin
#7
Fabian Just, Ozhan Ozen, Stefano Tortora, Robert Riener, Georg Rauter
Highly impaired stroke patients at early stages of recovery are unable to generate enough muscle force to lift the weight of their own arm. Accordingly, task-related training is strongly limited or even impossible. However, as soon as partial or full arm weight support is provided, patients are enabled to perform arm rehabilitation training again throughout an increased workspace. In the literature, the current solutions for providing arm weight support are mostly mechanical. These systems have components that restrict the freedom of movement or entail additional disturbances...
July 2017: IEEE ... International Conference on Rehabilitation Robotics: [proceedings]
https://www.readbyqxmd.com/read/28813710/is-endoscopic-vasectomy-just-a-dream-an-ex-vivo-study-on-feasibility-and-reliability-of-endoluminal-occlusion-of-porcine-vas-deferens
#8
Daniel Schlager, Moritz Maas, Simon Hein, Fabian Adams, Martin Schoenthaler, Bjoern Spittau, Ulrich Wetterauer, Arkadiusz Miernik
INTRODUCTION AND AIM: Surgical vasectomy remains the gold standard for fertility control in men. Endoluminal occlusion of the seminal ducts, thus avoiding an external incision, may become an appealing alternative to this approach. As our group has shown, nontraumatic endoscopic inspection of the seminal ducts is feasible in the human cadaver. We investigated the feasibility and reliability of occlusion using several commercially available medical sealing agents in the porcine vas deferens (VD)...
August 17, 2017: Urologia Internationalis
https://www.readbyqxmd.com/read/28813181/pathway-choice-between-proteasomal-and-autophagic-degradation
#9
Kefeng Lu, Fabian den Brave, Stefan Jentsch
Efficient degradation of abnormal or aggregated proteins is crucial to protect the cell against proteotoxic stress. Selective targeting and disposal of such proteins usually occurs in a ubiquitin-dependent manner by proteasomes and macroautophagy/autophagy. Whereas proteasomes are efficient in degrading abnormal soluble proteins, protein aggregates are typically targeted for degradation by autophagic vesicles. Both processes require ubiquitin-binding receptors, which are targeted to proteasomes via ubiquitin-like domains or to phagophores (the precursors to autophagosomes) via Atg8/LC3 binding motifs, respectively...
August 16, 2017: Autophagy
https://www.readbyqxmd.com/read/28812589/connecting-earth-observation-to-high-throughput-biodiversity-data
#10
Alex Bush, Rahel Sollmann, Andreas Wilting, Kristine Bohmann, Beth Cole, Heiko Balzter, Christopher Martius, András Zlinszky, Sébastien Calvignac-Spencer, Christina A Cobbold, Terence P Dawson, Brent C Emerson, Simon Ferrier, M Thomas P Gilbert, Martin Herold, Laurence Jones, Fabian H Leendertz, Louise Matthews, James D A Millington, John R Olson, Otso Ovaskainen, Dave Raffaelli, Richard Reeve, Mark-Oliver Rödel, Torrey W Rodgers, Stewart Snape, Ingrid Visseren-Hamakers, Alfried P Vogler, Piran C L White, Martin J Wooster, Douglas W Yu
Understandably, given the fast pace of biodiversity loss, there is much interest in using Earth observation technology to track biodiversity, ecosystem functions and ecosystem services. However, because most biodiversity is invisible to Earth observation, indicators based on Earth observation could be misleading and reduce the effectiveness of nature conservation and even unintentionally decrease conservation effort. We describe an approach that combines automated recording devices, high-throughput DNA sequencing and modern ecological modelling to extract much more of the information available in Earth observation data...
June 22, 2017: Nature ecology & evolution
https://www.readbyqxmd.com/read/28812587/iss-observations-offer-insights-into-plant-function
#11
E Natasha Stavros, David Schimel, Ryan Pavlick, Shawn Serbin, Abigail Swann, Laura Duncanson, Joshua B Fisher, Fabian Fassnacht, Susan Ustin, Ralph Dubayah, Anna Schweiger, Paul Wennberg
No abstract text is available yet for this article.
June 22, 2017: Nature ecology & evolution
https://www.readbyqxmd.com/read/28812584/revisiting-the-biodiversity-ecosystem-multifunctionality-relationship
#12
Lars Gamfeldt, Fabian Roger
A recent and prominent claim for the value of biodiversity is its importance for sustaining multiple ecosystem functions. The general idea is intuitively appealing: since all species are to some extent unique, each will be important for a different set of functions. Therefore, as more functions are considered, a greater diversity of species is necessary to sustain all functions simultaneously. However, we show here that the relationship between biodiversity and ecosystem functioning does not change with the number of functions considered...
June 22, 2017: Nature ecology & evolution
https://www.readbyqxmd.com/read/28811219/trinucleotide-repeat-containing-6c-tnrc6c-is-essential-for-microvascular-maturation-during-distal-airspace-sacculation-in-the-developing-lung
#13
Hua Guo, Yana Kazadaeva, Fabian E Ortega, Manjunath N Swamy, Tushar J Desai
GW182 (also known asTNRC6) family members are critically involved in the final effector phase of miRNA-mediated mRNA repression. The three mammalian paralogs, TNRC6a, b and c, are thought to be redundant based on Argonaute (Ago) binding, tethering assays, and RNAi silencing of individual members in cell lines. To test this idea, we generated TNRC6a, b and c knockout mice. TNRC6a mutants die at mid-gestation, while b- and c- deleted mice are born at a Mendelian ratio. However, the majority of TNRC6b and all TNRC6c mutants die within 24 hours after birth, the latter with respiratory failure...
August 12, 2017: Developmental Biology
https://www.readbyqxmd.com/read/28811014/assessing-need-for-pharmacist-involvement-to-improve-care-coordination-for-patients-on-lai-antipsychotics-transitioning-from-hospital-to-home-a-work-system-approach
#14
Olufunmilola Abraham, Michelle N Myers, Amanda L Brothers, Jamie Montgomery, Bryan A Norman, Tanya Fabian
BACKGROUND: The use of Long-Acting Injectable (LAI) antipsychotic medications has increased for patients with Serious Mental Illness (SMI). Care coordination for this population is complex, and pharmacist involvement may improve and support long-term medication adherence and patient outcomes. OBJECTIVES: (1) Examine pharmacists' role in addressing care coordination and adherence challenges for patients taking Long-Acting Injectable (LAI) antipsychotics; and (2) explore patients' medication use experiences with LAI antipsychotics and educational needs...
September 2017: Research in Social & Administrative Pharmacy: RSAP
https://www.readbyqxmd.com/read/28810921/the-role-of-whole-body-computed-tomography-in-the-diagnosis-of-thoracic-injuries-in-severely-injured-patients-a-retrospective-multi-centre-study-based-on-the-trauma-registry-of-the-german-trauma-society-traumaregister-dgu-%C3%A2
#15
Patricia Lang, Martin Kulla, Fabian Kerwagen, Rolf Lefering, Benedikt Friemert, Hans-Georg Palm
BACKGROUND: Thoracic injuries are a leading cause of death in polytrauma patients. Early diagnosis and treatment are of paramount importance. Whole-body computed tomography (WBCT) has largely replaced traditional imaging techniques such as conventional radiographs and focused computed tomography (CT) as diagnostic tools in severely injured patients. It is still unclear whether WBCT has led to higher rates of diagnosis of thoracic injuries and thus to a change in outcomes. METHODS: In a retrospective study based on the trauma registry of the German Trauma Society (TraumaRegister DGU(®)), we analysed data from 16,545 patients who underwent treatment in 59 hospitals between 2002 and 2012 (ISS ≥ 9)...
August 15, 2017: Scandinavian Journal of Trauma, Resuscitation and Emergency Medicine
https://www.readbyqxmd.com/read/28810278/-infections-in-patients-with-home-ventilation
#16
Christian Giesa, Fabian Wolter, Santiago Ewig
In patients with home ventilation, there is a markedly higher probability for lower respiratory infections or pneumonia and severe courses due to comorbidity. Tracheobronchitis and pneumonia are often difficult to distinguish. Tracheobronchitis with pronounced secretion which can't be controlled otherwise can be an indication for antimicrobial therapy.There are no data available in order to establish a recommendation for the initial empiric calculated antimicrobial therapy in patients with home ventilation...
August 2017: Deutsche Medizinische Wochenschrift
https://www.readbyqxmd.com/read/28810182/selenium-increases-hepatic-dna-methylation-and-modulates-one-carbon-metabolism-in-the-liver-of-mice
#17
Bodo Speckmann, Sarah Schulz, Franziska Hiller, Deike Hesse, Fabian Schumacher, Burkhard Kleuser, Jürgen Geisel, Rima Obeid, Tilman Grune, Anna P Kipp
The average intake of the essential trace element selenium (Se) is below the recommendation in most European countries, possibly causing sub-optimal expression of selenoproteins. It is still unclear how a suboptimal Se status may affect health. To mimic this situation, mice were fed one of three physiologically relevant amounts of Se. We focused on the liver, the organ most sensitive to changes in the Se supply indicated by hepatic glutathione peroxidase activity. In addition, liver is the main organ for synthesis of methyl groups and glutathione via one-carbon metabolism...
July 9, 2017: Journal of Nutritional Biochemistry
https://www.readbyqxmd.com/read/28809876/sub-100%C3%A2-%C3%A2-fs-tm-mgwo4-laser-at-2017%C3%A2-%C3%A2-nm-mode-locked-by-a-graphene-saturable-absorber
#18
Yicheng Wang, Weidong Chen, Mark Mero, Lizhen Zhang, Haifeng Lin, Zhoubin Lin, Ge Zhang, Fabian Rotermund, Young Jun Cho, Pavel Loiko, Xavier Mateos, Uwe Griebner, Valentin Petrov
We present the first sub-100 fs bulk solid-state laser in the 2-μm spectral range employing the monoclinic Tm(3+)-dopedMgWO4 crystal as an active medium. By applying a graphene-based saturable absorber and chirped mirrors for dispersion management, stable self-starting mode-locked operation at 2017 nm was achieved. Nearly Fourier-limited pulses as short as 86 fs featuring a bandwidth of 53 nm were generated at a repetition rate of 76 MHz. A pulse energy of 1.1 nJ was achieved at 87 MHz for a pulse duration of 96 fs...
August 15, 2017: Optics Letters
https://www.readbyqxmd.com/read/28809530/steering-surface-reaction-at-specific-sites-with-self-assembly-strategy
#19
Xiong Zhou, Fabian Bebensee, Mingmei Yang, Regine Bebensee, Fang Cheng, Yang He, Qian Shen, Jian Shang, Zhirong Liu, Flemming Besenbacher, Trolle R Linderoth, Kai Wu
To discern the catalytic activity of different active sites, a self-assembly strategy is applied to confine the involved species that are "attached" to specific surface sites. The employed probe reaction system is the Ullmann coupling of 4-bromobiphenyl, C6H5C6H4Br, on an atomically flat Ag(111) surface, which is explored by combined scanning tunneling microscopy, synchrotron X-ray photoelectron spectroscopy, and density functional theory calculations. The catalytic cycle involves the detachment of the Br atom from the initial reactant to form an organometallic intermediate, C6H5C6H4AgC6H4C6H5, which subsequently self-assembles with its central Ag atom residing either on 2-fold bridge or 3-fold hollow sites at full coverage...
August 17, 2017: ACS Nano
https://www.readbyqxmd.com/read/28808475/yacon-smallanthus-sonchifolius-leaf-extract-attenuates-hyperglycemia-and-skeletal-muscle-oxidative-stress-and-inflammation-in-diabetic-rats
#20
Klinsmann Carolo Dos Santos, Bianca Guerra Bueno, Luana Ferreira Pereira, Fabiane Valentini Francisqueti, Mariana Gobbo Braz, Lahis Fernandes Bincoleto, Lilian Xavier da Silva, Ana Lúcia A Ferreira, Ana Cláudia de Melo Stevanato Nakamune, C-Y Oliver Chen, Jeffrey B Blumberg, Camila Renata Corrêa
The effects of hydroethanolic extract of Yacon leaves (HEYL) on antioxidant, glycemic, and inflammatory biomarkers were tested in diabetic rats. Outcome parameters included glucose, insulin, interleukin-6 (IL-6), and hydrophilic antioxidant capacity (HAC) in serum and IL-6, HAC, malondialdehyde (MDA), superoxide dismutase (SOD), catalase (CAT), and glutathione peroxidase (GPx) in soleus. The rats (10/group) were divided as follows: C, controls; C + Y, HEYL treated; DM, diabetic controls; and DM + Y, diabetic rats treated with HEYL...
2017: Evidence-based Complementary and Alternative Medicine: ECAM
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