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https://www.readbyqxmd.com/read/28744746/a-computational-study-of-anta-and-nto-derivatives
#1
John F Moxnes, Øyvind Frøyland, Tallak Risdal
This work is a study of 5-amino-3-nitro-1,2,4-triazole (ANTA), 3-nitro-1,2,4-triazol-5-one (NTO), and nitrated derivatives of ANTA and NTO. RDX and TNT were studied for comparison. ANTA and NTO are low-sensitive high explosives with detonation properties comparable to 2,4,6-trinitrotoluene (TNT) and 1,3,5-trinitroperhydro-1,3,5-triazine (RDX). We showed previously that nitrated NTO and ANTA compounds, when used in a glycidyl azide polymer (GAP) matrix in rocket propellants, could give impulses above 2600 m/s and that the oxygen balance is positive...
August 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/28743748/design-and-synthesis-of-theranostic-antibiotic-nanodrugs-that-display-enhanced-antibacterial-activity-and-luminescence
#2
Sheng Xie, Sesha Manuguri, Giampiero Proietti, Joakim Romson, Ying Fu, A Ken Inge, Bin Wu, Yang Zhang, Daniel Häll, Olof Ramström, Mingdi Yan
We report the modular formulation of ciprofloxacin-based pure theranostic nanodrugs that display enhanced antibacterial activities, as well as aggregation-induced emission (AIE) enhancement that was successfully used to image bacteria. The drug derivatives, consisting of ciprofloxacin, a perfluoroaryl ring, and a phenyl ring linked by an amidine bond, were efficiently synthesized by a straightforward protocol from a perfluoroaryl azide, ciprofloxacin, and an aldehyde in acetone at room temperature. These compounds are propeller-shaped, and upon precipitation into water, readily assembled into stable nanoaggregates that transformed ciprofloxacin derivatives into AIE-active luminogens...
July 25, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28742362/convective-self-sustained-motion-in-mixtures-of-chemically-active-and-passive-particles
#3
Oleg Shklyaev, Henry Shum, Victor V Yashin, Anna C Balazs
We develop a model to describe the behavior of a system of active and passive particles in solution that can undergo spontaneous self-organization and self-sustained motion. The active particles are uniformly coated with a catalyst that decomposes the reagent in the surrounding fluid. The resulting variations in the fluid density give rise to a convective flow around the active particles. The generated fluid flow, in turn, drives the self-organization of both the active and passive particles into clusters that undergo self-sustained propulsion along the bottom wall of a microchamber...
July 25, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28728821/the-kinetics-and-the-permeation-properties-of-piezo-channels
#4
R Gnanasambandam, P A Gottlieb, F Sachs
Piezo channels are eukaryotic, cation-selective mechanosensitive channels (MSCs), which show rapid activation and voltage-dependent inactivation. The kinetics of these channels are largely consistent across multiple cell types and different stimulation paradigms with some minor variability. No accessory subunits that associate with Piezo channels have been reported. They are homotrimers and each ∼300kD monomer has an N-terminal propeller blade-like mechanosensing module, which can confer mechanosensing capabilities on ASIC-1 (the trimeric non-MSC, acid-sensing ion channel-1) and a C-terminal pore module, which influences conductance, selectivity, and channel inactivation...
2017: Current Topics in Membranes
https://www.readbyqxmd.com/read/28728816/in-touch-with-the-mechanosensitive-piezo-channels-structure-ion-permeation-and-mechanotransduction
#5
J Geng, Q Zhao, T Zhang, B Xiao
Mechanotransduction, the conversion of mechanical forces into biological signals, plays critical roles in various physiological and pathophysiological processes in mammals, such as conscious sensing of touch, pain, and sound, as well as unconscious sensing of blood flow-associated shear stress, urine flow, and bladder distention. Among the various molecules involved in mechanotransduction, mechanosensitive (MS) cation channels have long been postulated to represent one critical class of mechanotransducers that directly and rapidly converts mechanical force into electrochemical signals...
2017: Current Topics in Membranes
https://www.readbyqxmd.com/read/28728815/the-structural-basis-for-sensing-by%C3%A2-the-piezo1-protein
#6
W Li, N Gao, M Yang
Mechanotransduction is one of the processes by which cells sense and convert mechanical stimuli into biological signals. Experimental data from various species have revealed crucial roles for mechanotransduction in organ development and a plethora of physiological activities. Piezo proteins have recently been identified as the long-sought-after mechanically activated cation channels in eukaryotes. The architecture of mouse Piezo1 (mPiezo1) channel determined by cryoelectron microscopic single-particle analysis at medium resolution yielded important insights into the mechanical force sensing mechanism...
2017: Current Topics in Membranes
https://www.readbyqxmd.com/read/28723410/innovative-pmdi-formulations-of-spray-dried-nanoparticles-for-efficient-pulmonary-drug-delivery
#7
Hao-Ying Li, En-Yu Xu
For drug delivery to the lungs, the aerodynamic size of drug particles plays a predominant role in determining the sites of deposition in the airway, and the particles with the size less than 2 microns are highly expected as they will be preferably delivered to the ideal site of alveolar regions. In this paper, a novel platform technology has been developed, where the water (containing pharmaceutically active agents)-in-oil (w/o) microemulsions were spray-dried to generate nanosized drug particles that were able to be homogeneously dispersed in the propellant to form an exceptionally stable suspensions with no precipitates or flocculates during a long time storage...
July 16, 2017: International Journal of Pharmaceutics
https://www.readbyqxmd.com/read/28722825/crystalline-%C3%AF-stack-containing-five-stereoisomers-insights-into-conformational-isomorphism-chirality-inversion-and-disorder
#8
Agnieszka Nowak-Krol, Merle Röhr, David Schmidt, Frank Würthner
An unprecedented crystal packing arrangement of a tetramethoxy-bay-substituted perylene bisimide (PBI) consists of three crystallographically independent molecules, i.e. an achiral (AC) PBI of saddle-shaped geometry along with two pairs of propeller-like twisted (P) and (M)enantiomeric PBI frameworks. All these five conformations are observed within a single π-stack revealing an intriguing packing sequence with an inversion of chirality from P to M via AC. Nudged elastic band calculations for the isolated molecule show that AC is a local minimum of the P to M interconversion path...
July 19, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28722539/an-autophagy-driven-pathway-of-atp-secretion-supports-the-aggressive-phenotype-of-braf-v600e-inhibitor-resistant-metastatic-melanoma-cells
#9
Shaun Martin, Aleksandra M Dudek-Peric, Abhishek D Garg, Heleen Roose, Seyma Demirsoy, Sofie Van Eygen, Freya Mertens, Peter Vangheluwe, Hugo Vankelecom, Patrizia Agostinis
The ingrained capacity of melanoma cells to rapidly evolve towards an aggressive phenotype is manifested by their increased ability to develop drug-resistance, evident in the case of vemurafenib, a therapeutic-agent targeting BRAF(V600E). Previous studies indicated a tight correlation between heightened melanoma-associated macroautophagy/autophagy and acquired Vemurafenib resistance. However, how this vesicular trafficking pathway supports Vemurafenib resistance remains unclear. Here, using isogenic human and murine melanoma cell lines of Vemurafenib-resistant and patient-derived melanoma cells with primary resistance to the BRAF(V600E) inhibitor, we found that the enhanced migration and invasion of the resistant melanoma cells correlated with an enhanced autophagic capacity and autophagosome-mediated secretion of ATP...
July 19, 2017: Autophagy
https://www.readbyqxmd.com/read/28720777/aging-and-rejuvenation-of-active-matter-under-topological-constraints
#10
Liesbeth M C Janssen, Andreas Kaiser, Hartmut Löwen
The coupling of active, self-motile particles to topological constraints can give rise to novel non-equilibrium dynamical patterns that lack any passive counterpart. Here we study the behavior of self-propelled rods confined to a compact spherical manifold by means of Brownian dynamics simulations. We establish the state diagram and find that short active rods at sufficiently high density exhibit a glass transition toward a disordered state characterized by persistent self-spinning motion. By periodically melting and revitrifying the spherical spinning glass, we observe clear signatures of time-dependent aging and rejuvenation physics...
July 18, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28719312/molecular-epidemiology-of-malaria-in-cameroon-and-c%C3%A3-te-d-ivoire-xxxi-kelch-13-propeller-sequences-in-plasmodium-falciparum-isolates-before-and-after-implementation-of-artemisinin-based-combination-therapy
#11
Joseph Allico Djaman, Dagnogo Olefongo, Aristide Berenger Ako, Jocelyne Roman, Vincent Foumane Ngane, Leonardo K Basco, Rachida Tahar
Artemisinin-resistant malaria has not been reported from Africa, but resistance can possibly spread from Asia or arise independently in Africa. The emergence of artemisinin resistance in Africa can be monitored by molecular assay of Kelch 13 (K13) propeller sequences. A total of 251 archived DNA samples of Plasmodium falciparum isolates collected in 2002, 2003, and 2006 in Yaounde, Cameroon, and 47 samples collected in 2006 and 2013 in Abidjan, Côte d'Ivoire, were analyzed for K13-propeller sequence polymorphism...
July 2017: American Journal of Tropical Medicine and Hygiene
https://www.readbyqxmd.com/read/28717530/comparative-and-integrative-analysis-of-rna-structural-profiling-data-current-practices-and-emerging-questions
#12
Krishna Choudhary, Fei Deng, Sharon Aviran
BACKGROUND: Structure profiling experiments provide single-nucleotide information on RNA structure. Recent advances in chemistry combined with application of high-throughput sequencing have enabled structure profiling at transcriptome scale and in living cells, creating unprecedented opportunities for RNA biology. Propelled by these experimental advances, massive data with ever-increasing diversity and complexity have been generated, which give rise to new challenges in interpreting and analyzing these data...
March 2017: Quantitative Biology
https://www.readbyqxmd.com/read/28715279/crystal-structure-of-a-%C3%AE-fructofuranosidase-with-high-transfructosylation-activity-from-aspergillus-kawachii
#13
Mika Nagaya, Miyoko Kimura, Yoshifumi Gozu, Shona Sato, Katsuaki Hirano, Takumi Tochio, Atsushi Nishikawa, Takashi Tonozuka
β-Fructofuranosidases belonging to glycoside hydrolase family (GH) 32 are enzymes that hydrolyze sucrose. Some GH32 enzymes also catalyze transfructosylation to produce fructooligosaccharides. We found that Aspergillus kawachii IFO 4308 β-fructofuranosidase (AkFFase) produces fructooligosaccharides, mainly 1-kestose, from sucrose. We determined the crystal structure of AkFFase. AkFFase is composed of an N-terminal small component, a β-propeller catalytic domain, an α-helical linker, and a C-terminal β-sandwich, similar to other GH32 enzymes...
July 17, 2017: Bioscience, Biotechnology, and Biochemistry
https://www.readbyqxmd.com/read/28714585/mathematical-model-of-collective-cell-migrations-based-on-cell-polarity
#14
Masakazu Akiyama, Takamichi Sushida, Sumire Ishida, Hisashi Haga
Individual cells migrate toward the direction of the cell polarity generated by interior or exterior factors. Under situations without guides such as chemoattractants, they migrate randomly. On the other hand, it has been observed that cell groups lead to systematic collective cell migrations. For example, Dictyostelium discoideum and Madin-Darby canine kidney (epithelial) cells exhibit typical collective cell migration patterns such as uniformly directional migration and rotational migration. In particular, it has been suggested from experimental investigations that rotational migrations are intimately related to morphogenesis of organs and tissues in several species...
July 17, 2017: Development, Growth & Differentiation
https://www.readbyqxmd.com/read/28713718/ergonomics-and-biogeometry-of-perforator-propeller-flaps-in-the-lower-limb-reconstruction
#15
Mir Yasir, Adil Hafeez Wani, Haroon Rashid Zargar
No abstract text is available yet for this article.
May 2017: World Journal of Plastic Surgery
https://www.readbyqxmd.com/read/28713704/the-anterior-interosseus-artery-perforator-flap-anatomical-dissections-and-clinical-study
#16
Nikhil S Panse, Sheetal B Joshi, Parag B Sahasrabudhe, B Bahetee, Pradnya Gurude, Ajay Chandanwale
BACKGROUND: Reconstruction of upper extremity deformities continues to be a challenge to the reconstructive surgeon. Various loco regional, distant and free flaps are available for reconstruction. However, each has its own set of advantages and disadvantages. Of the commonly performed local flaps, radial artery forearm flap, and the posterior interosseus artery flap stand out prominently. Recently, perforator propeller flaps have been used for resurfacing the upper extremity. The anterior interosseus artery perforator flap is an uncommonly used and described flap...
May 2017: World Journal of Plastic Surgery
https://www.readbyqxmd.com/read/28711740/early-manifestations-of-epileptic-encephalopathy-brain-atrophy-and-elevation-of-serum-neuron-specific-enolase-in-a-boy-with-beta-propeller-protein-associated-neurodegeneration
#17
Kyoko Takano, Kazuya Goto, Mitsuo Motobayashi, Keiko Wakui, Rie Kawamura, Tomomi Yamaguchi, Yoshimitsu Fukushima, Tomoki Kosho
Mutations in WDR45 are responsible for beta-propeller protein-associated neurodegeneration (BPAN), which is an X-linked form of neurodegeneration with brain iron accumulation. BPAN mainly affects females and is characterized by seizures and developmental delay or intellectual disability until adolescence or early adulthood, followed by severe dystonia, parkinsonism, and progressive dementia. However, rare male patients have recently been reported with hemizygous germline mutations in WDR45 and severe clinical manifestations, such as epileptic encephalopathies...
July 12, 2017: European Journal of Medical Genetics
https://www.readbyqxmd.com/read/28709359/self-propulsion-and-crossing-statistics-under-random-initial-conditions
#18
M Hubert, M Labousse, S Perrard
We investigate the crossing of an energy barrier by a self-propelled particle described by a Rayleigh friction term. We reveal the existence of a sharp transition in the external force field whereby the amplitude dramatically increases. This corresponds to a saddle point transition in the velocity flow phase space, as would be expected for any type of repulsive force field. We use this approach to rationalize the results obtained by Eddi et al. [Phys. Rev. Lett. 102, 240401 (2009)PRLTAO0031-900710.1103/PhysRevLett...
June 2017: Physical Review. E
https://www.readbyqxmd.com/read/28709335/entropic-multirelaxation-time-lattice-boltzmann-method-for-moving-and-deforming-geometries-in-three-dimensions
#19
B Dorschner, S S Chikatamarla, I V Karlin
Entropic lattice Boltzmann methods have been developed to alleviate intrinsic stability issues of lattice Boltzmann models for under-resolved simulations. Its reliability in combination with moving objects was established for various laminar benchmark flows in two dimensions in our previous work [B. Dorschner, S. Chikatamarla, F. Bösch, and I. Karlin, J. Comput. Phys. 295, 340 (2015)JCTPAH0021-999110.1016/j.jcp.2015.04.017] as well as for three-dimensional one-way coupled simulations of engine-type geometries in B...
June 2017: Physical Review. E
https://www.readbyqxmd.com/read/28709329/empirical-resistive-force-theory-for-slender-biological-filaments-in-shear-thinning-fluids
#20
Emily E Riley, Eric Lauga
Many cells exploit the bending or rotation of flagellar filaments in order to self-propel in viscous fluids. While appropriate theoretical modeling is available to capture flagella locomotion in simple, Newtonian fluids, formidable computations are required to address theoretically their locomotion in complex, nonlinear fluids, e.g., mucus. Based on experimental measurements for the motion of rigid rods in non-Newtonian fluids and on the classical Carreau fluid model, we propose empirical extensions of the classical Newtonian resistive-force theory to model the waving of slender filaments in non-Newtonian fluids...
June 2017: Physical Review. E
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