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https://www.readbyqxmd.com/read/28918522/simulations-and-experimental-investigations-of-the-competitive-adsorption-of-ch4-and-co2-on-low-rank-coal-vitrinite
#1
Song Yu, Jiang Bo, Li Jiahong
The mechanism for the competitive adsorption of CH4 and CO2 on coal vitrinite (DV-8, maximum vitrinite reflectance R o,max = 0.58%) was revealed through simulation and experimental methods. A saturated state was reached after absorbing 17 CH4 or 22 CO2 molecules per DV-8 molecule. The functional groups (FGs) on the surface of the vitrinite can be ranked in order of decreasing CH4 and CO2 adsorption ability as follows: [-CH3] > [-C=O] > [-C-O-C-] > [-COOH] and [-C-O-C-] > [-C=O] > [-CH3] > [-COOH]...
September 16, 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/28918311/structural-basis-for-the-potent-and-selective-binding-of-ldn-212854-to-the-bmp-receptor-kinase-alk2
#2
Eleanor Williams, Alex N Bullock
Individuals with the rare developmental disorder fibrodysplasia ossificans progressiva (FOP) experience disabling heterotopic ossification caused by a gain of function mutation in the intracellular region of the BMP type I receptor kinase ALK2, encoded by the gene ACVR1. Small molecule BMP type I receptor inhibitors that block this ossification in FOP mouse models have been derived from the pyrazolo[1,5-a]pyrimidine scaffold of dorsomorphin. While the first derivative LDN-193189 exhibited pan inhibition of BMP receptors, the more recent compound LDN-212854 has shown increased selectivity for ALK2...
September 12, 2017: Bone
https://www.readbyqxmd.com/read/28918042/electronic-structures-of-lna-phosphorothioate-oligonucleotides
#3
Henrik G Bohr, Irene Shim, Cy Stein, Henrik Ørum, Henrik F Hansen, Troels Koch
Important oligonucleotides in anti-sense research have been investigated in silico and experimentally. This involves quantum mechanical (QM) calculations and chromatography experiments on locked nucleic acid (LNA) phosphorothioate (PS) oligonucleotides. iso-potential electrostatic surfaces are essential in this study and have been calculated from the wave functions derived from the QM calculations that provide binding information and other properties of these molecules. The QM calculations give details of the electronic structures in terms of e...
September 15, 2017: Molecular Therapy. Nucleic Acids
https://www.readbyqxmd.com/read/28917725/a-computational-approach-for-phenotypic-comparisons-of-cell-populations-in-high-dimensional-cytometry-data
#4
Ludovic Platon, David Pejoski, Guillaume Gautreau, Brice Targat, Roger Le Grand, Anne-Sophie Beignon, Nicolas Tchitchek
BACKGROUND: Cytometry is an experimental technique used to measure molecules expressed by cells at a single cell resolution. Recently, several technological improvements have made possible to increase greatly the number of cell markers that can be simultaneously measured. Many computational methods have been proposed to identify clusters of cells having similar phenotypes. Nevertheless, only a limited number of computational methods exist to compare the phenotypes of the cell clusters identified by different clustering approaches...
September 13, 2017: Methods: a Companion to Methods in Enzymology
https://www.readbyqxmd.com/read/28917284/neurosurgical-applications-of-high-intensity-focused-ultrasound-with-magnetic-resonance-thermometry
#5
REVIEW
Rivka R Colen, Iman Sahnoune, Jeffrey S Weinberg
Magnetic resonance guided focused ultrasound surgery (MRgFUS) has potential noninvasive effects on targeted tissue. MRgFUS integrates MRI and focused ultrasound surgery (FUS) into a single platform. MRI enables visualization of the target tissue and monitors ultrasound-induced effects in near real-time during FUS treatment. MRgFUS may serve as an adjunct or replace invasive surgery and radiotherapy for specific conditions. Its thermal effects ablate tumors in locations involved in movement disorders and essential tremors...
October 2017: Neurosurgery Clinics of North America
https://www.readbyqxmd.com/read/28917122/structure-determination-based-on-continuous-diffraction-from-macromolecular-crystals
#6
REVIEW
Henry N Chapman, Petra Fromme
Bright and coherent X-ray sources, such free-electron lasers, have spurred large activities in developing new methods to obtain the structures of biological macromolecules. In particular, single-molecule diffraction is highly desired, as it would abolish the need for crystallization. It provides considerably more diffraction intensity information than needed to solve a structure, unlike crystal diffraction, which is usually insufficient for direct phasing. To overcome the challenge of weak scattering signals of single molecules, the direct phasing approaches in coherent diffractive imaging have been combined with crystals in several imaginative ways...
September 13, 2017: Current Opinion in Structural Biology
https://www.readbyqxmd.com/read/28916832/design-of-multivalent-inhibitors-for-preventing-cellular-uptake
#7
Veronika Schubertová, Francisco J Martinez-Veracoechea, Robert Vácha
Cellular entry, the first crucial step of viral infection, can be inhibited by molecules adsorbed on the virus surface. However, apart from using stronger affinity, little is known about the properties of such inhibitors that could increase their effectiveness. Our simulations showed that multivalent inhibitors can be designed to be much more efficient than their monovalent counterparts. For example, for our particular simulation model, a single multivalent inhibitor spanning 5 to 6 binding sites is enough to prevent the uptake compared to the required 1/3 of all the receptor binding sites needed to be blocked by monovalent inhibitors...
September 15, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28916809/thermoelectricity-in-vertical-graphene-c60-graphene-architectures
#8
Qingqing Wu, Hatef Sadeghi, Víctor M García-Suárez, Jaime Ferrer, Colin J Lambert
Recent studies of single-molecule thermoelectricity have identified families of high-performance molecules. However, in order to translate this discovery into practical thin-film energy-harvesting devices, there is a need for an understanding of the fundamental issues arising when such junctions are placed in parallel. This is relevant because controlled scalability might be used to boost electrical and thermoelectric performance over the current single-junction paradigm. As a first step in this direction, we investigate here the properties of two C60 molecules placed in parallel and sandwiched between top and bottom graphene electrodes...
September 15, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28916665/integrin-%C3%AE-4-overexpression-on-rat-mesenchymal-stem-cells-enhances-transmigration-and-reduces-cerebral-embolism-after-intracarotid-injection
#9
Li-Li Cui, Franziska Nitzsche, Evgeny Pryazhnikov, Marina Tibeykina, Laura Tolppanen, Jussi Rytkönen, Tuulia Huhtala, Jing-Wei Mu, Leonard Khiroug, Johannes Boltze, Jukka Jolkkonen
BACKGROUND AND PURPOSE: Very late antigen-4 (integrin α4β1)/vascular cell adhesion molecule-1 mediates leukocyte trafficking and transendothelial migration after stroke. Mesenchymal stem cells (MSCs) typically express integrin β1 but insufficient ITGA4 (integrin α4), which limits their homing after intravascular transplantation. We tested whether ITGA4 overexpression on MSCs increases cerebral homing after intracarotid transplantation and reduces MSC-borne cerebral embolism. METHODS: Rat MSCs were lentivirally transduced to overexpress ITGA4...
September 15, 2017: Stroke; a Journal of Cerebral Circulation
https://www.readbyqxmd.com/read/28916435/a-novel-electrochemical-immunosensor-based-on-ito-modified-by-carboxyl-ended-silane-agent-for-ultrasensitive-detection-of-mage-1-in-human-serum
#10
Aslı Gündoğdu, Elif Burcu Aydın, Mustafa Kemal Sezgintürk
A new, low-cost electrochemical immunosensor was developed for rapid detection of Melanoma-associated antigen 1 (MAGE-1), a cancer biomarker. The fabrication procedure of immunosensor was based on the covalent immobilization of anti-MAGE-1, biorecognition molecule, on ITO electrode by carboxyethylsilanetriol (CTES) monolayer. The biosensing MAGE-1 antigen was monitored by using electrochemical impedance spectroscopy (EIS) and cyclic voltammetry (CV) technique. Apart from these techniques, single frequency impedance (SFI) was used for investigation of antibody-antigen interactions...
September 12, 2017: Analytical Biochemistry
https://www.readbyqxmd.com/read/28916321/analysis-of-resistance-genes-in-pan-resistant-myroides-odoratimimus-clinical-strain-pr63039-using-whole-genome-sequencing
#11
Desong Ming, Qing-Qing Chen, Xiao-Tin Chen
To clarify the antibiotic resistance mechanisms of Myroides odoratimimus, pan-resistant M. odoratimimus strain PR63039 was isolated and its genome sequenced and analyzed. Antimicrobial susceptibility testing was conducted using the Kirby-Bauer disk diffusion method, and the Phoenix-100 Automated Microbiology System with a NMIC/ID-4 panel including aminoglycosides, β-lactams, polypeptides, quinolones, sulfonamides, chloramphenicols, and tetracyclines. Single-molecule real-time whole genome sequencing was conducted using the PacBio RSII system, and genome annotation was performed using RAST and IMG ER...
September 12, 2017: Microbial Pathogenesis
https://www.readbyqxmd.com/read/28916096/the-preparation-of-a-poly-pentaerythritol-tetraglycidyl-ether-co-poly-ethylene-imine-organic-monolithic-capillary-column-and-its-application-in-hydrophilic-interaction-chromatography-for-polar-molecules
#12
Ye Chen, Yan Shu, Zihui Yang, Xumei Lv, Wangming Tan, Yingzhuang Chen, Ming Ma, Bo Chen
An easy single-step thermal treatment "one-pot" approach for the preparation of poly (pentaerythritol tetraglycidyl ether-co-poly ethylene imine) organic monolithic capillary columns was developed successfully. The column was prepared by the epoxy-amine ring-opening polymerization of pentaerythritol tetraglycidyl ether (PTE) with poly (ethylene imine) (PEI) using acetonitrile (ACN) and polyethylene glycol 600 (PEG 600) as the porogenic system at 60 °C for 12 h. The obtained monolith was homogeneous and permeable...
October 2, 2017: Analytica Chimica Acta
https://www.readbyqxmd.com/read/28915755/defects-and-oxidation-of-group-iii-monochalcogenide-monolayers
#13
Yu Guo, Si Zhou, Yizhen Bai, Jijun Zhao
Among various two-dimensional (2D) materials, monolayer group-III monochalcogenides (GaS, GaSe, InS, and InSe) stand out owing to their potential applications in microelectronics and optoelectronics. Devices made of these novel 2D materials are sensitive to environmental gases, especially O2 molecules. To address this critical issue, here we systematically investigate the oxidization behaviors of perfect and defective group-III monochalcogenide monolayers by first-principles calculations. The perfect monolayers show superior oxidation resistance with large barriers of 3...
September 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28915752/a-new-insight-into-diffusional-escape-from-a-biased-cylindrical-trap
#14
Alexander M Berezhkovskii, Leonardo Dagdug, Sergey M Bezrukov
Recent experiments with single biological nanopores, as well as single-molecule fluorescence spectroscopy and pulling studies of protein and nucleic acid folding raised a number of questions that stimulated theoretical and computational investigations of barrier crossing dynamics. The present paper addresses a closely related problem focusing on trajectories of Brownian particles that escape from a cylindrical trap in the presence of a force F parallel to the cylinder axis. To gain new insights into the escape dynamics, we analyze the "fine structure" of these trajectories...
September 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28915746/single-double-and-triple-auger-decays-from-1s-shake-up-states-of-the-oxygen-molecule
#15
T Kaneyasu, T Odagiri, M Nakagawa, R Mashiko, H Tanaka, J Adachi, Y Hikosaka
The single, double, and triple Auger decays from the 1s shake-up states of O2 have been studied using a multi-electron coincidence method. Efficient populations of two-hole final states are observed in single Auger decays of the π-π* shake-up states, which is understood as a characteristic property of the Auger transitions from shake-up states of an open-shell molecule. The O2(3+) populations formed by double Auger decays show similar profiles for both the O1s(-1) and shake-up states, which is due to the contributions from cascade double Auger processes...
September 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28915736/communication-a-method-to-compute-the-transport-coefficient-of-pure-fluids-diffusing-through-planar-interfaces-from-equilibrium-molecular-dynamics-simulations
#16
Romain Vermorel, Fouad Oulebsir, Guillaume Galliero
The computation of diffusion coefficients in molecular systems ranks among the most useful applications of equilibrium molecular dynamics simulations. However, when dealing with the problem of fluid diffusion through vanishingly thin interfaces, classical techniques are not applicable. This is because the volume of space in which molecules diffuse is ill-defined. In such conditions, non-equilibrium techniques allow for the computation of transport coefficients per unit interface width, but their weak point lies in their inability to isolate the contribution of the different physical mechanisms prone to impact the flux of permeating molecules...
September 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28915734/ce-in-the-4-oxidation-state-anion-photoelectron-spectroscopy-and-photodissociation-of-small-cexoyhz-molecules
#17
Josey E Topolski, Jared O Kafader, Caroline Chick Jarrold
The anion photoelectron (PE) spectra of a range of small mono-cerium molecular species, along with the Ce2O4(-) and Ce3O6(-) stoichiometric clusters, are presented and analyzed with the support of density functional theory calculations. A common attribute of all of the neutral species is that the Ce centers in both the molecules and clusters are in the +4 oxidation state. In bulk ceria (CeO2), an unoccupied, narrow 4f band lies between the conventional valence (predominantly O 2p) and conduction (Ce 5d) bands...
September 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28915730/adsorption-and-diffusion-of-fluids-in-defective-carbon-nanotubes-insights-from-molecular-simulations
#18
Benjamin J Bucior, German V Kolmakov, JoAnna M Male, Jinchen Liu, De-Li Chen, Prashant Kumar, J Karl Johnson
Single-walled carbon nanotubes (SWNTs) have been shown from both simulations and experiments to have remarkably low resistance to gas and liquid transport. This has been attributed to the remarkably smooth interior surface of pristine SWNTs. However, real SWNTs are known to have various defects that depend on the synthesis method and procedure used to activate the SWNTs. In this paper we study adsorption and transport properties of atomic and molecular gases and fluids in SWNTs having vacancy point defects...
September 15, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28915668/nsc30049-inhibits-chk1-pathway-in-5-fu-resistant-crc-bulk-and-stem-cell-populations
#19
Satya Narayan, Aruna S Jaiswal, Ritika Sharma, Akbar Nawab, Lizette Vila Duckworth, Brian K Law, Maria Zajac-Kaye, Thomas J George, Jay Sharma, Arun K Sharma, Robert A Hromas
The 5-fluorouracil (5-FU) treatment induces DNA damage and stalling of DNA replication forks. These stalled replication forks then collapse to form one sided double-strand breaks, leading to apoptosis. However, colorectal cancer (CRC) stem cells rapidly repair the stalled/collapsed replication forks and overcome treatment effects. Recent evidence suggests a critical role of checkpoint kinase 1 (Chk1) in preventing the replicative stress. Therefore, Chk1 kinase has been a target for developing mono or combination therapeutic agents...
August 22, 2017: Oncotarget
https://www.readbyqxmd.com/read/28915484/spontaneous-vesicle-formation-and-vesicle-to-micelle-transition-of-sodium-2-ketooctanate-in-water
#20
Huifang Xu, Na Du, Yawen Song, Shue Song, Wanguo Hou
Single-tailed short-chain alkyl keto-acids/salts, a class of fatty acid/salt derivatives, such as sodium 2-ketooctanate (KOCOONa), are a kind of weakly acid/salt type amphiphiles and plausible prebiotic molecules, and the current understanding of their aggregation behavior in aqueous solutions is still limited. Herein, the aggregation behavior of KOCOONa in aqueous solution was studied by changing its concentration (C), using equilibrium surface tension, conductivity, and fluorescence measurements. The aggregates formed were characterized using freeze-fracture and cryogenic transmission electron microscopy, dynamic light scattering, atomic force microscopy, and confocal laser scanning microscopy...
September 7, 2017: Journal of Colloid and Interface Science
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