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https://www.readbyqxmd.com/read/28092834/computational-exploration-of-regioselectivity-and-atmospheric-lifetime-in-no3-initiated-reactions-of-ch3och3-and-ch3och2ch3
#1
Jin-Ting Ye, Feng-Yang Bai, Shao-Qing Shi, Xiu-Mei Pan
The NO3-initiated reactions of CH3OCH3 and CH3OCH2CH3 have been investigated by the BHandHLYP method in conjunction with the 6-311G(d,p) basis set. Thermodynamic and kinetic data are further refined using the comparatively accurate CCSD(T) method. According to the values of reaction enthalpies (ΔHr,298(θ)) and reaction Gibbs free energies (ΔGr,298(θ)) from CH3OCH2CH3 with NO3 system, we find that H-abstraction pathway from the α-CH2 group is more exothermic. It is further confirmed by the calculated CH bond dissociation energy of CH3OCH2CH3 molecule...
January 6, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28092829/enhancing-4-propylheptane-dissociation-with-nickel-nanocluster-based-on-molecular-dynamics-simulations
#2
Margarita G Ilyina, Edward M Khamitov, Rail N Galiakhmetov, Ildar A Mustafin, Akhat G Mustafin
In the present work, a 0.4nm nickel cluster has been theoretically studied. Its equilibrium structural parameters have been calculated by the DFT method based on the PBEH1PBE hybrid functional and split-valence basis set Lanl2DZ including effective core potentials. We have systematically considered diverse spin states of this cluster and find out its ground state. The relative stability of these states depends on the HOMO-LUMO gap. The interaction of the Ni6 with 4-propylheptane С10Н22 has been studied to simulate the process of catalytic cracking of hydrocarbons...
January 3, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28092725/strontium-ranelate-a-promising-disease-modifying-osteoarthritis-drug
#3
Weiyu Han, Shicai Fan, Xiaochun Bai, Changhai Ding
The articular cartilage and subchondral bone may have potential crosstalk in the development and progression of osteoarthritis (OA). Strontium ranelate (SrR) has the ability to dissociate the bone remodeling process and to change the balance between bone resorption and bone formation. Its effect on subchondral bone makes it a potential disease- modifying osteoarthritis drug (DMOAD) in the treatment of OA. The aim of the current review is to summarize up-to-date pharmacological and clinical data of SrR for OA treatment...
January 16, 2017: Expert Opinion on Investigational Drugs
https://www.readbyqxmd.com/read/28092128/biomimetic-supramolecular-polymer-networks-exhibiting-both-toughness-and-self-recovery
#4
Ji Liu, Cindy Soo Yun Tan, Ziyi Yu, Yang Lan, Chris Abell, Oren A Scherman
Biomimetic supramolecular dual networks: By mimicking the structure/function model of titin, integration of dynamic cucurbit[8]uril mediated host-guest interactions with a trace amount of covalent cross-linking leads to hierarchical dual networks with intriguing toughness, strength, elasticity, and energy dissipation properties. Dynamic host-guest interactions can be dissociated as sacrificial bonds and their facile reformation results in self-recovery of the dual network structure as well as its mechanical properties...
January 16, 2017: Advanced Materials
https://www.readbyqxmd.com/read/28092052/real-time-single-molecule-visualization-of-sh2-domain-membrane-recruitment-in-growth-factor-stimulated-cells
#5
Dongmyung Oh
In the last decade, single molecule tracking (SMT) techniques have emerged as a versatile tool for molecular cell biology research. This approach allows researchers to monitor the real-time behavior of individual molecules in living cells with nanometer and millisecond resolution. As a result, it is possible to visualize biological processes as they occur at a molecular level in real time. Here we describe a method for the real-time visualization of SH2 domain membrane recruitment from the cytoplasm to epidermal growth factor (EGF) induced phosphotyrosine sites on the EGF receptor...
2017: Methods in Molecular Biology
https://www.readbyqxmd.com/read/28091811/charge-transfer-dissociation-ctd-mass-spectrometry-of-peptide-cations-study-of-charge-state-effects-and-side-chain-losses
#6
Pengfei Li, Glen P Jackson
1+, 2+, and 3+ precursors of substance P and bradykinin were subjected to helium cation irradiation in a 3D ion trap mass spectrometer. Charge exchange with the helium cations produces a variety of fragment ions, the number and type of which are dependent on the charge state of the precursor ions. For 1+ peptide precursors, fragmentation is generally restricted to C-CO backbone bonds (a and x ions), whereas for 2+ and 3+ peptide precursors, all three backbone bonds (C-CO, C-N, and N-Cα) are cleaved. The type of backbone bond cleavage is indicative of possible dissociation channels involved in CTD process, including high-energy, kinetic-based, and ETD-like pathways...
January 13, 2017: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/28091608/binding-of-n-methylscopolamine-to-the-extracellular-domain-of-muscarinic-acetylcholine-receptors
#7
Jan Jakubík, Alena Randáková, Pavel Zimčík, Esam E El-Fakahany, Vladimír Doležal
Interaction of orthosteric ligands with extracellular domain was described at several aminergic G protein-coupled receptors, including muscarinic acetylcholine receptors. The orthosteric antagonists quinuclidinyl benzilate (QNB) and N-methylscopolamine (NMS) bind to the binding pocket of the muscarinic acetylcholine receptor formed by transmembrane α-helices. We show that high concentrations of either QNB or NMS slow down dissociation of their radiolabeled species from all five subtypes of muscarinic acetylcholine receptors, suggesting allosteric binding...
January 16, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28091592/effective-extraction-of-arabidopsis-adherent-seed-mucilage-by-ultrasonic-treatment
#8
Xianhai Zhao, Lijun Qiao, Ai-Min Wu
The Arabidopsis seed coat is composed of two layers of mucilage, a water-soluble non-adherent outer layer and an adherent inner layer. The non-adherent mucilage can easily be extracted by gentle shaking. However, adherent mucilage is extremely difficult to dissociate from the seed coat. Despite various treatments to extract the adherent mucilage, including EDTA, ammonium oxalate, dilute alkali or acid washes, most of it remains on the seed coat. Here, we show for the first time the extraction of almost all of the adherent mucilage from the Arabidopsis seed coat...
January 16, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28091578/temporal-dynamics-of-cerebellar-and-motor-cortex-physiological-processes-during-motor-skill-learning
#9
D Spampinato, P Celnik
Learning motor tasks involves distinct physiological processes in the cerebellum (CB) and primary motor cortex (M1). Previous studies have shown that motor learning results in at least two important neurophysiological changes: modulation of cerebellar output mediated in-part by long-term depression of parallel fiber-Purkinje cell synapse and induction of long-term plasticity (LTP) in M1, leading to transient occlusion of additional LTP-like plasticity. However, little is known about the temporal dynamics of these two physiological mechanisms during motor skill learning...
January 16, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28091557/the-same-oculomotor-vermal-purkinje-cells-encode-the-different-kinematics-of-saccades-and-of-smooth-pursuit-eye-movements
#10
Zongpeng Sun, Aleksandra Smilgin, Marc Junker, Peter W Dicke, Peter Thier
Saccades and smooth pursuit eye movements (SPEM) are two types of goal-directed eye movements whose kinematics differ profoundly, a fact that may have contributed to the notion that the underlying cerebellar substrates are separated. However, it is suggested that some Purkinje cells (PCs) in the oculomotor vermis (OMV) of monkey cerebellum may be involved in both saccades and SPEM, a puzzling finding in view of the different kinematic demands of the two types of eye movements. Such 'dual' OMV PCs might be oddities with little if any functional relevance...
January 16, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28091541/apelin-receptor-homodimer-oligomers-revealed-by-single-molecule-imaging-and-novel-g-protein-dependent-signaling
#11
Xin Cai, Bo Bai, Rumin Zhang, Chunmei Wang, Jing Chen
The apelin receptor (APJ) belongs to family A of the G protein-coupled receptors (GPCRs) and is a potential pharmacotherapeutic target for heart failure, hypertension, and other cardiovascular diseases. There is evidence APJ heterodimerizes with other GPCRs; however, the existence of APJ homodimers and oligomers remains to be investigated. Here, we measured APJ monomer-homodimer-oligomer interconversion by monitoring APJ dynamically on cells and compared their proportions, spatial arrangement, and mobility using total internal reflection fluorescence microscopy, resonance energy transfer, and proximity biotinylation...
January 16, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28089665/dissociation-of-morphine-analgesic-effects-in-the-sensory-and-affective-components-of-formalin-induced-spontaneous-pain-in-male-and-female-rats
#12
Lisa R Harton, Janell R Richardson, Alexander Armendariz, Arbi Nazarian
Sex differences in the analgesic effects of morphine have been previously reported in various models that represent the sensory component of pain. However, pain sensation is a complex process that consists of both sensory and affective components. It is presently unclear whether the analgesic effects of morphine between the sensory and affective components of pain are sexually dimorphic. Moreover, differences in morphine dose-response in the two components of pain have not been examined in male and female rats...
January 12, 2017: Brain Research
https://www.readbyqxmd.com/read/28089499/the-stability-of-gadolinium-based-contrast-agents-in-human-serum-a-reanalysis-of-literature-data-and-association-with-clinical-outcomes
#13
John P Prybylski, Richard C Semelka, Michael Jay
PURPOSE: To reanalyze literature data of gadolinium (Gd)-based contrast agents (GBCAs) in plasma with a kinetic model of dissociation to provide a comprehensive assessment of equilibrium conditions for linear GBCAs. METHODS: Data for the release of Gd from GBCAs in human serum was extracted from a previous report in the literature and fit to a kinetic dissociation/association model. The conditional stabilities (logKcond) and percent intact over time were calculated using the model rate constants...
January 9, 2017: Magnetic Resonance Imaging
https://www.readbyqxmd.com/read/28088866/a-combined-experimental-and-computational-study-on-the-unimolecular-decomposition-of-jp-8-jet-fuel-surrogates-ii-n-dodecane-n-c12h26
#14
Long Zhao, Tao Yang, Ralf I Kaiser, Tyler Patrick Troy, Musahid Ahmed, Joao Marcelo Ribeiro, Daniel Belisario-Lara, Alexander Moiseevich Mebel
We investigated temperature-dependent products in the pyrolysis of helium-seeded n-dodecane, which represents a surrogate of the n-alkane fraction of Jet Propellant-8 (JP-8) aviation fuel. The experiments were performed in a high temperature chemical reactor over a temperature range of 1,200 K to 1,600 K at a pressure of 600 Torr, with in situ identification of the nascent products in a supersonic molecular beam using single photon vacuum ultraviolet (VUV) photoionization coupled with the analysis of the ions in a reflectron time-of-flight mass spectrometer (ReTOF)...
January 16, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28088860/a-combined-experimental-and-computational-study-on-the-unimolecular-decomposition-of-jp-8-jet-fuel-surrogates-i-n-decane-n-c10h22
#15
Long Zhao, Tao Yang, Ralf I Kaiser, Tyler Patrick Troy, Musahid Ahmed, Daniel Belisario-Lara, Joao Marcelo Ribeiro, Alexander Moiseevich Mebel
Exploiting a high temperature chemical reactor, we explored the pyrolysis of helium-seeded n-decane as a surrogate of the n-alkane fraction of Jet Propellant-8 (JP-8) over a temperature range of 1,100 K to 1,600 K at a pressure of 600 Torr. The nascent products were identified in situ in a supersonic molecular beam via single photon vacuum ultraviolet (VUV) photoionization coupled with a mass spectroscopic analysis of the ions in a reflectron time-of-flight mass spectrometer (ReTOF). Our studies probe, for the first time, the initial reaction products formed in the decomposition of n-decane - including radicals and thermally labile closed-shell species effectively excluding mass growth processes...
January 16, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28088709/characterization-of-smokeless-powders-using-multiplexed-collision-induced-dissociation-mass-spectrometry-and-chemometric-procedures
#16
Kristen L Reese, A Daniel Jones, Ruth Waddell Smith
This work demonstrates a non-targeted mass spectrometry approach for identification of organic compounds in smokeless powders. Unburned powders were removed from various commercial ammunitions of different brand, primer composition, caliber, and age. The unburned powders and corresponding fired residues were analyzed by liquid chromatography-atmospheric pressure chemical ionization-time-of-flight mass spectrometry (LC-APCI-TOFMS). Multiplexed collision-induced dissociation was performed at increasing collision potentials resulting in successive fragmentation that provided structural information for compound identification in a non-targeted manner...
December 21, 2016: Forensic Science International
https://www.readbyqxmd.com/read/28088447/differential-binding-of-monovalent-cations-to-kcsa-deciphering-the-mechanisms-of-potassium-channel-selectivity
#17
Estefanía Montoya, M Lourdes Renart, A Marcela Giudici, José A Poveda, Asia M Fernández, Andrés Morales, José M González-Ros
This work explores whether the ion selectivity and permeation properties of a model potassium channel, KcsA, could be explained based on ion binding features. Non-permeant Na(+) or Li(+) bind with low affinity (millimolar KD's) to a single set of sites contributed by the S1 and S4 sites seen at the selectivity filter in the KcsA crystal structure. Conversely, permeant K(+), Rb(+), Tl(+) and even Cs(+) bind to two different sets of sites as their concentration increases, consistent with crystallographic evidence on the ability of permeant species to induce concentration-dependent transitions between conformational states (non-conductive and conductive) of the channel's selectivity filter...
January 11, 2017: Biochimica et Biophysica Acta
https://www.readbyqxmd.com/read/28088160/photofragment-ion-imaging-from-mass-selected-mg-brch3-complex-dissociation-mechanism-following-photoinduced-charge-transfer
#18
Kenichi Okutsu, Kenichiro Yamazaki, Keijiro Ohshimo, Fuminori Misaizu
We have observed fragment ion images produced by ultraviolet photodissociation of Mg(+)BrCH3 complex ions using a reflectron time-of-flight mass spectrometer combined with an imaging detector. The BrCH3(+) fragment ion was produced after the 266-nm excitation of Mg(+)BrCH3. In the image of the BrCH3(+) ions, a split distribution was observed parallel to the polarization direction of the photolysis laser. In calculated potential energy curves, we found a repulsive potential correlated with a dissociation limit of Mg + BrCH3(+): The calculation results indicate that the dissociation and the charge transfer occurred via non-adiabatic process after the 5(2)A' ← 1(2)A' photoexcitation...
January 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28088146/photoinduced-c-i-bond-homolysis-of-5-iodouracil-a-singlet-predissociation-pathway
#19
Xiaojuan Dai, Di Song, Kunhui Liu, Hongmei Su
5-Iodouracil (5-IU) can be integrated into DNA and acts as a UV sensitive chromophore suitable for probing DNA structure and DNA-protein interactions based on the photochemical reactions of 5-IU. Here, we perform joint studies of time-resolved Fourier transform infrared (TR-FTIR) spectroscopy and ab initio calculations to examine the state-specific photochemical reaction mechanisms of the 5-IU. The fact that uracil (U) is observed in TR-FTIR spectra after 266 nm irradiation of 5-IU in acetonitrile and ascribed to the product of hydrogen abstraction by the uracil-5-yl radical (U·) provides experimental evidence for the C-I bond homolysis of 5-IU...
January 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28088063/verbal-and-musical-short-term-memory-variety-of-auditory-disorders-after-stroke
#20
Catherine Hirel, Norbert Nighoghossian, Yohana Lévêque, Salem Hannoun, Lesly Fornoni, Sébastien Daligault, Patrick Bouchet, Julien Jung, Barbara Tillmann, Anne Caclin
Auditory cognitive deficits after stroke may concern language and/or music processing, resulting in aphasia and/or amusia. The aim of the present study was to assess the potential deficits of auditory short-term memory for verbal and musical material after stroke and their underlying cerebral correlates with a Voxel-based Lesion Symptom Mapping approach (VLSM). Patients with an ischemic stroke in the right (N=10) or left (N=10) middle cerebral artery territory and matched control participants (N=14) were tested with a detailed neuropsychological assessment including global cognitive functions, music perception and language tasks...
January 11, 2017: Brain and Cognition
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