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Junhui Xiao, Kunwu Yu, Ming Li, Chuanyin Xiong, Yuzhen Wei, Qiutang Zeng
BACKGROUND/AIMS: Regulatory T cells (Tregs) can suppress immunologic damage in myocardial ischaemia/reperfusion injury (MIRI), however, the isolation and ex vivo expansion of these cells for clinical application remains challenging. Here, we investigated whether the IL-2/anti-IL-2 complex (IL-2C), a mediator of Treg expansion, can attenuate MIRI in mice. METHODS: Myocardial I/R was surgically induced in male C57BL/6 mice, aged 8-10 weeks, that were randomly assigned to 1) sham group (Sham), 2) Phosphate Buffered Saline (PBS), 3) IL-2-anti-IL-2 Ab complex (IL-2C), or 4) sham group, 5) PBS, 6) IL-2C after MIRI, or 7) IL-2C, 8) IL-2C+anti-CD25 mAbs, or 9) IL-2C; 10) IL-2C+anti-TGF-β1 mAbs, 11) IL-2C+anti-IL-10 mAbs...
December 7, 2017: Cellular Physiology and Biochemistry
Khaled Taha-Abdelaziz, Douglas C Hodgins, Tamiru Negash Alkie, Wanderely Quinteiro-Filho, Alexander Yitbarek, Jake Astill, Shayan Sharif
Campylobacter jejuni (C. jejuni) is a major cause of bacterial food-borne illness in humans. It is considered a commensal organism of the chicken gut and infected chickens serve as a reservoir and shed bacteria throughout their lifespan. Contaminated poultry products are considered the major source of infection in humans. Therefore, to reduce the risk of human campylobacteriosis, it is essential to reduce the bacterial load in poultry products. The present study aimed to evaluate the protective effects of soluble and PLGA-encapsulated oligodeoxynucleotides (ODN) containing unmethylated CpG motifs (E-CpG ODN) as well as C...
December 6, 2017: Vaccine
Witida Laopajon, Nuchjira Takheaw, Saichit Khummuang, Tanyaluck Kampoun, Kantinan Cheunsirikulchai, Watchara Kasinrerk, Supansa Pata
BACKGROUND: Soluble CD147 (sCD147) is the shed form of membrane-bound CD147, which is involved in the regulation of cellular functions. The presence of sCD147 in body fluids is associated with several diseases. OBJECTIVE: In this study, we aimed to establish antibody (Ab) biosensors for the simultaneous differential detection of the general and truncated forms of sCD147. METHOD: By combining biolayer interferometry technology (BLItz) and different anti-CD147 monoclonal antibodies (mAbs) specific to different extracellular domains of the CD147 molecule, Ab-based biosensors were established to rapidly measure and characterize sCD147 isoforms...
December 10, 2017: Asian Pacific Journal of Allergy and Immunology
Qing-Qing Zhang, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma, Wen-Wang Liu
The potential energy curves and transition dipole moments of 12Σ+ and 12Π states of GaH+ and InH+ cations are performed by employing ab initio calculations. Based on the potential energy curves, the rotational and vibrational energy levels of the two states are obtained by solving the Schrödinger equation of nuclear movement. The spectroscopic parameters are deduced with the obtained rovibrational energy levels. The spin-orbit coupling effect of the 2Π states for both the GaH+ and InH+ cations are also calculated...
December 5, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Niki Matveeva, Lidija Popovska, Biljana Evrosimovska, Elizabeta Chadikovska, Julijana Nikolovska
The technique of inferior alveolar nerve (IAN) block must be based on precise anatomical knowledge regarding the correct position of the mandibular foramen (MF). The aim of the investigation reported here was to determine the anatomic and topographic localization of the MF according to mandibular ramus anatomic landmarks and to identify morphological alterations in the position of the MF and size and shape of the ramus in terms of the impact of tooth socket loss in the molar and premolar region. Seventy-three dry human adult mandibles were divided into two groups according to dental status...
December 8, 2017: Anatomical Science International
Yin Fang, Yuanwen Jiang, Mathew J Cherukara, Fengyuan Shi, Kelliann Koehler, George Freyermuth, Dieter Isheim, Badri Narayanan, Alan W Nicholls, David N Seidman, Subramanian K R S Sankaranarayanan, Bozhi Tian
Large-scale assembly of individual atoms over smooth surfaces is difficult to achieve. A configuration of an atom reservoir, in which individual atoms can be readily extracted, may successfully address this challenge. In this work, we demonstrate that a liquid gold-silicon alloy established in classical vapor-liquid-solid growth can deposit ordered and three-dimensional rings of isolated gold atoms over silicon nanowire sidewalls. We perform ab initio molecular dynamics simulation and unveil a surprising single atomic gold-catalyzed chemical etching of silicon...
December 8, 2017: Nature Communications
B Visser, M Beck, P Bornhauser, G Knopp, J A van Bokhoven, R Marquardt, C Gourlaouen, P P Radi
The low energy electronic structure of the copper dimer has been re-investigated using non-linear four-wave mixing spectroscopy and high level ab initio calculations. In addition to the measurement of the previously reported A, B, and C electronic states, a new state denoted A' is identified with T0 = 20 100.4090(16) cm-1 (63Cu2). Rotational analysis of the A'-X (0,0) and (1,0) transitions leads to the assignment of A' 1u. Ab initio calculations present the first theoretical description of the low energy states of the copper dimer in Hund's case (c) and confirm the experimental assignment...
December 7, 2017: Journal of Chemical Physics
Elias M Neeman, Juan Ramón Avilés Moreno, Thérèse R Huet
The gas phase structure of the bicyclic atmospheric aerosol precursor α-pinene was investigated employing a combination of quantum chemical calculation and Fourier transform microwave spectroscopy coupled to a supersonic jet expansion. The very weak rotational spectra of the parent species and all singly substituted 13C in natural abundance have been identified, from 2 to 20 GHz, and fitted to Watson's Hamiltonian model. The rotational constants were used together with geometrical parameters from density functional theory and ab initio calculations to determine the rs, r0, and rm(1) structures of the skeleton, without any structural assumption in the fit concerning the heavy atoms...
December 7, 2017: Journal of Chemical Physics
V S Dozhdikov, A Yu Basharin, P R Levashov, D V Minakov
The equation of state and the structure of liquid carbon are studied by molecular simulation. Both classical and quantum molecular dynamics (QMD) are used to calculate the equation of state and the distribution of chemical bonds at 6000 K in the pressure range 1-25 GPa. Our calculations and results of other authors show that liquid carbon has a fairly low density on the order of 1.2-1.35 g/cm3 at pressures about 1 GPa. Owing to the coordination number analysis, this fact can be attributed to the high content of sp1-bonded atoms (more than 50% according to our ab initio computations)...
December 7, 2017: Journal of Chemical Physics
Sascha Gehrke, Hans Tobias Alznauer, Hossein Ali Karimi-Varzaneh, Jörg August Becker
Sulfur crosslinked polyisoprene (rubber) is used in important material components for a number of technical tasks (e.g., in tires and sealings). If mechanical stress, like tension or shear, is applied on these material components, the sulfur crosslinks suffer from homolytic bond breaking. In this work, we have simulated the bond breaking mechanism of sulfur crosslinks between polyisoprene chains using Car-Parrinello molecular dynamic simulations and investigated the maximum forces which can be resisted by the crosslinks...
December 7, 2017: Journal of Chemical Physics
Michael P Ziemkiewicz, Christian Pluetzer, Jérôme Loreau, Ad van der Avoird, David J Nesbitt
Vibrationally state selective overtone spectroscopy and state- and nuclear spin-dependent predissociation dynamics of weakly bound ortho- and para-Ne-H2O complexes (D0(ortho) = 34.66 cm-1 and D0(para) = 31.67 cm-1) are reported, based on near-infrared excitation of van der Waals cluster bands correlating with vOH = 2 ← 0 overtone transitions (|02-〉 and |02+〉) out of the ortho (101) and para (000) internal rotor states of the H2O moiety. Quantum theoretical calculations for nuclear motion on a high level potential energy surface [CCSD(T)/VnZf12 (n = 3, 4)], corrected for basis set superposition error and extrapolated to the complete basis set (CBS) limit, are employed to successfully predict and assign Π-Σ, Σ-Σ, and Σ-Π infrared bands in the spectra, where Σ or Π represent approximate projections of the body-fixed H2O angular momentum along the Ne-H2O internuclear axis...
December 7, 2017: Journal of Chemical Physics
Wenwen Li, Yasunobu Ando, Emi Minamitani, Satoshi Watanabe
To clarify atomic diffusion in amorphous materials, which is important in novel information and energy devices, theoretical methods having both reliability and computational speed are eagerly anticipated. In the present study, we applied neural network (NN) potentials, a recently developed machine learning technique, to the study of atom diffusion in amorphous materials, using Li3PO4 as a benchmark material. The NN potential was used together with the nudged elastic band, kinetic Monte Carlo, and molecular dynamics methods to characterize Li vacancy diffusion behavior in the amorphous Li3PO4 model...
December 7, 2017: Journal of Chemical Physics
Graham A Cooper, Chris Medcraft, Josh D Littlefair, Thomas J Penfold, Nicholas R Walker
The combination of halogen- and hydrogen-bonding capabilities possessed by 4-bromopyrazole and 4-iodopyrazole has led to them being described as "magic bullets" for biochemical structure determination. Laser vaporisation was used to introduce each of these 4-halopyrazoles into an argon gas sample undergoing supersonic expansion prior to the recording of the rotational spectra of these molecules by chirped-pulse Fourier transform microwave spectroscopy. Data were obtained for four isotopologues of 4-bromopyrazole and two isotopologues of 4-iodopyrazole...
December 7, 2017: Journal of Chemical Physics
Julia Wiktor, Francesco Ambrosio, Alfredo Pasquarello
The performance of the SCAN+rVV10 functional in modeling the structural properties of liquid water is studied through constant-volume ab initio molecular dynamics simulations with both classical and quantum nuclei. The radial distribution functions are found to be slightly overstructured with respect to experiment, but overall similar to those achieved with the bare SCAN and the rVV10 functionals. From the pressures calculated during the dynamics, it is inferred that the SCAN+rVV10 functional leads to a noticeable overestimation of the density of liquid water...
December 7, 2017: Journal of Chemical Physics
Wieslawa Grajkowska, Ewa Matyja, Jacek Kunicki, Sylwia Szymanska, Alexander Marx, Cleo-Aron Weis, Renata Langfort, Malgorzata Szolkowska
An atypical type A thymoma is a newly added entity to the last World Health Organization (WHO) histological classification [2015] of uncertain prognosis. The conventional type A and AB thymomas are usually locally aggressive neoplasms that rarely metastasize with distant metastases to the central nervous system (CNS) occurring extremely exceptionally. We present a history of a woman with a mediastinal tumor originally considered to be a Masaoka-Koga stage II "mixed thymoma with well-differentiated thymic carcinoma component" according to the historic Müller-Hermelink nomenclature...
September 2017: Journal of Thoracic Disease
Oana P Zaharia, Pavel Bobrov, Klaus Strassburger, Kálmán Bódis, Yanislava Karusheva, Michaela Scholz, Daniel F Markgraf, Volker Burkart, Nanette C Schloot, Karsten Müssig, Julia Szendroedi, Michael Roden
Context and Objective: Among patients diagnosed with type 2 diabetes, autoimmune diabetes often remains undetected. Metabolic features of these patients are insufficiently characterized at present. Design, Setting and Patients: This study compared age- and sex-matched adult (41-62 years) humans with recent-onset diabetes: patients positive for antibodies against glutamic acid decarboxylase (GAD) and/or cytoplasmic islet-cell antigen with an insulin-free period of >6 months (ab+/ins-; previously termed latent autoimmune diabetes of adults, LADA), type 1 (ab+/ins+), type 2 diabetes (ab-/ins-) and glucose-tolerant humans (controls) of the German Diabetes Study (n=41/group)...
December 6, 2017: Journal of Clinical Endocrinology and Metabolism
Andy Dang, Huong T H Nguyen, Heather Ruiz, Elettra Piacentino, Victor Ryzhov, Frantisek Turecek
Thymine cation-radicals were generated in the gas phase by collision-induced intramolecular electron-transfer in [Cu(2,2':6,2"-terpyridine)(thymine)]2+● complexes and characterized by ion-molecule reactions, UV-Vis photodissociation action spectroscopy, and ab initio and density functional theory calculations. The experimental results indicated the formation of a tautomer mixture consisting chiefly (77%) of non-canonical tautomers with a C-7-H2 group. The canonical 2,4-dioxo-N-1, N-3-H isomer was formed as a minor component at ca...
December 8, 2017: Journal of Physical Chemistry. B
Matheus Paes Lima
The synthesis of Silicon Nanotubes realized since the last decade demonstrates multi-walled tubular structures comprised of $Si$ atoms in the $sp^2$ and the $sp^3$ hybridizations. However, most of the theoretical models were elaborated taking as the starting point $sp^2$ structures analogous to the Carbon Nanotubes. These structures are unfavorable due to the natural tendency of the $Si$ atoms to undergo $sp^3$. In this work, through {\it ab-initio} simulations based on Density Functional Theory, we investigated double-walled Silicon Nanotubes proposing layered tubes possessing most of the $Si$ atoms in a $sp^3$ hybridization, and few $sp^2$ atoms localized at the outer wall...
December 8, 2017: Nanotechnology
Jakub Železný, Yang Zhang, Claudia Felser, Binghai Yan
Noncollinear antiferromagnets, such as Mn_{3}Sn and Mn_{3}Ir, were recently shown to be analogous to ferromagnets in that they have a large anomalous Hall effect. Here we show that these materials are similar to ferromagnets in another aspect: the charge current in these materials is spin polarized. In addition, we show that the same mechanism that leads to the spin-polarized current also leads to a transverse spin current, which has a distinct symmetry and origin from the conventional spin Hall effect. We illustrate the existence of the spin-polarized current and the transverse spin current by performing ab initio microscopic calculations and by analyzing the symmetry...
November 3, 2017: Physical Review Letters
Nina Shulumba, Olle Hellman, Austin J Minnich
Molecular crystals such as polyethylene are of intense interest as flexible thermal conductors, yet their intrinsic upper limits of thermal conductivity remain unknown. Here, we report a study of the vibrational properties and lattice thermal conductivity of a polyethylene molecular crystal using an ab initio approach that rigorously incorporates nuclear quantum motion and finite temperature effects. We obtain a thermal conductivity along the chain direction of around 160  W m^{-1} K^{-1} at room temperature, providing a firm upper bound for the thermal conductivity of this molecular crystal...
November 3, 2017: Physical Review Letters
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