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Laura A Leaton, Jonathan Shortt, Katherine M Kichula, Sudan Tao, Neda Nemat-Gorgani, Alexander J Mentzer, Stephen J Oppenheimer, Zhihui Deng, Jill A Hollenbach, Christopher R Gignoux, Lisbeth A Guethlein, Peter Parham, Mary Carrington, Paul J Norman
Natural killer (NK) cell functions are modulated by polymorphic killer cell immunoglobulin-like receptors (KIR). Among 13 human KIR genes, which vary by presence and copy number, KIR3DL3 is ubiquitously present in every individual across diverse populations. No ligand or function is known for KIR3DL3, but limited knowledge of expression suggests involvement in reproduction, likely during placentation. With 157 human alleles, KIR3DL3 is also highly polymorphic and we show heterozygosity exceeds that of HLA-B in many populations...
2019: Frontiers in Immunology
Corentin Provost, Marc Soudant, Laurence Legrand, Wagih Ben Hassen, Yu Xie, Sébastien Soize, Romain Bourcier, Joseph Benzakoun, Myriam Edjlali, Grégoire Boulouis, Hélène Raoult, Francis Guillemin, Olivier Naggara, Serge Bracard, Catherine Oppenheim
Background and Purpose- The acute management of stroke patients requires a fast and efficient screening imaging modality. We compared workflow and functional outcome in acute ischemic stroke patients screened by magnetic resonance imaging (MRI) or computed tomography (CT) before treatment in the THRACE trial (Thrombectomie des Artères Cérébrales), with the emphasis on the duration of the imaging step. Methods- The THRACE randomized trial (June 2010 to February 2015) evaluated the efficacy of mechanical thrombectomy after intravenous tPA (tissue-type plasminogen activator) in ischemic stroke patients with proximal occlusion...
February 12, 2019: Stroke; a Journal of Cerebral Circulation
Dmitry A Fedorov, Benjamin G Levine
Solving the vibrational Schrödinger equation in the neighborhood of conical intersections in the adiabatic representation is a challenge. At the intersection point, first- and second-derivative nonadiabatic coupling matrix elements become singular, with the singularity in the second-derivative coupling (diagonal Born-Oppenheimer correction) being non-integrable. These singularities result from discontinuities in the vibronic functions associated with the individual adiabatic states, and our group has recently argued that these divergent matrix elements cancel when discontinuous adiabatic vibronic functions sum to a continuous total nonadiabatic wave function...
February 7, 2019: Journal of Chemical Physics
Julia Oppenheimer, Oluwafemi Ojo, Annalee Antonetty, Madeline Chiujdea, Stephanie Garcia, Sarah Weas, Tobias Loddenkemper, Eric Fleegler, Eugenia Chan
The aim of this study was to evaluate an automated trigger algorithm designed to detect potentially adverse events in children with Attention-Deficit/Hyperactivity Disorder (ADHD), who were monitored remotely between visits. We embedded a trigger algorithm derived from parent-reported ADHD rating scales within an electronic patient monitoring system. We categorized clinicians' alert resolution outcomes and compared Vanderbilt ADHD rating scale scores between patients who did or did not have triggered alerts...
February 7, 2019: Diseases (Basel)
Imad Derraz, Romain Bourcier, Marc Soudant, Sébastien Soize, Wagih Ben Hassen, Gabriella Hossu, Frederic Clarencon, Anne Laure Derelle, Marie Tisserand, Helene Raoult, Laurence Legrand, Serge Bracard, Catherine Oppenheim, Olivier Naggara
BACKGROUND AND PURPOSE: A long clot, defined by a low (0-6) clot burden score (CBS) assessed by T2*-MR sequence, is associated with worse clinical outcome after intravenous thrombolysis (IVT) for acute ischemic stroke than is a small clot (CBS, 7-10). The added benefit of mechanical thrombectomy (MT) might be higher in patients with long clot. The aim of this pre-specified post hoc analysis of the THRombectomie des Artères CErebrales (THRACE) trial was to assess the association between T2*-CBS, successful recanalization and clinical outcome...
January 2019: Journal of Stroke
Paul Kauv, Noémie Gaudré, Jérôme Hodel, Titien Tuilier, Anoosha Habibi, Catherine Oppenheim, Myriam Edjlali, Dominique Hervé, David Calvet, Pablo Bartolucci
Background: Sickle cell disease (SCD) can be complicated by moyamoya syndrome. Brain magnetic resonance angiography (MRA) is a non-invasive method to diagnose this syndrome and, steno-occlusion and moyamoya vessels (MMV) scores have been proposed to evaluate its severity. Previous studies of SCD moyamoya syndrome did not evaluate the severity according to MRA scores. The objective was to assess the characteristics of moyamoya syndrome in an adult cohort of SCD using these MRA scores. Methods: Twenty-five SCD patients with moyamoya syndrome were included using MRA with 3D time of flight technique...
2019: Frontiers in Neurology
Rafael R Pappalardo, Daniel Z Caralampio, José M Martínez, Enrique Sánchez Marcos
Knowledge of actinoid solution chemistry has been enriched with the recent synthesis and characterization of the elusive Ac(III) aqua ion, the first one of the series, for which extended X-ray absorption fine structure (EXAFS) and X-ray absorption near-edge structure (XANES) spectra has been recorded. Structural analysis combined with Born-Oppenheimer molecular dynamics simulations lead to suggest a 2.63-2.69 Å range for the Ac-O distance, and a coordination number between 9 and 11. A hydration number as high as 11 would imply the appearance of a sharp coordination number contraction at the beginning of the series...
February 5, 2019: Inorganic Chemistry
Mostafa Abedi, Gianluca Levi, Diana B Zederkof, Niels E Henriksen, Mátyás Pápai, Klaus B Møller
In this work, we investigate the excited-state solute and solvation structure of [Ru(bpy)3]2+, [Fe(bpy)3]2+, [Fe(bmip)2]2+ and [Cu(phen)2]+ (bpy = 2,2'-bipyridine; bmip = 2,6-bis(3-methyl-imidazole-1-ylidine)-pyridine; phen = 1,10-phenanthroline) transition metal complexes (TMCs) in terms of solute-solvent radial distribution functions (RDFs) and evaluate the performance of some of the most popular partial atomic charge (PAC) methods for obtaining these RDFs by molecular dynamics (MD) simulations. To this end, we compare classical MD of a frozen solute in water and acetonitrile (ACN) with quantum mechanics/molecular mechanics Born-Oppenheimer molecular dynamics (QM/MM BOMD) simulations...
February 5, 2019: Physical Chemistry Chemical Physics: PCCP
Gailen D Marshall, Donald Y M Leung, Anne Ellis, Anna Nowak-Wegrzyn, Marianna Castells, Mitchell Grayson, Matthew Greenhawt, Jay Lieberman, John Oppenheimer, Jonathan Spergel
No abstract text is available yet for this article.
February 2019: Annals of Allergy, Asthma & Immunology
Jed Marcus Burns, Eric D Boittier
By drawing analogies from the dimerisation of cyclopentadiene, a novel reaction pathway bifurcation is uncovered in the cycloaddition of oxidopyrylium ylides and butadiene. Analysis of the potential energy surface (at the M06-2X/6-311+G(d,p) level of theory) in combination with Born-Oppenheimer Molecular Dynamics simulations (M06-2X/6-31+G(d)) demonstrate that both the (4+3)- and (5+2)-cycloaddition products are accessed from the same transition state. Key indicators of a pathway bifurcation (asynchronous bond formation, and a second transition state for the interconversion of the products) are also observed...
January 30, 2019: Journal of Organic Chemistry
Chang-Yu Chen, Satoshi Ueha, Yoshiro Ishiwata, Shoji Yokochi, De Yang, Joost J Oppenheim, Haru Ogiwara, Shigeyuki Shichino, Shungo Deshimaru, Francis H W Shand, Shiro Shibayama, Kouji Matsushima
BACKGROUND: Transient depletion of CD4+ T cells results in tumor suppression and survival benefit in murine models; however, the tumor progression and recurrence still occur over more long-term monitoring of mice. Thus, we explored an additional strategy to enhance endogenous immune responses by an alarmin, high mobility group nucleosome binding protein 1 (HMGN1). METHODS: The anti-tumor effects of HMGN1, anti-CD4 depleting antibody, and their combined treatment were monitored in the Colon26 or the B16F10 subcutaneous murine models...
January 29, 2019: Journal for Immunotherapy of Cancer
Visal Subasinghege Don, Rolf David, Pu Du, Anne Milet, Revati Kumar
The graphene oxide water interface was simulated using Born-Oppenheimer molecular dynamics (BOMD) simulations with two different functionals, namely, revPBE-D3 and BLYP-D2 as well as a commonly used classical force-field, namely OPLS-AA. A number of different order parameters, including the orientation of the interfacial water molecules near the aromatic region of the GO surface as well as those near the oxygenated defects, were examined and compared. The BOMD interfacial waters are clearly much less structured as compared to the classical forcefield that shows a strongly ordered interface...
January 29, 2019: Journal of Physical Chemistry. B
Mauli Desai, John Oppenheimer, David M Lang
This review highlights recent data concerning efficacy and safety of biological agents that are currently approved by Food and Drug Administration (FDA), as well as several agents that will likely soon be FDA approved, for management of properly selected patients with severe persistent asthma that is poorly or not well controlled despite "stepped care" management according to best evidence.
March 2019: Clinics in Chest Medicine
John J Oppenheimer, David Michael Lang, Stanley M Fineman
No abstract text is available yet for this article.
January 24, 2019: Annals of Allergy, Asthma & Immunology
Ashwani K Sharma, Joseph Reis, Daniel C Oppenheimer, Deborah J Rubens, Juvenal Ormachea, Zaegyoo Hah, Kevin J Parker
Shear wave propagation in the liver has been a robust subject of research, with shear wave speed receiving the most attention. The correlation between increased shear wave speed and increased fibrosis in the liver has been established as a useful diagnostic tool. In comparison, the precise mechanisms of shear wave attenuation, and its relation to diseased states of the liver, are less well-established. This study focused on the hypothesis that steatosis adds a viscous (lossy) component to the liver, which increases shear wave attenuation...
January 23, 2019: Ultrasound in Medicine & Biology
Fenella D Halstead, Zahra Ahmed, Jonathan R B Bishop, Beryl A Oppenheim
Background: Carbapenemase-producing Enterobacteriaceae (CPE) pose a considerable threat to modern medicine. New treatment options and methods to limit spread need to be investigated. Blue light (BL) is intrinsically antimicrobial, and we have previously demonstrated significant antimicrobial effects on biofilms of a panel of isolates, including two CPEs.This study was performed to assess the antibacterial activity of 405 nm BL against a panel of CPE isolates (four encoding bla NDM , three bla KPC , two bla OXA-48 , and three encoding both NDM and OXA-48 carbapenemases)...
2019: Antimicrobial Resistance and Infection Control
Thomas Schaupp, Volker Engel
Regarding the correlated electron-nuclear motion in a model system, we investigate the dynamics in the vicinity of a conical intersection (CoIn) between two excited state potential surfaces. It is documented that an ensemble of classical trajectories which move in the complete electronic-nuclear phase space tracks the quantum wave-packet motion through the CoIn which is accompanied by a non-adiabatic population transfer. On the contrary, for an adiabatic circular motion around the position of the CoIn, the quantum mechanical and classical densities deviate substantially...
January 21, 2019: Journal of Chemical Physics
A Marciniak, V Despré, V Loriot, G Karras, M Hervé, L Quintard, F Catoire, C Joblin, E Constant, A I Kuleff, F Lépine
The many-body quantum nature of molecules determines their static and dynamic properties, but remains the main obstacle in their accurate description. Ultrashort extreme ultraviolet pulses offer a means to reveal molecular dynamics at ultrashort timescales. Here, we report the use of time-resolved electron-momentum imaging combined with extreme ultraviolet attosecond pulses to study highly excited organic molecules. We measure relaxation timescales that increase with the state energy. High-level quantum calculations show these dynamics are intrinsic to the time-dependent many-body molecular wavefunction, in which multi-electronic and non-Born-Oppenheimer effects are fully entangled...
January 18, 2019: Nature Communications
Baoning Wang, Lixin He, Hua Yuan, Qingbin Zhang, Pengfei Lan, Peixiang Lu
Carrier-envelope phase (CEP) dependence of high-order harmonic generation (HHG) from H2+ in a multi-cycle laser pulse is investigated by solving the non-Born-Oppenheimer time-dependent Schrödinger equation (TDSE). It is found that high harmonics in the plateau exhibit counterintuitive frequency modulation (FM) as the CEP of the multi-cycle laser varies. Based on the classical electron trajectories and time-frequency analysis, this multi-cycle CEP-dependent FM is demonstrated to result from the interference of half-cycle HHG radiations, which is modulated by laser-driven nuclear motion...
December 10, 2018: Optics Express
Shu R Huang, Yang Liu, František Tureček
Non-covalent complexes of the short amyloid peptide motif Gly-Asn-Asn-Gln-Gln-Asn-Tyr (GNNQQNY) with peptide counterparts that were tagged with a diazirine ring at the N-termini (*GNNQQNY) were generated as singly charged ions in the gas phase. Specific laser photodissociation (UVPD) of the diazirine tag in the gas-phase complexes at 355 nm generated transient carbene intermediates that underwent covalent cross-linking with the target GNNQQNY peptide. The crosslinking yields ranged between 0.8 and 4.5%, depending on the combinations of peptide C-terminal amides and carboxylates...
January 14, 2019: Physical Chemistry Chemical Physics: PCCP
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