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Manoj Kumar, Alfonso Saiz-Lopez, Joseph S Francisco
Iodine oxide aerosols are ubiquitous in many coastal atmospheric environments. However, the exact mechanism responsible for their homogeneous nucleation and subsequent cluster growth remains to be fully established. Using quantum chemical calculations, we propose a new mechanistic framework for the formation and subsequent growth of iodine oxide aerosols, which takes advantage of non-covalent interactions between iodine oxides (I2O5 and I2O4) and iodine acids (HIO3 and HIO2). Larger iodine oxide clusters are suggested to be formed in a facile manner and with enhanced exothermicity...
October 19, 2018: Journal of the American Chemical Society
Timothy C Ricard, Srinivasan Sesha Iyengar
Weak interactions have a critical role in accurately portraying conformational change. However the computational study of these often require large basis electronic structure calculations that are generally cost-prohibitive within ab initio molecular dynamics. Here, we present, a new approach to efficiently obtain AIMD trajectories in agreement with large, triple-zeta, polarized valence basis functions, at much reduced computational cost. For example, it follows from our studies that AIMD trajectories can indeed be constructed in agreement with basis sets such as 6-311++G(2df,2pd) with computational effort commensurate with those from much smaller basis sets such as 6-31+G(d), for polypeptides systems with 100+ atoms...
October 18, 2018: Journal of Chemical Theory and Computation
Maneesh K Misra, Danillo G Augusto, Gonzalo Montero Martin, Neda Nemat-Gorgani, Jürgen Sauter, Jan A Hofmann, James A Traherne, Betsy González-Quezada, Clara Gorodezky, Will P Bultitude, Wesley Marin, Cynthia Vierra-Green, Kirsten M Anderson, Antonio Balas, Jose L Caro-Oleas, Elisa Cisneros, Francesco Colucci, Ravi Dandekar, Sally M Elfishawi, Marcelo A Fernández-Viña, Merhan Fouda, Rafael González-Fernández, Arend Große, Maria J Herrero-Mata, Sam Q Hollenbach, Steven G E Marsh, Alex Mentzer, Derek Middleton, Ashley Moffett, Miguel A Moreno-Hidalgo, Ghada I Mossallam, Annettee Nakimuli, Jorge R Oksenberg, Stephen J Oppenheimer, Peter Parham, Maria-Luiza Petzl-Erler, Dolores Planelles, Florentino Sánchez-García, Francisco Sánchez-Gordo, Alexander H Schmidt, John Trowsdale, Luciana B Vargas, Jose L Vicario, Carlos Vilches, Paul J Norman, Jill A Hollenbach
The goals of the KIR component of the 17th International HLA and Immunogenetics Workshop (IHIW) were to encourage and educate researchers to begin analyzing KIR at allelic resolution, and to survey the nature and extent of KIR allelic diversity across human populations. To represent worldwide diversity, we analyzed 1269 individuals from ten populations, focusing on the most polymorphic KIR genes, which express receptors having three immunoglobulin (Ig)-like domains (KIR3DL1/S1, KIR3DL2 and KIR3DL3). We identified 13 novel alleles of KIR3DL1/S1, 13 of KIR3DL2 and 18 of KIR3DL3...
October 12, 2018: Human Immunology
Zoltan Varga, Kelsey A Parker, Donald G Truhlar
Diabatization converts adiabatic electronic states to diabatic states, which can be fit with smooth functions, thereby decreasing the computational time for simulations. Here we present a new diabatization scheme based on components of the nonadiabatic couplings and the adiabatic energy gradients. The nonadiabatic couplings are multi-dimensional vectors that are singular along conical intersection seams, and this makes them essentially impossible to fit; furthermore they have unphysical aspects due to the assumptions of the generalized Born-Oppenheimer scheme, and therefore they are not usually used in diabatization schemes...
October 15, 2018: Physical Chemistry Chemical Physics: PCCP
Jorge I Amaro-Estrada, Jorge Hernández-Cobos, Humberto Saint-Martin, Laurent Maron, Alejandro Ramírez-Solís
We address the aqueous microsolvation of the CH3 HgCl and CH3 HgOH molecules using a stepwise hydration scheme including up to 33 water molecules and compare our results with the previously studied HgCl2 , HgClOH, and Hg(OH)2 complexes. Optimized geometries and Gibbs free energies were obtained at the B3PW91/aug-RECP(Hg)-6-31G(d,p) level. At least 33 water molecules were required to build the first solvation shell around both methylmercury compounds. Optimized geometries were found having favorable interactions of water molecules with Hg, Cl, and the OH moiety...
October 14, 2018: Journal of Chemical Physics
John J Oppenheimer, Vivian Hernandez-Trujillio, Stanley M Fineman
No abstract text is available yet for this article.
October 9, 2018: Annals of Allergy, Asthma & Immunology
Gastón J Piñeiro, Erika De Sousa-Amorim, Manel Solé, José Ríos, Miguel Lozano, Frederic Cofán, Pedro Ventura-Aguiar, David Cucchiari, Ignacio Revuelta, Joan Cid, Eduard Palou, Josep M Campistol, Federico Oppenheimer, Jordi Rovira, Fritz Diekmann
BACKGROUND: Chronic active antibody-mediated rejection (c-aABMR) is an important cause of allograft failure and graft loss in long-term kidney transplants. METHODS: To determine the efficacy and safety of combined therapy with rituximab, plasma exchange (PE) and intravenous immunoglobulins (IVIG), a cohort of patients with transplant glomerulopathy (TG) that met criteria of active cABMR, according to BANFF'17 classification, was identified. RESULTS: We identified 62 patients with active c-aABMR and TG (cg ≥ 1)...
October 11, 2018: BMC Nephrology
Myung-Hwan Whangbo, Shuiquan Deng, Juergen Koehler, Arndt Simon
The origin of interband electron pairing responsible for enhancing superconductivity and the factors controlling its strength were examined. We show that the interband electron pairing is a natural consequence of breaking down the Born-Oppenheimer approximation during the electron-phonon interactions. Its strength is determined by the pair-state excitations around the Fermi surfaces that take place to form a superconducting state. Fermi surfaces favorable for the pairing were found and its implications were discussed...
October 8, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
Sainish Sharma, Timothy G Wright, Nicholas A Besley
The protonated water clusters present in the D-region of the ionosphere have been postulated to be formed from cluster ions such as O2+·(H2O)n and NO+·(H2O)n, although the detailed mechanism of the underlying reactions is not understood. Second order Møller-Plesset perturbation theory based Born-Oppenheimer ab initio molecular dynamics (AIMD) simulations of the reactions of the O2+·(H2O)n and NO+·(H2O)n cluster ions to form protonated water clusters reveal different mechanisms for the O2+ and NO+ based ions...
October 17, 2018: Physical Chemistry Chemical Physics: PCCP
Vivian Hernandez-Trujillo, John J Oppenheimer, David A Khan
No abstract text is available yet for this article.
September 29, 2018: Annals of Allergy, Asthma & Immunology
Anna C Zaia Rodrigues, Maria Laura Messi, Zhong-Min Wang, Martin C Abba, Andrea Pereyra, Alexander Birbrair, Tan Zhang, Meaghan O'Meara, Ping Kwan, Elsa I S Lopez, Monte S Willis, Akiva Mintz, D Clark Files, Cristina Furdui, Ronald W Oppenheim, Osvaldo Delbono
AIM: Symptoms of autonomic failure are frequently the presentation of advanced age and neurodegenerative diseases that impair adaptation to common physiologic stressors. The aim of this work is to examine the interaction between the sympathetic and motor nervous system, the involvement of the sympathetic nervous system (SNS) in neuromuscular junction (NMJ) presynaptic motor function, the stability of postsynaptic molecular organization, and the skeletal muscle composition and function...
September 30, 2018: Acta Physiologica
Luis San Román, Bijoy K Menon, Jordi Blasco, María Hernández-Pérez, Antoni Dávalos, Charles B L M Majoie, Bruce C V Campbell, Francis Guillemin, Hester Lingsma, René Anxionnat, Jonathan Epstein, Jeffrey L Saver, Henk Marquering, John H Wong, Demetrius Lopes, Gernot Reimann, Hubert Desal, Diederik W J Dippel, Shelagh Coutts, Richard du Mesnil de Rochemont, Dileep Yavagal, Jean Christophe Ferre, Yvo B W E M Roos, David S Liebeskind, Robert Lenthall, Carlos Molina, Fahad S Al Ajlan, Vivek Reddy, Dar Dowlatshahi, Sourour Nader-Antoine, Catherine Oppenheim, Alim P Mitha, Stephen M Davis, Christian Weimar, Robert J van Oostenbrugge, Erik Cobo, Timothy J Kleinig, Geoffrey A Donnan, Aad van der Lugt, Andrew M Demchuk, Olvert A Berkhemer, Anna M M Boers, Gary A Ford, Keith W Muir, B Scott Brown, Tudor Jovin, Wim H van Zwam, Peter J Mitchell, Michael D Hill, Phil White, Serge Bracard, Mayank Goyal
BACKGROUND: Evidence regarding whether imaging can be used effectively to select patients for endovascular thrombectomy (EVT) is scarce. We aimed to investigate the association between baseline imaging features and safety and efficacy of EVT in acute ischaemic stroke caused by anterior large-vessel occlusion. METHODS: In this meta-analysis of individual patient-level data, the HERMES collaboration identified in PubMed seven randomised trials in endovascular stroke that compared EVT with standard medical therapy, published between Jan 1, 2010, and Oct 31, 2017...
October 2018: Lancet Neurology
Guillaume Gravel, Grégoire Boulouis, Wagih Benhassen, Christine Rodriguez-Regent, Denis Trystram, Myriam Edjlali-Goujon, Jean-François Meder, Catherine Oppenheim, Serge Bracard, Waleed Brinjikji, Olivier N Naggara
OBJECTIVE: Our aim was to compare the clinical outcome of patients with ischaemic stroke with anterior large vessel occlusion treated with stent retrievers and/or contact aspiration mechanical thrombectomy (MT) under general anaesthesia (GA) or conscious sedation non-GA through a systematic review and meta-analysis. METHODS: The literature was searched using PubMed, Embase and Cochrane databases to identify studies reporting on anaesthesia and MT. Using fixed or random weighted effect, we evaluated the following outcomes: 3-month mortality, modified Rankin Score (mRs) 0-2, recanalisation success (thrombolysis in cerebral infarction (TICI) ≥2b) and symptomatic intracerebral haemorrhagic (sICH) transformation...
September 26, 2018: Journal of Neurology, Neurosurgery, and Psychiatry
Bishoy Zakhary, Beno W Oppenheimer
No abstract text is available yet for this article.
September 17, 2018: Journal of Critical Care
Daniil V Ilyin, William A Goddard, Julius J Oppenheim, Tao Cheng
This paper presents our vision of how to use in silico approaches to extract the reaction mechanisms and kinetic parameters for complex condensed-phase chemical processes that underlie important technologies ranging from combustion to chemical vapor deposition. The goal is to provide an analytic description of the detailed evolution of a complex chemical system from reactants through various intermediates to products, so that one could optimize the efficiency of the reactive processes to produce the desired products and avoid unwanted side products...
September 21, 2018: Proceedings of the National Academy of Sciences of the United States of America
Mattia Melosso, Luca Bizzocchi, Filippo Tamassia, Claudio Degli Esposti, Elisabetta Canè, Luca Dore
The rotational spectrum of 15ND in its ground electronic X3Σ- state has been observed for the first time. Forty-three hyperfine-structure components belonging to the ground and ν = 1 vibrational states have been recorded with a frequency-modulation millimeter-/submillimeter-wave spectrometer. These new measurements, together with the ones available for the other isotopologues NH, ND, and 15NH, have been simultaneously analysed using the Dunham model to represent the ro-vibrational, fine, and hyperfine energy contributions...
September 21, 2018: Physical Chemistry Chemical Physics: PCCP
Valdeci J Pomblum, Timo Siepmann
Ernst Trömner (1868-1930) was a German neurologist and psychiatrist at the St. Georg Hospital in Hamburg. As clinician and researcher, he contributed to our understanding of various fields within neurology including language and speech disorders, hypnosis and suggestion, sleep physiology and diseases, leukemia with nervous system involvement, gait disorders, metabolic myelopathy, Parkinson's disease, organic psychosis, and schizophrenia. However, his main interest was muscle reflexes. De facto, Trömner described a variant of the Achilles tendon reflex, a modification of the Oppenheim's and Babinski's reflexes, "rediscovered" the corneomandibular reflex and described the joint reflexes of the lower extremities as well as a muscle stretch reflex of the diaphragm...
September 19, 2018: Neurological Sciences
Drauzio Oppenheimer, Agatha Ramos Oppenheimer, Sthefano Teixeira de Vilhena, Augusto Castelli Von Atzingen
OBJECTIVE:  Assisted reproduction combines innovative technologies and new forms of procreation through gamete donation; however, it also leads to moral and ethical issues and to the wide application of referential bioethics. The objective of the present study was to understand the bioethical context of shared oocyte donation. METHODS:  The present qualitative study used the Collective Subject Discourse methodology to interview donors and recipients in Brazil...
September 2018: Revista Brasileira de Ginecologia e Obstetrícia
Emma M McCarthy, Hayley Floyd, Owen Addison, Zhenyu J Zhang, Pola Goldberg Oppenheimer, Liam M Grover
Metals on metal implants have long been used in arthroplasties because of their robustness and low dislocation rate. Several relatively low-corrosion metals have been used in arthroplasty, including 316L stainless steel, titanium, and cobalt-chromium-molybdenum alloy. Debris from these implants, however, has been found to cause inflammatory responses leading to unexpected failure rates approaching 10% 7 years surgery. Safety assessment of these materials traditionally relies on the use of simple two-dimensional assays, where cells are grown on the surface of the material over a relatively short time frame...
August 31, 2018: ACS Omega
Matthew Greenhawt, John J Oppenheimer
No abstract text is available yet for this article.
September 2018: Annals of Allergy, Asthma & Immunology
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