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https://www.readbyqxmd.com/read/29148556/co2-adsorption-on-anatase-tio2-101-surfaces-a-combination-of-uhv-ftirs-and-first-principles-studies
#1
Yunjun Cao, Min Yu, Shandong Qi, Tingting Wang, Shiming Huang, Zhengfeng Ren, Shishen Yan, Shujun Hu, Mingchun Xu
The CO2 adsorption and dynamic behaviors on single crystal anatase TiO2(101) surfaces were investigated by UHV-FTIRS and first-principles calculations. The IRRAS results at 90 K show that the ν3(OCO) asymmetric stretching vibration of adsorbed CO2 exhibits band splitting at rather low CO2 coverage in p-polarized IR spectra for the IR beam incident along the [101[combining macron]] direction. Co-adsorbed CO can prevent such band splitting. Ab initio molecular dynamics (AIMD) simulations revealed that the adsorbed CO2 at finite temperature does not keep a stationary adsorption state but keeps a certain swing motion: one end of the linear CO2 molecule binds to surface Ti5c sites and the other end swings within the (010) plane with a tilted angle distribution ranging from 10° to 60° relative to the [101[combining macron]] direction...
November 17, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29145599/a-role-for-thiopurine-metabolites-in-the-synergism-between-thiopurines-and-infliximab-in-inflammatory-bowel-disease
#2
Ditte V Mogensen, Jørn Brynskov, Mark A Ainsworth, Jacob Nersting, Kjeld Schmiegelow, Casper Steenholdt
Background: Interactions between principal cytotoxic thiopurine metabolites, 6-thioguanine nucleotides (6-TGN), and infliximab (IFX) and anti-IFX antibodies (Abs) may contribute to higher effectiveness of IFX-thiopurine-combination therapy than monotherapies in inflammatory bowel disease. Methods: To examine if thiopurine metabolites influenced trough IFX and anti-IFX Abs, 89 patients previously assessed for anti-IFX Abs were included. To assess if IFX influenced thiopurine metabolites, 8 patients having responded to 12 weeks of intensified IFX at a constant thiopurine dosing were included...
November 14, 2017: Journal of Crohn's & Colitis
https://www.readbyqxmd.com/read/29096480/quasi-chemical-theory-of-f-aq-the-no-split-occupancies-rule-revisited
#3
Mangesh I Chaudhari, Susan B Rempe, Lawrence R Pratt
We use ab initio molecular dynamics (AIMD) calculations and quasi-chemical theory (QCT) to study the inner-shell structure of F(-)(aq) and to evaluate that single-ion free energy under standard conditions. Following the "no split occupancies" rule, QCT calculations yield a free energy value of -101 kcal/mol under these conditions, in encouraging agreement with tabulated values (-111 kcal/mol). The AIMD calculations served only to guide the definition of an effective inner-shell constraint. QCT naturally includes quantum mechanical effects that can be concerning in more primitive calculations, including electronic polarizability and induction, electron density transfer, electron correlation, molecular/atomic cooperative interactions generally, molecular flexibility, and zero-point motion...
October 28, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29023929/friendship-in-war-camaraderie-and-prevention-of-posttraumatic-stress-disorder-prevention
#4
Michael D Nevarez, Hannah M Yee, Robert J Waldinger
Aspects of social support during combat deployment, such as unit cohesion, have been shown to affect later posttraumatic stress disorder (PTSD) development among veterans. We utilized a longitudinal database to assess how relationship quality with fellow soldiers in World War II (WWII) might be linked with postwar PTSD symptoms. Data were available on 101 men who experienced combat exposure in WWII, documented through postwar assessment. Upon study entry (1939 to 1942), data were collected on the quality of participants' early childhood relationships and their emotional adjustment during college...
October 2017: Journal of Traumatic Stress
https://www.readbyqxmd.com/read/28987852/factors-associated-with-90-day-outcomes-of-patients-with-acute-posterior-circulation-stroke-treated-by-mechnical-thrombectomy
#5
Gang Luo, Dapeng Mo, Xu Tong, David S Liebeskind, Ligang Song, Ning Ma, Feng Gao, Xuan Sun, Xuelei Zhang, Bo Wang, Baixue Jia, Alejandro Fernandez-Escobar, Zhongrong Miao
BACKGROUND AND PURPOSE: Early recanalization of acute posterior circulation stroke due to large intracranial vessel occlusion by mechanical thrombectomy with stent retrievers may improve the outcome of patients. However, evidence of patient selection is still lacking. The study investigated the prognostic factors of acute posterior circulation stroke due to large intracranial arterial occlusion when treated withstent retriever thrombectomy. METHODS: A total of 69 patients from March 2012 to November 2016 were included in the study...
October 5, 2017: World Neurosurgery
https://www.readbyqxmd.com/read/28917298/high-prevalence-of-bovine-cysticercosis-found-during-evaluation-of-different-post-mortem-detection-techniques-in-belgian-slaughterhouses
#6
Famke Jansen, Pierre Dorny, Dirk Berkvens, Anke Van Hul, Nick Van den Broeck, Caroline Makay, Nicolas Praet, Ramon Marc Eichenberger, Peter Deplazes, Sarah Gabriël
Bovine cysticercosis (BCC), caused by the helminth Taenia saginata, is currently diagnosed solely by official meat inspection (MI) based on macroscopic detection of viable cysticerci or typical lesions of degenerated larvae. MI has a known low sensitivity (<16%), leading to a large proportion of infected cattle carcasses entering the human food chain and posing a risk to public health. Prevalence in Belgium based on MI results is estimated at around 0.22%. Due to the low sensitivity of MI, alternative techniques to detect BCC should be considered...
September 15, 2017: Veterinary Parasitology
https://www.readbyqxmd.com/read/28768844/prognostic-relevance-of-mog-antibodies-in-children-with-an-acquired-demyelinating-syndrome
#7
MULTICENTER STUDY
Eva-Maria Hennes, Matthias Baumann, Kathrin Schanda, Banu Anlar, Barbara Bajer-Kornek, Astrid Blaschek, Sigrid Brantner-Inthaler, Katharina Diepold, Astrid Eisenkölbl, Thaddäus Gotwald, Georgi Kuchukhidze, Ursula Gruber-Sedlmayr, Martin Häusler, Romana Höftberger, Michael Karenfort, Andrea Klein, Johannes Koch, Verena Kraus, Christian Lechner, Steffen Leiz, Frank Leypoldt, Simone Mader, Klaus Marquard, Imke Poggenburg, Daniela Pohl, Martin Pritsch, Markus Raucherzauner, Mareike Schimmel, Charlotte Thiels, Daniel Tibussek, Silvia Vieker, Carolin Zeches, Thomas Berger, Markus Reindl, Kevin Rostásy
OBJECTIVE: To assess the prognostic value of MOG antibodies (abs) in the differential diagnosis of acquired demyelinating syndromes (ADS). METHODS: Clinical course, MRI, MOG-abs, AQP4-abs, and CSF cells and oligoclonal bands (OCB) in children with ADS and 24 months of follow-up were reviewed in this observational prospective multicenter hospital-based study. RESULTS: Two hundred ten children with ADS were included and diagnosed with acute disseminated encephalomyelitis (ADEM) (n = 60), neuromyelitis optica spectrum disorder (NMOSD) (n = 12), clinically isolated syndrome (CIS) (n = 101), and multiple sclerosis (MS) (n = 37) after the first episode...
August 29, 2017: Neurology
https://www.readbyqxmd.com/read/28711052/diffusion-and-reaction-pathways-of-water-near-fully-hydrated-tio2-surfaces-from-ab-initio-molecular-dynamics
#8
Lorenzo Agosta, Erik G Brandt, Alexander P Lyubartsev
Ab initio molecular dynamics simulations are reported for water-embedded TiO2 surfaces to determine the diffusive and reactive behavior at full hydration. A three-domain model is developed for six surfaces [rutile (110), (100), and (001), and anatase (101), (100), and (001)] which describes waters as "hard" (irreversibly bound to the surface), "soft" (with reduced mobility but orientation freedom near the surface), or "bulk." The model explains previous experimental data and provides a detailed picture of water diffusion near TiO2 surfaces...
July 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28667286/abo-blood-type-correlates-with-survival-in-hepatocellular-carcinoma-following-hepatectomy
#9
Tao Wu, Xiao-An Ma, Guo-Qing Wang, Qing Li, Miao-Jing Li, Jin-Yue Guo, Xuan Liang, Zhi-Ping Ruan, Tao Tian, Ke-Jun Nan, Li-Na Liu, Hui Guo
ABO blood types are associated with the prognosis of several malignancies. However, the role of the ABO blood type in hepatocellular carcinoma (HCC) remains elusive. Here, we evaluated the prognostic role of the ABO blood group in 691 HCC patients after hepatectomy by Cox regression analysis. A prognostic nomogram was generated to predict the 3 and 5-year overall survival (OS). A total of 262 HCC patients (37.9%) had blood group O, 199 (28.8%) had blood group A, 165 (23.9%) had blood group B, and 65 (9.4%) had blood group AB...
June 30, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28527949/microproteome-of-dentoalveolar-tissues
#10
Cristiane R Salmon, Ana Paula O Giorgetti, Adriana F Paes Leme, Romênia R Domingues, Tamara N Kolli, Brian L Foster, Francisco H Nociti
Proteomic analysis of extracellular matrices (ECM) of dentoalveolar tissues can provide insights into developmental, pathological, and reparative processes. However, targeted dissection of mineralized tissues, dental cementum (DC), alveolar bone (AB), and dentin (DE), presents technical difficulties. We demonstrate an approach combining EDTA decalcification and laser capture microdissection (LCM), followed by liquid chromatography coupled to tandem mass spectrometry (LC-MS/MS), to analyze proteome profiles of these tissues...
May 17, 2017: Bone
https://www.readbyqxmd.com/read/28471766/what-works-reaching-universal-hiv-testing-lessons-from-hptn-071-popart-trial-in-zambia
#11
Kwame Shanaube, Ab Schaap, Sian Floyd, Mwelwa Phiri, Sam Griffith, Joseph Chaila, Peter Bock, Richard Hayes, Sarah Fidler, Helen Ayles
OBJECTIVE: To determine the uptake of home-based HIV counselling and testing (HCT) in four HPTN 071 (PopART) trial communities (implementing a 'full' combination HIV prevention package that includes universal HIV testing and treatment) in Zambia. We also explore factors associated with uptake of HCT in these communities. DESIGN: HPTN 071 (PopART) is a three-arm community-randomized trial in 12 communities in Zambia and nine communities in South Africa evaluating the impact of a combination HIV prevention package, including universal HIV testing and treatment, on HIV incidence...
July 17, 2017: AIDS
https://www.readbyqxmd.com/read/28346471/effect-of-functional-sympathetic-nervous-system-impairment-of-the-liver-and-abdominal-visceral-adipose-tissue-on-circulating-triglyceride-rich-lipoproteins
#12
Michael F La Fountaine, Christopher M Cirnigliaro, Steven C Kirshblum, Cristin McKenna, William A Bauman
BACKGROUND: Interruption of sympathetic innervation to the liver and visceral adipose tissue (VAT) in animal models has been reported to reduce VAT lipolysis and hepatic secretion of very low density lipoprotein (VLDL) and concentrations of triglyceride-rich lipoprotein particles. Whether functional impairment of sympathetic nervous system (SNS) innervation to tissues of the abdominal cavity reduce circulating concentrations of triglyceride (TG) and VLDL particles (VLDL-P) was tested in men with spinal cord injury (SCI)...
2017: PloS One
https://www.readbyqxmd.com/read/28298110/near-infrared-overtone-voh-2-%C3%A2-0-spectroscopy-of-ne-h2o-clusters
#13
Michael P Ziemkiewicz, Christian Pluetzer, Michael Wojcik, Jérôme Loreau, Ad van der Avoird, David J Nesbitt
Vibrationally state selective overtone spectroscopy and dynamics of weakly bound Ne-H2O complexes (D0((para)) = 31.67 cm(-1), D0((ortho)) = 34.66 cm(-1)) are reported for the first time, based on near infrared excitation of van der Waals cluster bands correlating with vOH = 2 ← 0 overtone transitions (|02(-)⟩←|00(+)⟩ and |02(+)⟩←|00(+)⟩) 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 ab initio potential energy surface (CCSD(T)/VnZ-f12 (n = 3,4), corrected for basis set superposition error and extrapolated to the complete basis set limit) are employed for assignment of Σ←Σ,Π←Σ, and Σ←Π infrared bands in the overtone spectra, where Σ(K = 0) and Π (K = 1) represent approximate projections (K) of the body angular momentum along the Ne-H2O internuclear axis...
March 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28220115/spread-of-the-blaoxa-23-containing-tn2008-in-carbapenem-resistant-acinetobacter-baumannii-isolates-grouped-in-cc92-from-china
#14
Yisheng Chen, Jing Gao, Haomin Zhang, Chunmei Ying
The rapid expansion of carbapenem-resistant Acinetobacter baumannii (CRAB) clinical isolates is a big issue. We investigated the antibiotic susceptibility, molecular epidemiology and resistance gene of A. baumannii collected at two hospitals in Shanghai, China. Besides, the A. baumannii PCR-based replicon typing method (AB-PBRT) was conducted to categorize the plasmids into homogeneous groups on the basis of replicase genes. Most CRAB isolates showed high-level resistance to almost all antibiotics but retain susceptibility to colistin and tigecycline...
2017: Frontiers in Microbiology
https://www.readbyqxmd.com/read/28163503/pattern-reversal-visual-evoked-potential-and-cognitive-functions-in-subclinical-hypothyroid-subjects
#15
Pooja Jaiswal, Yogesh Saxena, Rani Gupta, Rajeev Mohan Kaushik
BACKGROUND: Central nervous system (CNS) involvement is insidious and may occur early in subclinical hypothyroid (SCH) state which can be picked up by electrophysiological study. This study aims to record visual evoked potential (VEP), event-related latency and cognitive functions, and find their association with the levels of serum thyroid-stimulating hormone (TSH) in patients with SCH. MATERIALS AND METHODS: In this cross-sectional study, 36 adult SCH patients and an equal number of age- and sex-matched euthyroid controls were included...
December 2016: Journal of Neurosciences in Rural Practice
https://www.readbyqxmd.com/read/28058086/ab-initio-investigation-of-polyethylene-glycol-coating-of-tio2-surfaces
#16
Daniele Selli, Cristiana Di Valentin
In biomedical applications, TiO2 nanoparticles are generally coated with polymers to prevent agglomeration, improve biocompatibility, and reduce cytotoxicity. Although the synthesis processes of such composite compounds are well established, there is still a substantial lack of information on the nature of the interaction between the titania surface and the organic macromolecules. In this work, the adsorption of polyethylene glycol (PEG) on the TiO2 (101) anatase surface is modeled by means of dispersion-corrected density functional theory (DFT-D2) calculations...
December 29, 2016: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28046506/th-ab-201-08-ion-chamber-dose-measurements-problems-with-the-temperature-pressure-correction-factor
#17
A Bourgouin, M McEwen
PURPOSE: To investigate the behavior of ionization chambers over a wide pressure range. METHODS: Three cylindrical and two parallel-plate designs of ion chamber were investigated. The ion chambers were placed in vessel where the pressure was varied from atmospheric (101 kPa) down to 5 kPa. Measurements were made using 60Co and high-energy electron beams. The pressure was measured to better than 0.1% and multiple data sets were obtained for each chamber at both polarities to investigate pressure cycling and dependency on the sign of the charge collected...
June 2016: Medical Physics
https://www.readbyqxmd.com/read/27907867/adsorption-characteristics-of-adsorbent-resins-and-antioxidant-capacity-for-enrichment-of-phenolics-from-two-phase-olive-waste
#18
Zhihong Wang, Chengzhang Wang, Jiaojiao Yuan, Changwei Zhang
In this study, the adsorption properties of nine resins including polyamide resin (30-60), polyamide resin (60-100) AB-8, S-8, D-101, NKA-9, NKA-II, XDA-1 and XDA-4 for enrichment phenolics of the olive waste were investigated. XDA-1 and NKA-II were chosen for further study due to their outstanding adsorption and desorption capacity. XDA-1 and NKA-II had similar adsorption and desorption behaviors for phenolics of olive waste. The adsorption mechanism could be better explained by pseudo second-order kinetics model and Freundlich isotherm model, and the adsorption processes were spontaneously and exothermic...
January 1, 2017: Journal of Chromatography. B, Analytical Technologies in the Biomedical and Life Sciences
https://www.readbyqxmd.com/read/27901142/an-optimized-charge-penetration-model-for-use-with-the-amoeba-force-field
#19
Joshua A Rackers, Qiantao Wang, Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren, Jay W Ponder
The principal challenge of using classical physics to model biomolecular interactions is capturing the nature of short-range interactions that drive biological processes from nucleic acid base stacking to protein-ligand binding. In particular most classical force fields suffer from an error in their electrostatic models that arises from an ability to account for the overlap between charge distributions occurring when molecules get close to each other, known as charge penetration. In this work we present a simple, physically motivated model for including charge penetration in the AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Applications) force field...
December 21, 2016: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/27894268/differentiating-secondary-from-primary-dengue-using-igg-to-igm-ratio-in-early-dengue-an-observational-hospital-based-clinico-serological-study-from-north-india
#20
COMPARATIVE STUDY
Khalid Hamid Changal, Ab Hameed Raina, Adnan Raina, Manzoor Raina, Rehana Bashir, Muzamil Latief, Tanveer Mir, Qayum Hamid Changal
BACKGROUND: Secondary dengue causes more severe disease than the primary. Early on, it is important to differentiate the two. We tried to find important clinical and laboratory differences between the two for the purpose of early differentiation. METHODS: One hundred fourteen patients confirmed on reverse transcriptase-polymerase chain reaction (RT PCR) were studied. On day 2 of illness IgM and IgG indices were studied for calculation of IgG/IgM ratio. A one-step immunochromatographic assay was used for classification of patients into primary and secondary dengue...
November 28, 2016: BMC Infectious Diseases
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