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https://www.readbyqxmd.com/read/27907867/adsorption-characteristics-of-adsorbent-resins-and-antioxidant-capacity-for-enrichment-of-phenolics-from-two-phase-olive-waste
#1
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...
November 24, 2016: 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
#2
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...
November 30, 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
#3
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
https://www.readbyqxmd.com/read/27779323/an-in-silico-approach-to-cytotoxicity-of-pharmaceuticals-and-personal-care-products-on-the-rainbow-trout-liver-cell-line-rtl-w1
#4
Serli Önlü, Melek Türker Saçan
The authors constructed novel, robust and validated linear Quantitative Structure-Toxicity Relationship (QSTR) models in line with OECD criteria using the two cytotoxicity data sets which were obtained from the Alamar Blue (AB) and 5-carboxyfluorescein diacetate acetoxymethyl ester (CFDA-AM) assays. The data sets comprise the cytotoxic effect of structurally diverse and widely used pharmaceuticals, synthetic musks and industrial chemicals on the rainbow trout (Oncorhynchus mykiss) liver cell line RTL-W1. Common descriptors defined the relationship between structure and cytotoxicity for both the AB and the CFDA-AM assays which measure the metabolic activity and membrane integrity, respectively...
October 25, 2016: Environmental Toxicology and Chemistry
https://www.readbyqxmd.com/read/27755876/effect-of-ions-on-h-bond-structure-and-dynamics-at-the-quartz-101-water-interface
#5
Mark J DelloStritto, James David Kubicki, Jorge Osvaldo Sofo
We use ab-initio molecular dynamics simulations to study the effect of ions on the structure and dynamics of the quartz(101)-water interface. We study several IA (Na(+),Rb(+)) and IIA (Mg(2+),Sr(2+)) cations, with Cl(-) as counterion, adsorbed onto acidic, neutral, and basic surface configurations at 300K and 373K. We find that both cations and anions can bond directly to the surface and perturb the local H-bond network. The adsorbed ions promote the formation of intrasurface H-bonds, as shown by vibrational density of states and orientations of the surface silanols...
October 18, 2016: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/27588755/comparative-analysis-of-immune-repertoires-between-bactrian-camel-s-conventional-and-heavy-chain-antibodies
#6
Xinyang Li, Xiaobo Duan, Kai Yang, Wei Zhang, Changjiang Zhang, Longfei Fu, Zhe Ren, Changxi Wang, Jinghua Wu, Ruxue Lu, Yanrui Ye, Mengying He, Chao Nie, Naibo Yang, Jian Wang, Huanming Yang, Xiao Liu, Wen Tan
Compared to classical antibodies, camel heavy chain antibodies (HCAbs) are smaller in size due to lack of the light chain and the first constant domain of the heavy chain (CH1 region). The variable regions of HCAbs (VHHs) are more soluble and stable than that of conventional antibodies (VHs). Even with such simple structure, they are still functional in antigen binding. Although HCAbs have been extensively investigated over the past two decades, most efforts have been based upon low throughput sequence analysis, and there are only limited reports trying to analyze and describe the complete immune repertoire (IR) of camel HCAbs...
2016: PloS One
https://www.readbyqxmd.com/read/27484317/left-ventricular-mechanics-in-untrained-and-trained-males-with-tetraplegia
#7
Katharine Dianne Currie, Christopher R West, Eric J Stöhr, Andrei V Krassioukov
Reduced left ventricular (LV) function is common in tetraplegia, yet it is unknown if intrinsic myocardial function is attenuated. This study examined the effect of SCI and exercise-training status on LV mechanics (intrinsic function) and LV systolic/diastolic function by comparing untrained (UT) and trained (TT) individuals with tetraplegia, and able-bodied (AB) individuals. Individuals with tetraplegia had a traumatic, chronic, motor-complete cervical spinal cord injury. Nine UT males (40±10 yrs), eight TT males (30±5 yrs) and nine AB males (37±9 yrs) participated in the study...
August 3, 2016: Journal of Neurotrauma
https://www.readbyqxmd.com/read/27478964/non-noble-metal-nanoparticle-supported-on-metal-organic-framework-as-an-efficient-and-durable-catalyst-for-promoting-h2-production-from-ammonia-borane-under-visible-light-irradiation
#8
Meicheng Wen, Yiwen Cui, Yasutaka Kuwahara, Kohsuke Mori, Hiromi Yamashita
In this work, we propose a straightforward method to enhance the catalytic activity of AB dehydrogenation by using non-noble-metal nanoparticle supported on chromium-based metal-organic framework (MIL-101). It was demonstrated to be effective for hydrogen generation from ammonia borane under assistance of visible light irradiation as a noble-metal-free catalyst. The catalytic activity of metal nanoparticles supported on MIL-101 under visible light irradiation is remarkably higher than that without light irradiation...
August 24, 2016: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/27477470/a-unified-set-of-experimental-organometallic-data-used-to-evaluate-modern-theoretical-methods
#9
Rajesh K Raju, Ashfaq A Bengali, Edward N Brothers
We applied a test set of ligand dissociation enthalpies derived entirely from a unified experimental approach to evaluate the efficacy of various methods for modeling organometallic chemistry. This differs from most benchmarking studies, as it is common to evaluate theoretical methods by using more computationally expensive calculations to provide the "target" values. With an aim of presenting the 'best suited functional/functionals' for calculations involving the metal-ligand bond dissociation enthalpies (BDEs) of organometallic complexes, we utilized a database of 30 experimental metal-ligand bond dissociation enthalpies, and tested for 101 density functionals and 2 ab initio methods, all with a large basis set...
September 21, 2016: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/27242125/associations-of-serum-anti-ganglioside-antibodies-and-inflammatory-markers-in-diabetic-peripheral-neuropathy
#10
Shengjie Ge, Jing Xie, Lequn Zheng, Lijuan Yang, Hong Zhu, Xingbo Cheng, Feixia Shen
AIMS: To investigate the associations between inflammatory markers, serum anti-ganglioside antibodies (anti-GS-ab), serum plasminogen activator inhibitor-1 (PAI-1), tumor necrosis factor-α (TNF-α), C-reactive protein (CRP), and diabetic peripheral neuropathy (DPN). METHODS: Study subjects were divided into three groups: normal group (N group) with 101 healthy individuals; diabetes mellitus without peripheral neuropathy group (DM group) with 87 patients; and DPN group with 178 cases...
December 0: Diabetes Research and Clinical Practice
https://www.readbyqxmd.com/read/27157745/polyaniline-graphene-oxide-nanocomposite-sensor-for-quantification-of-calcium-channel-blocker-levamlodipine
#11
Rajeev Jain, Ankita Sinha, Ab Lateef Khan
A novel polyaniline-graphene oxide nanocomposite (PANI/GO/GCE) sensor has been fabricated for quantification of a calcium channel blocker drug levamlodipine (LAMP). Fabricated sensor has been characterized by electrochemical impedance spectroscopy, square wave and cyclic voltammetry, Raman spectroscopy and Fourier transform infrared (FTIR) spectroscopy. The developed PANI/GO/GCE sensor has excellent analytical performance towards electrocatalytic oxidation as compared to PANI/GCE, GO/GCE and bare GCE. Under optimized experimental conditions, the fabricated sensor exhibits a linear response for LAMP for its oxidation over a concentration range from 1...
August 1, 2016: Materials Science & Engineering. C, Materials for Biological Applications
https://www.readbyqxmd.com/read/27113605/multicentre-comparison-of-a-diagnostic-assay-aquaporin-4-antibodies-in-neuromyelitis-optica
#12
Patrick Waters, Markus Reindl, Albert Saiz, Kathrin Schanda, Friederike Tuller, Vlastimil Kral, Petra Nytrova, Ondrej Sobek, Helle Hvilsted Nielsen, Torben Barington, Søren T Lillevang, Zsolt Illes, Kristin Rentzsch, Achim Berthele, Tímea Berki, Letizia Granieri, Antonio Bertolotto, Bruno Giometto, Luigi Zuliani, Dörte Hamann, E Daniëlle van Pelt, Rogier Hintzen, Romana Höftberger, Carme Costa, Manuel Comabella, Xavier Montalban, Mar Tintoré, Aksel Siva, Ayse Altintas, Günnur Deniz, Mark Woodhall, Jacqueline Palace, Friedemann Paul, Hans-Peter Hartung, Orhan Aktas, Sven Jarius, Brigitte Wildemann, Christian Vedeler, Anne Ruiz, M Isabel Leite, Peter Trillenberg, Monika Probst, Sandra Saschenbrecker, Angela Vincent, Romain Marignier
OBJECTIVE: Antibodies to cell surface central nervous system proteins help to diagnose conditions which often respond to immunotherapies. The assessment of antibody assays needs to reflect their clinical utility. We report the results of a multicentre study of aquaporin (AQP) 4 antibody (AQP4-Ab) assays in neuromyelitis optica spectrum disorders (NMOSD). METHODS: Coded samples from patients with neuromyelitis optica (NMO) or NMOSD (101) and controls (92) were tested at 15 European diagnostic centres using 21 assays including live (n=3) or fixed cell-based assays (n=10), flow cytometry (n=4), immunohistochemistry (n=3) and ELISA (n=1)...
September 2016: Journal of Neurology, Neurosurgery, and Psychiatry
https://www.readbyqxmd.com/read/27073191/giant-magnetic-anisotropy-in-doped-single-layer-molybdenum-disulfide-and-fluorographene
#13
J Sivek, H Sahin, B Partoens, F M Peeters
Stable monolayer materials based on existing, well known and stable two-dimensional crystal fluorographene and molybdenum disulfide are predicted to exhibit a huge magnetocrystalline anisotropy when functionalized with adsorbed transition metal atoms at vacant sides. Ab initio calculations within the density-functional theory formalism were performed to investigate the adsorption of the transitional metals in a single S (or F) vacancy of monolayer molybdenum disulfide (or fluorographene). We found strong bonding of the transitional metal atoms to the vacant sites with binding energies ranging from 2...
May 18, 2016: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/26963288/the-effect-of-molecular-conformation-on-the-accuracy-of-theoretical-1-h-and-13-c-chemical-shifts-calculated-by-ab-initio-methods-for-metabolic-mixture-analysis
#14
Eisuke Chikayama, Yudai Shimbo, Keiko Komatsu, Jun Kikuchi
NMR spectroscopy is a powerful method for analyzing metabolic mixtures. The information obtained from an NMR spectrum is in the form of physical parameters, such as chemical shifts, and construction of databases for many metabolites will be useful for data interpretation. To increase the accuracy of theoretical chemical shifts for development of a database for a variety of metabolites, the effects of sets of conformations (structural ensembles) and the levels of theory on computations of theoretical chemical shifts were systematically investigated for a set of 29 small molecules in the present study...
April 14, 2016: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/26946187/clinical-results-of-ab-interno-trabeculotomy-using-the-trabectome-in-patients-with-pigmentary-glaucoma-compared-to-primary-open-angle-glaucoma
#15
Handan Akil, Vikas Chopra, Alex Huang, Nils Loewen, Jonathan Noguchi, Brian A Francis
BACKGROUND: To evaluate outcomes of Trabectome on pigmentary glaucoma (PG) patients compared to matched controls with primary open angle glaucoma (POAG). DESIGN: Prospective comparison study PARTICIPANTS: A total of 101 POAG cases were matched with 101 pigmentary glaucoma cases. METHODS: Data of the patients diagnosed with PG or POAG was obtained from Trabectome Study Group Database. A one-to-one exact matching was performed between POAG and pigmentary cases based on type of surgery, baseline IOP and baseline number of glaucoma medications...
March 6, 2016: Clinical & Experimental Ophthalmology
https://www.readbyqxmd.com/read/26908444/x-linked-fhl1-as-a-novel-therapeutic-target-for-head-and-neck-squamous-cell-carcinoma
#16
Wei Cao, Jiannan Liu, Ronghui Xia, Lu Lin, Xu Wang, Meng Xiao, Chenping Zhang, Jiang Li, Tong Ji, Wantao Chen
To identify X-linked novel tumor suppressors could provide novel insights to improve prognostic prediction and therapeutic strategy for some cancers. Using bioinformatics and Venn analysis of gene transcriptional profiling, we identified downregulation of X-linked four-and-a-half LIM domains protein 1 (FHL1) gene in head and neck squamous cell carcinoma (HNSCC). FHL1 functions were investigated and confirmed in vitro and in vivo. FHL1 downregulated mechanisms were analyzed in HNSCCs by using methylation specific PCR, bisulfate-based sequencing, 5-Aza-dC treatment and chromatin immunoprecipitation assays...
March 22, 2016: Oncotarget
https://www.readbyqxmd.com/read/26829442/%C3%AE-cell-mass-in-nondiabetic-autoantibody-positive-subjects-an-analysis-based-on-the-network-for-pancreatic-organ-donors-database
#17
Marc Diedisheim, Roberto Mallone, Christian Boitard, Etienne Larger
Quantification of pancreatic slides from nPOD project reveals no difference of beta-cell mass in nondiabetic antibody-positive and antibody-negative subjects.
April 2016: Journal of Clinical Endocrinology and Metabolism
https://www.readbyqxmd.com/read/26677672/-recurrence-of-cerebral-infarction-associated-aspirin-resistance-or-chinese-medical-constitutions-a-correlation-study
#18
Li-hong Yu, Dong-xian Wang, Ya-hui Li, Qin-an Lu, Shou-jian Zong, Xing-chen Wang
OBJECTIVE: To explore the correlation between the recurrence of cerebral infarction and aspirin resistance (AR)/Chinese medical (CM) constitutions. METHODS: Totally 413 cerebral infarction patients took Aspirin Enteric-coated Tablet (100 mg per day) while receiving routine therapy, 5 days at least in a week. They were followed-up for 12 months. Aspirin sensitivity (AS) was determined using turbidimetry. CM constitutions among patients with different AS were compared...
October 2015: Chinese Journal of Integrated Traditional and Western Medicine
https://www.readbyqxmd.com/read/26627167/theoretical-investigation-of-excited-states-of-large-polyene-cations-as-model-systems-for-lightly-doped-polyacetylene
#19
Ulrike Salzner
Electronic excitations of polyene cations with chain lengths of up to 101 CH units were investigated as model systems for lightly doped polyacetylene (PA). Since high level ab initio calculations such as complete active space perturbation theory (CASPT2) are limited to systems with about 14 CH units, the performances of time-dependent Hartree-Fock (TDHF) and time-dependent density functional theory (TDDFT) were evaluated. It turned out that TDDFT excitations energies are much more accurate for polyene cations than for neutral polyenes...
January 2007: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/26626685/ab-initio-simulations-of-the-101-surfaces-of-potassium-dihydrogenphosphate-kdp
#20
Damien J Carter, Andrew L Rohl, Julian D Gale
We have used density functional calculations to examine the (101) surfaces of KDP, under vacuum, nitrogen, and aqueous conditions, and these simulations are found to agree well with nanoscale experimental studies demonstrating that the density functional calculations are providing a good description of the surfaces of this complex inorganic salt.
May 2006: Journal of Chemical Theory and Computation
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