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https://www.readbyqxmd.com/read/29775968/in-silico-structure-prediction-and-inhibition-mechanism-studies-of-athda14-as-revealed-by-homology-modeling-docking-molecular-dynamics-simulation
#1
Ming-Lang Zhao, Wang Wang, Hu Nie, Sha-Sha Cao, Lin-Fang Du
Histone deacetylases (HDACs) play a significant role in the epigenetic mechanism by catalyzing deacetylation of lysine on histone in both animals and plants. HDACs involved in growth, development and response to stresses in plants. Arabidopsis thaliana histone deacetylase 14 (AtHDA14) is found to localize in the mitochondria and chloroplasts, and it involved in photosynthesis and melatonin biosynthesis. However, its mechanism of action was still unknowns so far. Therefore, in this study, we constructed AtHDA14 protein model using homology modeling method, validated using PROCHECK and presented using Ramachandran plots...
May 6, 2018: Computational Biology and Chemistry
https://www.readbyqxmd.com/read/29775952/molecular-simulation-and-experimental-validation-of-resorcinol-adsorption-on-ordered-mesoporous-carbon-omc
#2
Zaki Uddin Ahmad, Bing Chao, Mas Iwan Konggidinata, Qiyu Lian, Mark E Zappi, Daniel Dianchen Gang
Numerous research works have been devoted in the adsorption area using experimental approaches. All these approaches are based on trial and error process and extremely time consuming. Molecular simulation technique is a new tool that can be used to design and predict the performance of an adsorbent. This research proposed a simulation technique that can greatly reduce the time in designing the adsorbent. In this study, a new Rhombic ordered mesoporous carbon (OMC) model is proposed and constructed with various pore sizes and oxygen contents using Materials Visualizer Module to optimize the structure of OMC for resorcinol adsorption...
April 27, 2018: Journal of Hazardous Materials
https://www.readbyqxmd.com/read/29775762/aortic-vascular-calcification-is-inversely-associated-with-the-trabecular-bone-score-in-patients-receiving-dialysis
#3
Jasna Aleksova, Samantha Kurniawan, Mirna Vucak-Dzumhur, Peter Kerr, Peter R Ebeling, Frances Milat, Grahame J Elder
INTRODUCTION: Progressive chronic kidney disease (CKD) confers a marked increase in risk for vascular calcification, cardiovascular disease, fracture and mortality, with likely contributing factors including dysregulated bone metabolism and mineral homeostasis. In general population studies, increased vascular calcification is directly related to mortality and inversely related to bone mineral density (BMD) measured by dual-energy X-ray absorptiometry (DXA). In patients with CKD, abnormalities in turnover, mineralization and bone volume, reduce the ability of DXA to predict fracture...
May 15, 2018: Bone
https://www.readbyqxmd.com/read/29775746/anthropometric-measurements-and-mortality-in-frail-older-adults
#4
Jonathan F Easton, Christopher R Stephens, Heriberto Román-Sicilia, Matteo Cesari, Mario Ulises Pérez-Zepeda
BACKGROUND: As the number of older adults increases, so does the number of frail older adults. Although anthropometry has been widely used as a way to stratify the overall mortality risk of a person, the significance of these measurements becomes blurred in the case of frail older adults who have changes in body composition. Therefore, the aim of this study is to determine the association of anthropometric measurements (body mass index, knee-adjusted height body mass index, waist-to-hip ratio and calf circumference) with mortality risk in a group of older Mexican adults...
May 15, 2018: Experimental Gerontology
https://www.readbyqxmd.com/read/29775736/surgical-consent-practice-in-the-uk-following-the-montgomery-ruling-a-national-cross-sectional-questionnaire-study
#5
Chris McKinnon, Dafydd Loughran, Roísín Finn, Madeline Coxwell-Matthewman, Deva Sanjeeva Jeyaretna, Adam P Williams
BACKGROUND: The Supreme Court case of Montgomery vs Lanarkshire Health Board in 2015 was a landmark case for consent practice in the UK which shifted focus from a traditional paternalistic model of consent towards a more patient-centered approach. Widely recognised as the most significant legal judgment on informed consent in the last 30 years, the case was predicted to have a major impact on the everyday practice of surgeons working in the UK National Health Service (NHS). Two years after the legal definition of informed consent was redefined, we carried out an audit of surgical consent practice across the UK to establish the impact of the Montgomery ruling on clinical practice...
May 15, 2018: International Journal of Surgery
https://www.readbyqxmd.com/read/29775731/targeted-and-controlled-drug-delivery-by-multifunctional-mesoporous-silica-nanoparticles-with-internal-fluorescent-conjugates-and-external-polydopamine-and-graphene-oxide-layers
#6
Anh-Vy Tran, KyuHwan Shim, Thu-Thao Vo Thi, Jeong-Keun Kook, Seong Soo A An, Sang-Wha Lee
This study demonstrated the targeted delivery and controlled release of cisplatin drug molecules from doubly decorated mesoporous silica nanoparticles (MSNs), which were internally grafted with fluorescent conjugates and externally coated with polydopamine (PDA) and graphene oxide (GO) layers. The brush-like internal conjugates conferred fluorescent functionality and high capacity of cisplatin loading into MSNs, as well as contributing to a sustained release of the cisplatin through a porous channel with the assistance of external PDA layer...
May 15, 2018: Acta Biomaterialia
https://www.readbyqxmd.com/read/29775704/alkaline-active-cyanide-dihydratase-of-flavobacterium-indicum-mtcc-6936-growth-optimization-purification-characterization-and-in-silico-analysis
#7
Virender Kumar, Vijay Kumar, Tek Chand Bhalla
The present work explores a rare cyanide dihydratase of Flavobacterium indicum MTCC 6936 for its potential of cyanide degradation. The enzyme is purified to 12 fold with a yield of 76%. SDS and native-PAGE analysis revealed that enzyme was monomer of 40 kDa size. The enzyme works well in mesophilic range at wide array of pH. The thermostability profile of cyanide dihydratase revealed that the enzyme is quite stable at 30 °C and 35 °C with half-life of 6 h 30 min and 5 h respectively. Km and Vmax for cyanide dihydratase of F...
May 15, 2018: International Journal of Biological Macromolecules
https://www.readbyqxmd.com/read/29775648/towards-a-quantitative-model-to-predict-the-toxicity-pathogenicity-potential-of-mineral-fibers
#8
Alessandro F Gualtieri
A number of mineral fibers represent a health hazard because they are classified as cancer-causing chemical/physical toxicants upon (chronic) dust inhalation. Although in the last decades they have been the subject of intensive multidisciplinary investigations, the mechanisms by which mineral fibers induce toxic and pathogenic adverse effects on human health and environment are not yet fully understood. The major intricacy of the biological approach that prevents the design of a conclusive shared model of behavior of mineral fibers in a biological system stems from their very nature with intrinsic variability in chemical, molecular, structural and morphometric parameters, biodurability and surface reactivity...
May 15, 2018: Toxicology and Applied Pharmacology
https://www.readbyqxmd.com/read/29775421/probability-of-heat-intolerance-standardized-interpretation-of-heat-tolerance-testing-results-versus-specialist-judgment
#9
Haggai Schermann, Erin Craig, Einat Yanovich, Itay Ketko, Gary Kalmanovich, Ran Yanovich
CONTEXT:   The heat-tolerance test (HTT) is a screening tool for secondary prevention of exertional heat illness by the Israel Defense Forces. To discern participant tolerance, recruits are exposed to intermediate environmental and exercise stresses, and their physiological responses, core temperature, and heart rate are monitored. When their physiological measures rise at a higher rate or exceed the upper levels of absolute values compared with other participants, heat intolerance (HI) is diagnosed...
April 2018: Journal of Athletic Training
https://www.readbyqxmd.com/read/29775394/degradation-of-ticarcillin-by-subcritial-water-oxidation-method-application-of-response-surface-methodology-and-artificial-neural-network-modeling
#10
Erdal Yabalak
This study was performed to investigate the mineralization of ticarcillin in the artificially prepared aqueous solution presenting ticarcillin contaminated waters, which constitute a serious problem for human health. 81.99% of total organic carbon removal, 79.65% of chemical oxygen demand removal, and 94.35% of ticarcillin removal were achieved by using eco-friendly, time-saving, powerful and easy-applying, subcritical water oxidation method in the presence of a safe-to-use oxidizing agent, hydrogen peroxide...
May 18, 2018: Journal of Environmental Science and Health. Part A, Toxic/hazardous Substances & Environmental Engineering
https://www.readbyqxmd.com/read/29775382/data-mining-cmmss-how-to-convert-data-into-knowledge
#11
Larry Fennigkoh, D Courtney Nanney
Although the healthcare technology management (HTM) community has decades of accumulated medical device-related maintenance data, little knowledge has been gleaned from these data. Finding and extracting such knowledge requires the use of the well-established, but admittedly somewhat foreign to HTM, application of inferential statistics. This article sought to provide a basic background on inferential statistics and describe a case study of their application, limitations, and proper interpretation. The research question associated with this case study involved examining the effects of ventilator preventive maintenance (PM) labor hours, age, and manufacturer on needed unscheduled corrective maintenance (CM) labor hours...
January 2018: Biomedical Instrumentation & Technology
https://www.readbyqxmd.com/read/29775375/soft-hair-enhanced-entanglement-beyond-page-curves-in-a-black-hole-evaporation-qubit-model
#12
Masahiro Hotta, Yasusada Nambu, Koji Yamaguchi
We propose a model with multiple qubits that reproduces the thermal properties of four-dimensional Schwarzschild black holes (BHs) by simultaneously taking account of the emission of Hawking particles and the zero-energy soft-hair evaporation at the horizon. The results verify that the entanglement entropy between a qubit and other subsystems, including emitted radiation, is much larger than the BH entropy analogue of the qubit, as opposed to the Page curve prediction. Our result suggests that early Hawking radiation is entangled with soft hair and that late Hawking radiation can be highly entangled with the degrees of freedom of a BH, avoiding the emergence of a firewall at the horizon...
May 4, 2018: Physical Review Letters
https://www.readbyqxmd.com/read/29775373/axion-plasmon-polaritons-in-strongly-magnetized-plasmas
#13
H Terças, J D Rodrigues, J T Mendonça
Axions are hypothetical particles related to the violation of the charge-parity symmetry within the strong sector of the standard model, being one of the most prone candidates for dark matter. Multiple attempts to prove their existence are currently performed in different physical systems. Here, we predict that axions may couple to the electrostatic (Langmuir) modes of a strongly magnetized plasma, and show that a new quasiparticle can be defined, the axion-plasmon polariton. The excitation of axions can be inferred from the pronounced modification of the dispersion relation of the Langmuir waves, a feature that we estimate to be accessible in state-of-the-art plasma-based experiments...
May 4, 2018: Physical Review Letters
https://www.readbyqxmd.com/read/29775359/model-prediction-of-self-rotating-excitons-in-two-dimensional-transition-metal-dichalcogenides
#14
Maxim Trushin, Mark Oliver Goerbig, Wolfgang Belzig
Using the quasiclassical concept of Berry curvature we demonstrate that a Dirac exciton-a pair of Dirac quasiparticles bound by Coulomb interactions-inevitably possesses an intrinsic angular momentum making the exciton effectively self-rotating. The model is applied to excitons in two-dimensional transition metal dichalcogenides, in which the charge carriers are known to be described by a Dirac-like Hamiltonian. We show that the topological self-rotation strongly modifies the exciton spectrum and, as a consequence, resolves the puzzle of the overestimated two-dimensional polarizability employed to fit earlier spectroscopic measurements...
May 4, 2018: Physical Review Letters
https://www.readbyqxmd.com/read/29775347/dirac-and-chiral-quantum-spin-liquids-on-the-honeycomb-lattice-in-a-magnetic-field
#15
Zheng-Xin Liu, B Normand
Motivated by recent experimental observations in α-RuCl_{3}, we study the K-Γ model on the honeycomb lattice in an external magnetic field. By a slave-particle representation and variational Monte Carlo calculations, we reproduce the phase transition from zigzag magnetic order to a field-induced disordered phase. The nature of this state depends crucially on the field orientation. For particular field directions in the honeycomb plane, we find a gapless Dirac spin liquid, in agreement with recent experiments on α-RuCl_{3}...
May 4, 2018: Physical Review Letters
https://www.readbyqxmd.com/read/29775331/extrapolation-to-nonequilibrium-from-coarse-grained-response-theory
#16
Urna Basu, Laurent Helden, Matthias Krüger
Nonlinear response theory, in contrast to linear cases, involves (dynamical) details, and this makes application to many-body systems challenging. From the microscopic starting point we obtain an exact response theory for a small number of coarse-grained degrees of freedom. With it, an extrapolation scheme uses near-equilibrium measurements to predict far-from-equilibrium properties (here, second order responses). Because it does not involve system details, this approach can be applied to many-body systems...
May 4, 2018: Physical Review Letters
https://www.readbyqxmd.com/read/29775324/inversion-of-qubit-energy-levels-in-qubit-oscillator-circuits-in-the-deep-strong-coupling-regime
#17
F Yoshihara, T Fuse, Z Ao, S Ashhab, K Kakuyanagi, S Saito, T Aoki, K Koshino, K Semba
We report on experimentally measured light shifts of superconducting flux qubits deep-strongly coupled to LC oscillators, where the coupling constants are comparable to the qubit and oscillator resonance frequencies. By using two-tone spectroscopy, the energies of the six lowest levels of each circuit are determined. We find huge Lamb shifts that exceed 90% of the bare qubit frequencies and inversions of the qubits' ground and excited states when there are a finite number of photons in the oscillator. Our experimental results agree with theoretical predictions based on the quantum Rabi model...
May 4, 2018: Physical Review Letters
https://www.readbyqxmd.com/read/29775323/searching-for-new-physics-with-b%C3%A2-s%C3%AF-%C3%AF-processes
#18
Bernat Capdevila, Andreas Crivellin, Sébastien Descotes-Genon, Lars Hofer, Joaquim Matias
In recent years, intriguing hints for the violation of lepton flavor universality (LFU) have been accumulated in semileptonic B decays, both in the charged-current transitions b→cℓ^{-}ν[over ¯]_{ℓ} (i.e., R_{D}, R_{D^{*}}, and R_{J/ψ}) and the neutral-current transitions b→sℓ^{+}ℓ^{-} (i.e., R_{K} and R_{K^{*}}). Hints for LFU violation in R_{D^{(*)}} and R_{J/ψ} point at large deviations from the standard model (SM) in processes involving tau leptons. Moreover, LHCb has reported deviations from the SM expectations in b→sμ^{+}μ^{-} processes as well as in the ratios R_{K} and R_{K^{*}}, which together point at new physics (NP) affecting muons with a high significance...
May 4, 2018: Physical Review Letters
https://www.readbyqxmd.com/read/29775322/prediction-of-human-cytochrome-p450-inhibition-using-a-multi-task-deep-autoencoder-neural-network
#19
Xiang Li, Youjun Xu, Luhua Lai, Jianfeng Pei
Adverse side effects of drug-drug interactions induced by human cytochrome P450 (CYP450) inhibition is an important consideration in drug discovery. It is highly desirable to develop computational models that can predict the inhibitive effect of a compound against a specific CYP450 isoform. In this study, we developed a multi-task model for concurrent inhibition prediction of five major CYP450 isoforms, namely 1A2, 2C9, 2C19, 2D6, and 3A4. The model was built by training multi-task autoencoder deep neural network (DNN) on a large dataset containing more than 13000 compounds, extracted from PubChem BioAssay Database...
May 18, 2018: Molecular Pharmaceutics
https://www.readbyqxmd.com/read/29775287/computational-prediction-and-analysis-for-tyrosine-post-translational-modifications-via-elastic-net
#20
Man Cao, Guodong Chen, Lina Wang, Pingping Wen, Shaoping Shi
The tyrosine residue has been identified as suffering three major post-translational modifications (PTMs) including nitration, sulfation, and phosphorylation, which could be involved in different physiological and pathological processes. Multiple tyrosine residues of the whole protein may be modified concurrently, where PTM of a single tyrosine may affect modification of other neighboring tyrosine residues. Hence, it is significant and beneficial to predict nitration, sulfation, and phosphorylation of tyrosine residues in the whole protein sequence...
May 18, 2018: Journal of Chemical Information and Modeling
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