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https://www.readbyqxmd.com/read/28330175/exploration-of-the-binding-modes-of-l-asparaginase-complexed-with-its-amino-acid-substrates-by-molecular-docking-dynamics-and-simulation
#1
Erva Rajeswara Reddy, Rajulapati Satish Babu, Potla Durthi Chandrasai, Pola Madhuri
Acute lymphocytic leukemia (ALL) is an outrageous disease worldwide. L-Asparagine (L-Asn) and L-glutamine (L-Gln) deamination plays crucial role in ALL treatment. Role of Erwinaze(®) (L-asparaginase from Erwinia chrysanthemi) in regulation of L-Asn and L-Gln has been confirmed by the experimental studies. Therapeutic research against ALL remained elusive with the lack of structural information on Erwinaze(®) enzyme. In this present study, homology model of the Erwinaze(®) was developed using MODELLER and the same was validated by various quality indexing tools...
June 2016: 3 Biotech
https://www.readbyqxmd.com/read/28329732/performance-analysis-of-different-rice-based-cropping-systems-in-tropical-region-of-nepal
#2
Anil Pokhrel, Peeyush Soni
Energy inputs, environmental impacts and economic outputs are the main concerns in today's agricultural production systems. The current study investigated the energy, environmental and financial performances of different rice-based cropping systems (CSs). The CSs studied were: Rice-Wheat-Fallow (R-W-F), Rice-Wheat-Maize (R-W-M), Rice-Wheat-Mungbean (R-W-Mu), Rice-Lentil-Maize (R-L-M), Rice-Lentil-Mungbean (R-L-Mu), Rice-Garlic (R-G) and Rice-Onion (R-O). Primary data were collected from 210 randomly selected farms by using structured questionnaire...
March 19, 2017: Journal of Environmental Management
https://www.readbyqxmd.com/read/28329727/theoretical-study-on-the-alkylation-of-o-xylene-with-styrene-in-alcl3-ionic-liquid-catalytic-system
#3
Bobo Cao, Jiuyao Du, Ziping Cao, Haitao Sun, Xuejun Sun, Hui Fu
To explore sustainable catalysts with innovative mechanisms, the alkylation mechanism of o-xylene with styrene was studied using DFT method in AlCl3-ionic liquid catalytic system. The reaction pathway was consisted of CC coupling and a hydrogen shift, in which two transition states were found and further discussed. The reactive energy catalyzed by superelectrophilic AlCl2(+) (12.6kcal/mol) was distinctly lower than AlCl3 (43.0kcal/mol), which was determined as the rate-determining step. Mulliken charge along IRC gave a comprehensive understanding of charge distribution and electron transfer in dynamic progress...
March 6, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28329023/hydro-wind-and-solar-power-as-a-base-for-a-100-renewable-energy-supply-for-south-and-central-america
#4
Larissa de Souza Noel Simas Barbosa, Dmitrii Bogdanov, Pasi Vainikka, Christian Breyer
Power systems for South and Central America based on 100% renewable energy (RE) in the year 2030 were calculated for the first time using an hourly resolved energy model. The region was subdivided into 15 sub-regions. Four different scenarios were considered: three according to different high voltage direct current (HVDC) transmission grid development levels (region, country, area-wide) and one integrated scenario that considers water desalination and industrial gas demand supplied by synthetic natural gas via power-to-gas (PtG)...
2017: PloS One
https://www.readbyqxmd.com/read/28329015/adaptive-control-paradigm-for-photovoltaic-and-solid-oxide-fuel-cell-in-a-grid-integrated-hybrid-renewable-energy-system
#5
Sidra Mumtaz, Laiq Khan
The hybrid power system (HPS) is an emerging power generation scheme due to the plentiful availability of renewable energy sources. Renewable energy sources are characterized as highly intermittent in nature due to meteorological conditions, while the domestic load also behaves in a quite uncertain manner. In this scenario, to maintain the balance between generation and load, the development of an intelligent and adaptive control algorithm has preoccupied power engineers and researchers. This paper proposes a Hermite wavelet embedded NeuroFuzzy indirect adaptive MPPT (maximum power point tracking) control of photovoltaic (PV) systems to extract maximum power and a Hermite wavelet incorporated NeuroFuzzy indirect adaptive control of Solid Oxide Fuel Cells (SOFC) to obtain a swift response in a grid-connected hybrid power system...
2017: PloS One
https://www.readbyqxmd.com/read/28328567/effects-of-a-simulated-game-on-upper-extremity-pitching-mechanics-and-muscle-activations-among-various-pitch-types-in-youth-baseball-pitchers
#6
Gretchen D Oliver, Hillary Plummer, Lisa Henning, Michael Saper, Gabrielle Glimer, Allison Brambeck, James R Andrews
BACKGROUND: Throwing requires proper stability and orientation of the pelvis and scapula for efficient energy transfer during pitching. Fatigue of the pelvis and scapular musculature throughout the course of a game can impair pitching performance, and place excessive demands on the throwing arm leading to injury. The purpose of this study was to examine differences in pelvis, torso, and upper extremity pitching mechanics and muscle activations between the fastball, change-up, and curveball pitches in youth baseball pitchers following a simulated game...
March 21, 2017: Journal of Pediatric Orthopedics
https://www.readbyqxmd.com/read/28328203/a-physical-molecular-mechanics-method-for-damped-dispersion
#7
Pragya Verma, Bo Wang, Laura E Fernandez, Donald G Truhlar
Damped dispersion can be a significant component of the interaction energy in many physical and chemical processes, for example, physisorption and noncovalent complexation. For physically interpreting and modeling such processes, it is convenient to have an analytic method to calculate damped dispersion that is readily applicable across the entire periodic table. Of the available methods to calculate damped dispersion energy for interacting systems with overlapping charge distributions, we select symmetry-adapted perturbation theory (SAPT) as providing a reasonable definition, and of the possible analytic forms, we choose the D3(BJ) method...
March 22, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28328149/comparative-genomic-analyses-of-transport-proteins-encoded-within-the-red-algae-chondrus-crispus-galdieria-sulphuraria-and-cyanidioschyzon-merolae
#8
Justin Lee, Shounak Ghosh, Milton H Saier
Galdieria sulphuraria and Cyanidioschyzon merolae are thermo-acidophilic unicellular red algal cousins capable of living in volcanic environments, although the former can additionally thrive in the presence of toxic heavy metals. Bioinformatic analyses of transport systems were carried out on their genomes, as well as that of the mesophilic multicellular red alga Chondrus crispus (Irish moss). We identified transport proteins related to the metabolic capabilities, physiological properties, and environmental adaptations of these organisms...
March 22, 2017: Journal of Phycology
https://www.readbyqxmd.com/read/28328071/investigation-of-c3-s-hydration-mechanism-by-transmission-electron-microscope-tem-with-integrated-super-x-tm-eds-system
#9
Y Sakalli, R Trettin
Tricalciumsilicate (C3 S, Alite) is the major component of the Portland cement clinker. Hydration of Alite is decisive in influencing the properties of the resulting material. This is due to its high content in cement. The mechanism of the hydration of C3 S is very complicated and not yet fully understood. There are different models describing the hydration of C3 S in various ways. In this work for a better understanding of hydration mechanism, the hydrated C3 S was investigated by using the transmission electron microscope (TEM) and for the first time, the samples for the investigations were prepared by using of focused ion beam from sintered pellets of C3 S...
March 22, 2017: Journal of Microscopy
https://www.readbyqxmd.com/read/28328016/a-tunable-3d-nanostructured-conductive-gel-framework-electrode-for-high-performance-lithium-ion-batteries
#10
Ye Shi, Jun Zhang, Andrea M Bruck, Yiman Zhang, Jing Li, Eric A Stach, Kenneth J Takeuchi, Amy C Marschilok, Esther S Takeuchi, Guihua Yu
This study develops a tunable 3D nanostructured conductive gel framework as both binder and conductive framework for lithium ion batteries. A 3D nanostructured gel framework with continuous electron pathways can provide hierarchical pores for ion transport and form uniform coatings on each active particle against aggregation. The hybrid gel electrodes based on a polypyrrole gel framework and Fe3 O4 nanoparticles as a model system in this study demonstrate the best rate performance, the highest achieved mass ratio of active materials, and the highest achieved specific capacities when considering total electrode mass, compared to current literature...
March 22, 2017: Advanced Materials
https://www.readbyqxmd.com/read/28327766/phosphorescent-platinum-ii-alkynyls-end-capped-with-benzothiazole-units
#11
Rebeca Lara, Elena Lalinde, M Teresa Moreno
Symmetric trans-bis(alkynyl)bis(phosphine) Pt(II) complexes based on the 2-phenylbenzothiazole (pbt) unit [trans-Pt(C[triple bond, length as m-dash]C-pbt)2L2] [L = PPh31, PEt32, 1,3,5-triaza-7-phosphaadamantane (PTA) 3] and the mixed alkynyl-cyanide anionic complex (NBu4)2[trans-Pt(C[triple bond, length as m-dash]C-pbt)2(CN)2] (4) were synthesized. The complexes have been fully characterized including X-ray crystallography for 2 and 4. All complexes display long-lived emission with moderate quantum yields (ϕ 6...
March 22, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28327752/umbrella-sampling-molecular-dynamics-simulations-reveal-concerted-ion-movement-through-g-quadruplex-dna-channels
#12
Parisa Akhshi, Gang Wu
We have applied the umbrella sampling (US) method in all-atom molecular dynamics (MD) simulations to obtain potential of mean force (PMF) profiles for ion transport through three representative G-quadruplex DNA channels: [d(TG4T)]4, [d(G3T4G4)]2, and d[G4(T4G4)3]. The US MD results are in excellent agreement with those obtained previously with the adaptive biasing force (ABF) method. We then utilized the unique features in the US MD method to investigate multi-ion effects in [d(G3T4G4)]2 and discovered that the concerted ion movement is crucial for fully explaining the unusual experimental results on ion movement in this particular G-quadruplex system...
March 22, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28327741/new-polyaminocarboxylate-macrocycles-containing-phenolate-binding-units-synthesis-luminescent-and-relaxometric-properties-of-their-lanthanide-complexes
#13
Morgane Enel, Nadine Leygue, Stéphane Balayssac, Sophie Laurent, Chantal Galaup, Luce Vander Elst, Claude Picard
The synthesis of two new polyaminocarboxylate macrocycles incorporating one or two intracyclic phenol units (H4L(1) and H8L(2), respectively) is described. The 12-membered H4L(1) macrocycle leads to soluble and stable mononuclear Ln(III) complexes of [(L(1))Ln(H2O)2](-) composition (Ln = Eu, Tb and Gd) in aqueous solutions. In Tris buffer (pH 7.4), the [(L(1))Tb(H2O)2](-) complex displays a suitable efficiency for sensitized emission (ηsens = 48%) and a high luminescence quantum yield (Φ = 22%), which is worthy of note for a bis-hydrated terbium complex...
March 22, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28327711/a-global-coupled-cluster-potential-energy-surface-for-hcl-oh-%C3%A2-cl-h2o
#14
Junxiang Zuo, Bin Zhao, Hua Guo, Daiqian Xie
A new and more accurate full-dimensional global potential energy surface (PES) for the ground electronic state of the ClH2O system is developed by fitting 15 777 points obtained using an explicitly correlated unrestricted coupled-cluster method with single, double, and perturbative triple excitations (UCCSD(T)-F12b). The fitting is carried out using the permutation invariant polynomial-neural network (PIP-NN) method and has an error of 6.9 meV. The new PES has a slightly lower barrier for the atmospherically important HCl + OH → Cl + H2O reaction than the previous PES based on multi-reference configuration interaction (MRCI) calculations...
March 22, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28327590/elaboration-and-controlling-excited-state-double-proton-transfer-mechanism-of-2-5-bis-benzoxazol-2-yl-thiophene-3-4-diol
#15
Jinfeng Zhao, Yujun Zheng
In the present work, we theoretically illuminate the excited state double proton transfer (ESDPT) process about a novel synthesized system 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol (BBTD). Minor changes of both structure and charge redistribution deriving from photoexcitation result in obviously different excited state dynamical process. Exploration about our constructed S1-state potential energy surface (PES) indicates a stepwise ESDPT mechanism for BBTD. In addition, we present a new mechanism about regulating and controlling stepwise ESDPT process via external electric field...
March 22, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28327465/anomalous-rashba-spin-orbit-interaction-in-electrically-controlled-topological-insulator-based-on-inn-gan-quantum-wells
#16
S P Lepkowski, Witold Bardyszewski
We study theoretically the topological phase transition and the Rashba spin-orbit interaction in electrically biased InN/GaN quantum wells. We show that that for properly chosen widths of quantum wells and barriers, one can effectively tune the system through the topological phase transition applying an external electric field perpendicular to the QW plane. We find that in InN/GaN quantum wells with the inverted band structure, when the conduction band s-type level is below the heavy hole and light hole p-type levels, the spin splitting of the subbands decreases with increasing the amplitude of the electric field in the quantum wells, which reveals the anomalous Rashba effect...
March 22, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28326898/combination-of-electroflotation-process-and-down-flow-granular-filtration-to-treat-wastewater-contaminated-with-oil
#17
Thyara Campos Martins Nonato, Juliana Marques Schöntag, Tiago Burgardt, Alcione Aparecida de Almeida Alves, William Flores Broock, Ramon Lucas Dalsasso, Maurício Luiz Sens
One of the main problems faced by the oil industry is related to the amount of produced water generated during the oil extraction process. For proper disposal of this effluent, treatment processes should be applied to meet the requirements established by environmental agencies. Thus, the present study aimed to evaluate the efficiency of the combination of electroflotation process and down-flow granular filtration in the treatment of wastewater contaminated with oil. To this end, they were studied in a pilot system, to optimize the electroflotation process and combination of processes...
March 22, 2017: Environmental Technology
https://www.readbyqxmd.com/read/28326843/characteristics-of-the-new-atricure-cryoform%C3%A2-cryoablation-probe-for-the-surgical-treatment-of-cardiac-arrhythmias
#18
Thomas Schroeter, Martin Misfeld
Atrial fibrillation has a significant impact on patient mortality and morbidity. In particular, stroke is a frequent complication associated with atrial fibrillation. In recent years, various treatment options have been developed that are based on the elimination of atypical electrically active atrial areas. Areas covered:This manuscript presents a new cryoablation probe from AtriCure Inc. In addition to describing the characteristics of the probe, we also discuss atrial fibrillation and its surgical therapy options as well as the basics of cryosurgery...
March 22, 2017: Expert Review of Medical Devices
https://www.readbyqxmd.com/read/28326794/urothelial-tumors-and-dual-band-imaging-a-new-concept-in-confocal-laser-endomicroscopy
#19
Arnaud Marien, Aurélien Rock, Khaled El Maadarani, Catherine Francois, Pierre Gosset, Brigitte Mauroy, Jean-Louis Bonnal
OBJECTIVES: Confocal laser endomicroscopy (CLE) uses a low-energy laser light source to obtain microscopic histology images of bladder tissue exposed to a fluorescent dye. To evaluate the feasibility of using CLE with two fluorophores: fluorescein (FLUO) and hexylaminolevulinate (HAL) to determine histologic and cytologic bladder cancer criteria. METHODS: Patients eligible for HAL-photodynamic diagnosis-assisted transurethral resection of bladder tumor were included...
March 22, 2017: Journal of Endourology
https://www.readbyqxmd.com/read/28326349/quantitative-in-vivo-micro-computed-tomography-for-assessment-of-age-dependent-changes-in-murine-whole-body-composition
#20
Kim L Beaucage, Steven I Pollmann, Stephen M Sims, S Jeffrey Dixon, David W Holdsworth
Micro-computed tomography (micro-CT) is used routinely to quantify skeletal tissue mass in small animal models. Our goal was to evaluate repeated in vivo micro-CT imaging for monitoring whole-body composition in studies of growth and aging in mice. Male mice from 2 to 52 weeks of age were anesthetized and imaged using an eXplore Locus Ultra and/or eXplore speCZT scanner. Images were reconstructed into 3D volumes, signal-intensity thresholds were used to classify each voxel as adipose, lean or skeletal tissue, and tissue masses were calculated from known density values...
December 2016: Bone Reports
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