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https://www.readbyqxmd.com/read/29331489/modulation-of-lower-extremity-joint-stiffness-work-and-power-at-different-walking-and-running-speeds
#1
Li Jin, Michael E Hahn
Locomotion task and speed changes affect dynamic joint function. Walking and running require different coordination patterns of lower extremity joint mechanics. These coordination differences can result in measurable changes in kinematic and kinetic patterns. When locomotion speed changes, the functional role and movement strategy of each joint is altered. A deeper understanding of joint level mechanics and functional interactions will benefit rehabilitation programs and assistive device development. In this study, joint stiffness, joint mechanical work and power were assessed, as they relate to dynamic function of joints during locomotion...
January 10, 2018: Human Movement Science
https://www.readbyqxmd.com/read/29331144/communication-site-selective-bond-excision-of-adenine-upon-electron-transfer
#2
T Cunha, M Mendes, F Ferreira da Silva, S Eden, G García, P Limão-Vieira
This work demonstrates that selective excision of hydrogen atoms at a particular site of the DNA base adenine can be achieved in collisions with electronegative atoms by controlling the impact energy. The result is based on analysing the time-of-flight mass spectra yields of potassium collisions with a series of labeled adenine derivatives. The production of dehydrogenated parent anions is consistent with neutral H loss either from selective breaking of C-H or N-H bonds. These unprecedented results open up a new methodology in charge transfer collisions that can initiate selective reactivity as a key process in chemical reactions that are dominant in different areas of science and technology...
January 14, 2018: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29331116/tensor-decomposed-vibrational-coupled-cluster-theory-enabling-large-scale-highly-accurate-vibrational-structure-calculations
#3
Niels Kristian Madsen, Ian H Godtliebsen, Sergio A Losilla, Ove Christiansen
A new implementation of vibrational coupled-cluster (VCC) theory is presented, where all amplitude tensors are represented in the canonical polyadic (CP) format. The CP-VCC algorithm solves the non-linear VCC equations without ever constructing the amplitudes or error vectors in full dimension but still formally includes the full parameter space of the VCC[n] model in question resulting in the same vibrational energies as the conventional method. In a previous publication, we have described the non-linear-equation solver for CP-VCC calculations...
January 14, 2018: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29330185/the-mgte-homolog-fici-acts-as-a-secondary-ferrous-iron-importer-in-shewanella-oneidensis-strain-mr-1
#4
Brittany D Bennett, Kaitlyn E Redford, Jeffrey A Gralnick
The transport of metals into and out of cells is necessary for the maintenance of appropriate intracellular concentrations. Metals are needed for incorporation into metalloproteins but become toxic at higher concentrations. Many metal transport proteins have been discovered in bacteria, including the Mg2+ transporter-E (MgtE) family of passive Mg2+/Co2+ cation-selective channels. Low sequence identity exists between members of the MgtE family, indicating that substrate specificity may differ among MgtE transporters...
January 12, 2018: Applied and Environmental Microbiology
https://www.readbyqxmd.com/read/29329854/enzymatic-preparation-of-functional-oil-rich-in-feruloylated-structured-lipids-with-solvent-free-ultrasound-pretreatment
#5
Haiping Zhang, Mingming Zheng, Jie Shi, Hu Tang, Qianchun Deng, Fenghong Huang, Dan Luo
In this study, a series of functional oils rich in feruloylated structured lipids (FSLs) was prepared by enzymatic transesterification of ethyl ferulate (EF) with triglycerides under ultrasound pretreatment. A conversion of more than 92.7% and controllable FSLs (3.1%-26.3%) can be obtained under the following conditions: 16% enzyme, substrate ratio 1:5 (oil/EF, mol/mol), 85 °C, ultrasound 1 h, pulse mode 3 s/3s (working/waiting), and 17.0 W/mL. Compared to conventional mechanical stirring, the activation energy decreased from 50...
May 15, 2018: Food Chemistry
https://www.readbyqxmd.com/read/29329817/isothermal-chemical-denaturation-as-a-complimentary-tool-to-overcome-limitations-of-thermal-differential-scanning-fluorimetry-in-predicting-physical-stability-of-protein-formulations
#6
Hristo Svilenov, Uroš Markoja, Gerhard Winter
Various stability indicating techniques find application in the early stage development of novel therapeutic protein candidates. Some of these techniques are used to select formulation conditions that provide high protein physical stability. Such approach is highly dependent on the reliability of the stability indicating technique used. In this work, we present a formulation case study where we evaluate the ability of differential scanning fluorimetry (DSF) and isothermal chemical denaturation (ICD) to predict the physical stability of a model monoclonal antibody during accelerated stability studies...
January 9, 2018: European Journal of Pharmaceutics and Biopharmaceutics
https://www.readbyqxmd.com/read/29329117/ce-original-research-physical-activity-among-chinese-american-immigrants-with-prediabetes-or-type-2-diabetes
#7
Sophia H Hu, Mei R Fu, Shan Liu, Yen-Kuang Lin, Wen-Yin Chang
Findings from this mixed-methods study reveal deficits and suggest areas for change. ABSTRACT: Background: Although the benefits of aerobic exercise and strength training for patients with type 2 diabetes have been studied extensively, research on physical activity among Chinese American immigrants diagnosed with prediabetes or type 2 diabetes has been limited. PURPOSE: We sought to learn more about this population's knowledge of physical activity, the types and intensity levels performed, and the barriers to such activity...
January 11, 2018: American Journal of Nursing
https://www.readbyqxmd.com/read/29329002/integration-of-multi-scale-molecular-modeling-approaches-with-experiments-for-the-in-silico-guided-design-and-discovery-of-novel-herg-neutral-antihypertensive-oxazalone-and-imidazolone-derivatives-and-analysis-of-their-potential-restrictive-effects-on-cell
#8
Serdar Durdagi, Busecan Aksoydan, Ismail Erol, Isik Kantarcioglu, Yavuz Ergun, Gulay Bulut, Melih Acar, Timucin Avsar, George Liapakis, Vlasios Karageorgos, Ramin E Salmas, Barış Sergi, Sara Alkhatib, Gizem Turan, Berfu Nur Yigit, Kutay Cantasir, Bahar Kurt, Turker Kilic
AT1 antagonists is the most recent drug class of molecules against hypertension and they mediate their actions through blocking detrimental effects of angiotensin II (A-II) when acts on type I (AT1) A-II receptor. The effects of AT1 antagonists are not limited to cardiovascular diseases. AT1 receptor blockers may be used as potential anti-cancer agents - due to the inhibition of cell proliferation stimulated by A-II. Therefore, AT1 receptors and the A-II biosynthesis mechanisms are targets for the development of new synthetic drugs and therapeutic treatment of various cardiovascular and other diseases...
December 11, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29328932/effective-algal-harvesting-by-using-mesh-membrane-for-enhanced-energy-recovery-in-an-innovative-integrated-photobioelectrochemical-system
#9
Shuai Luo, Pranav Sai Shankar Sampara, Zhen He
In this work, an innovative design of integrated photobioelectrochemcial system (IPB) and an algal harvesting method based on polyester-mesh membrane (MM) were investigated. The algal growth/harvesting period of 6 days led to the highest surface biomass productivity (SBP) of 0.88 g m-2 day-1 and the highest energy generation of 0.157 ± 0.001 kJ day-1. The harvesting frequency of 3 times in an operational cycle (with three pieces of MM) enhanced the SBP to 1.14 g m-2 day-1. The catholyte recirculation for catholyte mixing resulted in a positive net energy production (NEP) of 0...
January 3, 2018: Bioresource Technology
https://www.readbyqxmd.com/read/29328706/observation-of-slow-dynamics-near-the-many-body-localization-transition-in-one-dimensional-quasiperiodic-systems
#10
Henrik P Lüschen, Pranjal Bordia, Sebastian Scherg, Fabien Alet, Ehud Altman, Ulrich Schneider, Immanuel Bloch
In the presence of sufficiently strong disorder or quasiperiodic fields, an interacting many-body system can fail to thermalize and become many-body localized. The associated transition is of particular interest, since it occurs not only in the ground state but over an extended range of energy densities. So far, theoretical studies of the transition have focused mainly on the case of true-random disorder. In this work, we experimentally and numerically investigate the regime close to the many-body localization transition in quasiperiodic systems...
December 29, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/29328646/vibrational-properties-of-bulk-boric-acid-2a-and-3t-polymorphs-and-their-two-dimensional-layers-measurements-and-density-functional-theory-calculations
#11
Mauricelio Bezerra da Silva, Regina C R Santos, Paulo T C Freire, Ewerton W S Caetano, Valder N Freire
Boric acid (H3BO3) is being used effectively nowadays in traps/baits for the management of Aedes aegypti L. and Aedes albopictus Skuse species of mosquitoes, which are the main spreading vectors worldwide for diseases like malaria, dengue and zika. Previously, we have published results on the structural, electronic and optical properties of its molecular triclinic H3BO3-2A and trigonal H3BO3-3T polymorphs within the framework of density functional theory (DFT). Due to the renewed importance of these materials, the focus of this work is on the vibrational properties of the bulk boric acid 2A and 3T polymorphs...
January 12, 2018: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/29328629/coupled-triboelectric-nanogenerator-networks-for-efficient-water-wave-energy-harvesting
#12
Liang Xu, Tao Jiang, Pei Lin, Jiajia Shao, Chuan He, Wei Zhong, Xiangyu Chen, Zhong Lin Wang
Water wave energy is a promising clean energy source, which is abundant but hard to scavenge economically. Triboelectric nanogenerator (TENG) networks provide an effective approach towards massive harvesting of water wave energy in ocean. In this work, a coupling design in TENG networks for such purposes is reported. The charge output of the rationally linked units is over 10 times of that without linkage. TENG networks of three different connecting methods are fabricated and show better performance for the ones with flexible connections...
January 12, 2018: ACS Nano
https://www.readbyqxmd.com/read/29328626/polystyrene-core-silica-shell-scintillant-nanoparticles-for-low-energy-radionuclide-quantification-in-aqueous-media
#13
Colleen M Janczak, Isen A C Calderon, Zeinab Mokhtari, Craig Alan Aspinwall
β-particle emitting radionuclides are useful molecular labels due to their abundance in biomolecules. Detection of -emission from 3H, 35S, and 33P, important biological isotopes, is challenging due to the low energies (Emax ≤ 300 keV) and short penetration depths (≤ 0.6 mm) in aqueous media. The activity of biologically relevant β-emitters is usually measured in liquid scintillation cocktail (LSC), a mixture of energy-absorbing organic solvents, surfactants, and scintillant fluorophores, which places significant limitations on the ability to acquire time-resolved measurements directly in aqueous biological systems...
January 12, 2018: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/29328044/a-computer-modeling-study-of-binding-properties-of-chiral-nucleopeptide-for-biomedical-applications
#14
M Pirtskhalava, A Egoyan, M Mirtskhulava, G Roviello
Nucleopeptides often show interesting properties of molecular binding that render them good candidates for development of innovative drugs for anticancer and antiviral therapies. In this work we present results of computer modeling of interactions between the molecules of hexathymine nucleopeptide (T6) and poly rA RNA (A18). The results of geometry optimization calculated using Hyperchem software and our own computer program for molecular docking show that molecules establish stable complexes due to the complementary-nucleobase interaction and the electrostatic interaction between the negative phosphate group of poly rA and the positively-charged residues present in the cationic nucleopeptide structure...
December 2017: Georgian Medical News
https://www.readbyqxmd.com/read/29327744/spinel-co3o4-nanomaterials-for-efficient-and-stable-large-area-carbon-based-printed-perovskite-solar-cells
#15
Amna Bashir, Sudhanshu Shukla, Jia Haur Lew, Shashwat Shukla, Annalisa Bruno, Disha Gupta, Tom Baikie, Rahul Patidar, Zareen Akhter, Anish Priyadarshi, Nripan Mathews, Subodh G Mhaisalkar
Carbon based perovskite solar cells (PSCs) are fabricated through easily scalable screen printing techniques, using abundant and cheap carbon to replace the hole transport material (HTM) and the gold electrode further reduces costs, and carbon acts as a moisture repellent that helps in maintaining the stability of the underlying perovskite active layer. An inorganic interlayer of spinel cobaltite oxides (Co3O4) can greatly enhance the carbon based PSC performance by suppressing charge recombination and extracting holes efficiently...
January 12, 2018: Nanoscale
https://www.readbyqxmd.com/read/29327688/empirical-optimization-of-dft%C3%A2-%C3%A2-%C3%A2-%C3%A2-u-and-hse-for-the-band-structure-of-zno
#16
Keshab Bashyal, Christopher K Pyles, Sajjad Afroosheh, Aneer Lamichhane, Alexey T Zayak
ZnO is a well-known wide band gap semiconductor with promising potential for applications in optoelectronics, transparent electronics, and spintronics. Computational simulations based on the density functional theory (DFT) play an important role in the research of ZnO, but the standard functionals, like Perdew-Burke-Erzenhof, result in largely underestimated values of the band gap and the binding energies of the Zn3d electrons. Methods like DFT  +  U and hybrid functionals are meant to remedy the weaknesses of plain DFT...
January 12, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/29327161/effects-of-channel-blocking-on-information-transmission-and-energy-efficiency-in-squid-giant-axons
#17
Yujiang Liu, Yuan Yue, Yuguo Yu, Liwei Liu, Lianchun Yu
Action potentials are the information carriers of neural systems. The generation of action potentials involves the cooperative opening and closing of sodium and potassium channels. This process is metabolically expensive because the ions flowing through open channels need to be restored to maintain concentration gradients of these ions. Toxins like tetraethylammonium can block working ion channels, thus affecting the function and energy cost of neurons. In this paper, by computer simulation of the Hodgkin-Huxley neuron model, we studied the effects of channel blocking with toxins on the information transmission and energy efficiency in squid giant axons...
January 11, 2018: Journal of Computational Neuroscience
https://www.readbyqxmd.com/read/29327023/a-step-towards-understanding-the-beneficial-influence-of-a-lipon-based-artificial-sei-on-silicon-thin-film-anodes-in-lithium-ion-batteries
#18
A Reyes Jiménez, R Nölle, R Wagner, J Hüsker, M Kolek, R Schmuch, M Winter, T Placke
In this work, we present a comprehensive study on the influence of lithium phosphorus oxynitride (LIPON) as a possible "artificial SEI layer" on the electrochemical performance of pure silicon (Si) thin film electrodes for a possible application in microbatteries or on-chip batteries. Si thin film anodes (140 nm) with and without an additional amorphous LIPON surface layer of different thicknesses (100-300 nm) were prepared by magnetron sputter deposition. The LIPON surface coating was characterized thoroughly by means of electrochemical impedance spectroscopy, Raman spectroscopy, X-ray photoelectron spectroscopy and atomic force microscopy...
January 12, 2018: Nanoscale
https://www.readbyqxmd.com/read/29325869/microglial-activation-and-the-nitric-oxide-cgmp-pkg-pathway-underlie-enhanced-neuronal-vulnerability-to-mitochondrial-dysfunction-in-experimental-multiple-sclerosis
#19
Andrea Mancini, Michela Tantucci, Petra Mazzocchetti, Antonio de Iure, Valentina Durante, Lara Macchioni, Carmela Giampà, Alessandra Alvino, Lorenzo Gaetani, Cinzia Costa, Alessandro Tozzi, Paolo Calabresi, Massimiliano Di Filippo
During multiple sclerosis (MS), a close link has been demonstrated to occur between inflammation and neuro-axonal degeneration, leading to the hypothesis that immune mechanisms may promote neurodegeneration, leading to irreversible disease progression. Energy deficits and inflammation-driven mitochondrial dysfunction seem to be involved in this process. In this work we investigated, by the use of striatal electrophysiological field-potential recordings, if the inflammatory process associated with experimental autoimmune encephalomyelitis (EAE) is able to influence neuronal vulnerability to the blockade of mitochondrial complex IV, a crucial component for mitochondrial activity responsible of about 90% of total cellular oxygen consumption...
January 8, 2018: Neurobiology of Disease
https://www.readbyqxmd.com/read/29325414/molecular-dynamics-of-photoinduced-reactions-of-acrylic-acid-products-mechanisms-and-comparison-with-experiment
#20
Dorit Shemesh, Robert Benny Gerber
The photochemistry of acrylic acid is of considerable atmospheric importance. However, the mechanisms and the timescales of the reactions involved are unknown. In this work, the products, yields and reaction pathways of acrylic acid photochemistry are investigated theoretically by molecular dynamics simulations on the ππ* excited state. Two methods were used to describe the excited state: the semi-empirical OM2/MRCI and the ab initio ADC(2). Over one hundred trajectories were computed with each method. A rich variety of reaction channels including mechanisms, timescales and yields, are predicted for the single potential energy surface used...
January 11, 2018: Journal of Physical Chemistry Letters
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