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https://www.readbyqxmd.com/read/28430427/performance-of-the-amoeba-water-model-in-the-vicinity-of-qm-solutes-a-diagnosis-using-energy-decomposition-analysis
#1
Yuezhi Mao, Yihan Shao, Jacek Dziedzic, Chris-Kriton Skylaris, Teresa Head-Gordon, Martin Head-Gordon
The importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized with respect to both the QM electronic density and the MM induced dipoles. This QM/AMOEBA model is implemented through the Q-Chem/LibEFP code interface and then applied to the evaluation of solute-solvent interaction energies for various systems ranging from the water dimer to neutral and ionic solutes (NH3, NH4(+) , CN(-)) surrounded by increasing numbers of water molecules (up to 100)...
April 21, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28429598/preliminary-clinical-validation-of-a-differential-correction-method-for-improving-measurement-accuracy-in-noninvasive-measurement-of-blood-glucose-using-near-infrared-spectroscopy
#2
Guang Han, Xuyao Yu, Dandan Xia, Rong Liu, Jin Liu, Kexin Xu
One of the main challenges in the noninvasive sensing of blood glucose by near-infrared (NIR) spectroscopy is the background variations from light source drift, sweating, and temperature change at the human-machine interface. In this paper, a differential correction method based on the spectra from the floating-reference position and measuring position is proposed to eliminate these spectral variations from background interferences. Its effectiveness was validated by in vitro and in vivo experiments in which the diffuse reflectance of intralipid solutions and human skin was collected at the source distances of 0...
January 1, 2017: Applied Spectroscopy
https://www.readbyqxmd.com/read/28429537/preliminary-findings-on-the-safety-of-1-5-and-3-tesla-magnetic-resonance-imaging-in-cardiac-pacemaker-patients
#3
V F van Dijk, P P H M Delnoy, J J J Smit, R A Ramdat Misier, A Elvan, H W van Es, B J W M Rensing, G Raciti, L V A Boersma
INTRODUCTION: Modern pacemakers are designed to allow patients to undergo Magnetic Resonance Imaging(MRI) under a set of specific conditions. Aim of this study is to provide confirmatory evidence of safety and performance of a new pacing system (ImageReady™, Boston Scientific) in patients undergoing 1.5 and 3 Tesla(T) MRI. METHODS AND RESULTS: Two prospective, non-randomized, single-arm studies were designed to provide confirmatory data of no impact of MRI on device function, lead parameters and patient conditions in subjects implanted with the system undergoing a clinically non-indicated 1...
April 21, 2017: Journal of Cardiovascular Electrophysiology
https://www.readbyqxmd.com/read/28429015/asymmetric-electroosmotic-pumping-across-porous-media-sandwiched-with-perforated-ion-exchange-membranes
#4
A Yaroshchuk, E E Licón, E K Zholkovskiy, M P Bondarenko, T Heldal
To have non-zero net flow in AC electroosmotic pumps, the electroosmosis (EO) has to be non-linear and asymmetric. This can be achieved due to ionic concentration polarization. This is known to occur close to micro-/nano-interfaces provided that the sizes of the nanopores are not too large compared to the Debye screening length. However, operation of the corresponding EO pumps can be quite sensitive to the solution concentration and, thus, unstable in practical applications. Concentration polarization of ion-exchange membranes is much more robust...
April 21, 2017: Faraday Discussions
https://www.readbyqxmd.com/read/28429004/binding-site-opening-by-loop-c-shift-and-chloride-ion-pore-interaction-in-the-gabaa-receptor-model
#5
M A Michałowski, S Kraszewski, J W Mozrzymas
GABAA receptors (GABAARs) are crucial in mediating inhibition in the adult mammalian brain. Although the kinetics of this receptor has been extensively studied, the molecular picture of interactions occurring at various channel conformations remains elusive. While electrophysiology combined with mutagenesis sheds light on the role of specific residues, ultrastructural studies reveal static structures which, in the case of GABAARs, are limited to the β3 homomer. To take advantage of the newest crystal structures of cys-loop receptors, a homology model of α1β2γ2 GABAAR in the unbound closed state was built using a template of the homomeric glycine receptor in the closed state...
April 21, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28429003/electrochemical-plasmonic-metamaterials-towards-fast-electro-tuneable-reflecting-nanoshutters
#6
Debabrata Sikdar, Alwin Bucher, Cristian Zagar, Alexei A Kornyshev
Self-assembling arrays of metallic nanoparticles at liquid|liquid or liquid|solid interfaces could deliver new platforms for tuneable optical systems. Such systems can switch between very-high and very-low reflectance states upon assembly and disassembly of nanoparticles at the interface, respectively. This encourages creation of electro-variably reversible mirror/window nanoplasmonic devices. However, the response time of these systems is usually limited by the rate-of-diffusion of the nanoparticles in the liquid, towards the interface and back...
April 21, 2017: Faraday Discussions
https://www.readbyqxmd.com/read/28428999/shear-induced-reversibility-of-2d-colloidal-suspensions-in-the-presence-of-minimal-thermal-noise
#7
Somayeh Farhadi, Paulo E Arratia
The effects of minimal thermal noise on particle rearrangements in cyclically sheared colloidal suspensions are experimentally investigated using particle tracking methods. Our experimental model system consists of polystyrene microspheres adsorbed at an oil-water interface, in which the particles exhibit small but non-negligible Brownian motion. Experiments are performed on bidisperse (1.0 and 1.2 μm in diameter) systems, which form area fractions of 0.20 and 0.32 at the interface. We first characterize the thermal (Brownian) noise using particle diffusivities at quiescent states, and show that under our experimental flow conditions both systems (0...
April 21, 2017: Soft Matter
https://www.readbyqxmd.com/read/28427669/rapid-ag-sn-ag-transient-liquid-phase-bonding-for-high-temperature-power-devices-packaging-by-the-assistance-of-ultrasound
#8
Huakai Shao, Aiping Wu, Yudian Bao, Yue Zhao, Lei Liu, Guisheng Zou
Rapid transient liquid phase (TLP) bonding process on Ag/Sn/Ag system is achieved in air by the assistance of ultrasonic, which has great potential to be applied to high-temperature power devices packaging. In this study, the influence of ultrasonic effect on the morphology and growth kinetics of Ag3Sn grains, and the joint microstructure, mechanical property and thermal reliability were systematically investigated. Experimental results indicated that the rapid consumption of the "dynamic" transient liquid phase was attributed to the accelerated dissolution of Ag substrate and the extrusion of liquid Sn, which were entirely induced by the complex sonochemical effects on the liquid/solid intermetallic compounds (IMCs) interface...
July 2017: Ultrasonics Sonochemistry
https://www.readbyqxmd.com/read/28426983/constraining-the-temporal-variations-of-ra-isotopes-and-rn-in-the-groundwater-end-member-implications-for-derived-sgd-estimates
#9
Marc Cerdà-Domènech, Valentí Rodellas, Albert Folch, Jordi Garcia-Orellana
Submarine groundwater discharge (SGD) has been recognized as an important supplier of chemical compounds to the ocean that may influence coastal geochemical cycles. Radium isotopes ((223)Ra, (224)Ra, (226)Ra,(228)Ra) and radon ((222)Rn) have been widely applied as tracers of SGD. Their application requires the appropriate characterization of both the concentrations of tracers in the discharging groundwater and their distribution in the coastal water column. This study evaluates the temporal evolution of Ra isotopes and (222)Rn concentrations in a dynamic subterranean estuary of a microtidal Mediterranean coastal aquifer that experiences large displacements of the fresh-saltwater interface as a necessary initial step in evaluating the influence of SGD in coastal waters...
April 17, 2017: Science of the Total Environment
https://www.readbyqxmd.com/read/28426294/the-interface-among-poverty-air-mattress-industry-trends-policy-and-infant-safety
#10
Jennifer J Doering, Trina C Salm Ward
Infants can suffocate on air mattresses, even when the mattress is fully inflated. The interfacing issues of poverty, the bedbug epidemic, and changes in the design and marketing of air mattresses may be increasing consumer use of air mattresses as primary sleep environments and thus increasing the potential for infant death. Despite recent changes to improve air mattress safety labeling, the National Child Death Review Case Reporting System found that between 2004 and 2015 across 24 states, an air mattress was the incident sleep place for 108 infants whose deaths were either during sleep or in a sleep environment...
April 20, 2017: American Journal of Public Health
https://www.readbyqxmd.com/read/28426042/antibodies-to-h2a-and-h2b-histones-from-the-sera-of-hiv-infected-patients-catalyze-site-specific-degradation-of-these-histones
#11
Svetlana V Baranova, Pavel S Dmitrienok, Nikita V Ivanisenko, Valentina N Buneva, Georgy A Nevinsky
Histones and their post-translational modifications have key roles in chromatin remodeling and gene transcription. Besides intranuclear functions, histones act as damage-associated molecules when they are released into the extracellular space. Administration of histones to animals leads to systemic inflammatory and toxic responses. Autoantibodies with enzymatic activities (abzymes) are distinctive features of some autoimmune and viral diseases. Electrophoretically homogeneous IgGs containing no canonical enzymes were isolated from the sera of HIV-infected patients by chromatography on several affinity sorbents including anti-histone Sepharose...
April 20, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28425543/in-situ-nuclear-magnetic-resonance-microimaging-of-live-biofilms-in-a-microchannel
#12
R S Renslow, M J Marshall, A E Tucker, W B Chrisler, X-Y Yu
Biofilms are comprised of microbial cells and an extracellular polymeric substance (EPS) matrix that supports interactions between community members and with the local environment. The highly hydrated EPS matrix makes the application of many biofilm visualization techniques difficult. Hence, to better visualize how biofilms interact with their environment, there is a need for imaging techniques to monitor hydrated state biofilm dynamics. We employed an in situ dynamic approach to construct label-free images of biofilms...
April 20, 2017: Analyst
https://www.readbyqxmd.com/read/28424543/patient-perceptions-of-a-comprehensive-telemedicine-intervention-to-address-persistent-poorly-controlled-diabetes
#13
Sara M Andrews, Nina R Sperber, Jennifer M Gierisch, Susanne Danus, Stephanie L Macy, Hayden B Bosworth, David Edelman, Matthew J Crowley
OBJECTIVE: We studied a telemedicine intervention for persistent poorly controlled diabetes mellitus (PPDM) that combined telemonitoring, self-management support, and medication management. The intervention was designed for practical delivery using existing Veterans Affairs (VA) telemedicine infrastructure. To refine the intervention and inform the delivery of the intervention in other settings, we examined participants' experiences. METHODS: We conducted semistructured interviews with 18 Veterans who completed the intervention...
2017: Patient Preference and Adherence
https://www.readbyqxmd.com/read/28423240/biochemical-cellular-physiological-and-pathological-consequences-of-human-loss-of-n-glycolylneuraminic-acid
#14
Jonathan Okerblom, Ajit Varki
About 2-3 million years ago, Alu-mediated deletion of a critical exon in the CMAH gene became fixed in the hominin lineage ancestral to humans, possibly through a stepwise process of selection by pathogen targeting of the CMAH product (the sialic acid Neu5Gc), followed by reproductive isolation via female anti-Neu5Gc antibodies. Loss of CMAH has occurred independently in some other lineages, but is functionally intact in Old World primates, including our closest relatives, the chimpanzees. While the biophysical and biochemical ramifications of losing tens of millions of Neu5Gc hydroxyl groups at most cell surfaces remains poorly understood, there are multi-scale effects functionally relevant to both sides of the host-pathogen interface...
April 19, 2017: Chembiochem: a European Journal of Chemical Biology
https://www.readbyqxmd.com/read/28422647/eeg-based-affect-and-workload-recognition-in-a-virtual-driving-environment-for-asd-intervention
#15
Jing Fan, Joshua W Wade, Alexandra P Key, Zachary Warren, Nilanjan Sarkar
OBJECTIVE: To build group-level classification models capable of recognizing affective states and mental workload of individuals with autism spectrum disorder (ASD) during driving skill training. METHODS: Twenty adolescents with ASD participated in a six-session virtual reality driving simulator based experiment, during which their electroencephalogram (EEG) data were recorded alongside driving events and a therapist's rating of their affective states and mental workload...
April 12, 2017: IEEE Transactions on Bio-medical Engineering
https://www.readbyqxmd.com/read/28422239/electro-osmosis-at-surfactant-laden-liquid-gas-interfaces-beyond-standard-models
#16
Alexia Barbosa De Lima, Laurent Joly
Electro-osmosis (EO) is a powerful tool to manipulate liquids in micro and nanofluidic systems. While EO has been studied extensively at liquid-solid interfaces, the case of liquid-vapor interfaces, found e.g. in foam films and bubbles, remains to be explored. Here we perform molecular dynamics (MD) simulations of EO in a film of aqueous electrolyte covered with fluid layers of ionic surfactants and surrounded by gas. Following the experimental procedure, we compute the zeta potential from the EO velocity, defined as the velocity difference between the middle of the liquid film and the surrounding gas...
April 19, 2017: Soft Matter
https://www.readbyqxmd.com/read/28421179/synergy-based-bilateral-port-a-universal-control-module-for-tele-manipulation-frameworks-using-asymmetric-master-slave-systems
#17
Anais Brygo, Ioannis Sarakoglou, Giorgio Grioli, Nikos Tsagarakis
Endowing tele-manipulation frameworks with the capability to accommodate a variety of robotic hands is key to achieving high performances through permitting to flexibly interchange the end-effector according to the task considered. This requires the development of control policies that not only cope with asymmetric master-slave systems but also whose high-level components are designed in a unified space in abstraction from the devices specifics. To address this dual challenge, a novel synergy port is developed that resolves the kinematic, sensing, and actuation asymmetries of the considered system through generating motion and force feedback references in the hardware-independent hand postural synergy space...
2017: Frontiers in Bioengineering and Biotechnology
https://www.readbyqxmd.com/read/28420954/multiple-kernel-based-region-importance-learning-for-neural-classification-of-gait-states-from-eeg-signals
#18
Yuhang Zhang, Saurabh Prasad, Atilla Kilicarslan, Jose L Contreras-Vidal
With the development of Brain Machine Interface (BMI) systems, people with motor disabilities are able to control external devices to help them restore movement abilities. Longitudinal validation of these systems is critical not only to assess long-term performance reliability but also to investigate adaptations in electrocortical patterns due to learning to use the BMI system. In this paper, we decode the patterns of user's intended gait states (e.g., stop, walk, turn left, and turn right) from scalp electroencephalography (EEG) signals and simultaneously learn the relative importance of different brain areas by using the multiple kernel learning (MKL) algorithm...
2017: Frontiers in Neuroscience
https://www.readbyqxmd.com/read/28420494/molecular-regulation-and-role-of-angiogenesis-in-reproduction
#19
REVIEW
Momchil Rizov, Petya Andreeva, Ivanka Dimova
Angiogenesis is an essential process for proper functioning of the female reproductive system and for successful pregnancy realization. The multitude of factors required for physiological angiogenesis and the complexity of regulation of their temporal-spatial activities contribute to aberrations in human fertilization and pregnancy outcomes. In this study, we reviewed the current knowledge of the temporal expression patterns, functions, and regulatory mechanisms of angiogenic factors during foliculogenesis, early implantation/placentation and embryo development, as well as recurrent spontaneous abortions...
April 2017: Taiwanese Journal of Obstetrics & Gynecology
https://www.readbyqxmd.com/read/28420346/linoleic-acid-is-this-the-key-that-unlocks-the-quantum-brain-insights-linking-broken-symmetries-in-molecular-biology-mood-disorders-and-personalistic-emergentism
#20
REVIEW
Massimo Cocchi, Chiara Minuto, Lucio Tonello, Fabio Gabrielli, Gustav Bernroider, Jack A Tuszynski, Francesco Cappello, Mark Rasenick
In this paper we present a mechanistic model that integrates subneuronal structures, namely ion channels, membrane fatty acids, lipid rafts, G proteins and the cytoskeleton in a dynamic system that is finely tuned in a healthy brain. We also argue that subtle changes in the composition of the membrane's fatty acids may lead to down-stream effects causing dysregulation of the membrane, cytoskeleton and their interface. Such exquisite sensitivity to minor changes is known to occur in physical systems undergoing phase transitions, the simplest and most studied of them is the so-called Ising model, which exhibits a phase transition at a finite temperature between an ordered and disordered state in 2- or 3-dimensional space...
April 19, 2017: BMC Neuroscience
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