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https://www.readbyqxmd.com/read/28329727/theoretical-study-on-the-alkylation-of-o-xylene-with-styrene-in-alcl3-ionic-liquid-catalytic-system
#1
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/28329000/trajectory-formation-principles-are-the-same-after-mild-or-moderate-stroke
#2
Denis Mottet, Liesjet Elisabeth Henriette van Dokkum, Jérôme Froger, Abdelkader Gouaïch, Isabelle Laffont
When we make rapid reaching movements, we have to trade speed for accuracy. To do so, the trajectory of our hand is the result of an optimal balance between feed-forward and feed-back control in the face of signal-dependant noise in the sensorimotor system. How far do these principles of trajectory formation still apply after a stroke, for persons with mild to moderate sensorimotor deficits who recovered some reaching ability? Here, we examine the accuracy of fast hand reaching movements with a focus on the information capacity of the sensorimotor system and its relation to trajectory formation in young adults, in persons who had a stroke and in age-matched control participants...
2017: PloS One
https://www.readbyqxmd.com/read/28328999/what-the-electrical-impedance-can-tell-about-the-intrinsic-properties-of-an-electrodynamic-shaker
#3
Bernd Lütkenhöner
Small electrodynamic shakers are becoming increasingly popular for diagnostic investigations of the human vestibular system. More specifically, they are used as mechanical stimulators for eliciting a vestibular evoked myogenic potential (VEMP). However, it is largely unknown how shakers perform under typical measurement conditions, which considerably differ from the normal use of a shaker. Here, it is shown how the basic properties of a shaker can be determined without requiring special sensors such as accelerometers or force gauges...
2017: PloS One
https://www.readbyqxmd.com/read/28328511/wireless-power-transfer-strategies-for-implantable-bioelectronics-methodological-review
#4
Kush Agarwal, Rangarajan Jegadeesan, Yong-Xin Guo, Nitish V Thakor
Neural implants have emerged over the last decade as highly effective solutions for the treatment of dysfunctions and disorders of the nervous system. These implants establish a direct, often bidirectional, interface to the nervous system, both sensing neural signals and providing therapeutic treatments. As a result of the technological progress and successful clinical demonstrations, completely implantable solutions have become a reality and are now commercially available for the treatment of various functional disorders...
March 16, 2017: IEEE Reviews in Biomedical Engineering
https://www.readbyqxmd.com/read/28328203/a-physical-molecular-mechanics-method-for-damped-dispersion
#5
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/28327708/facile-embedding-of-single-vanadium-atoms-at-the-anatase-tio2-101-surface
#6
Stig Koust, Logi Arnarson, Poul G Moses, Zheshen Li, Igor Beinik, Jeppe V Lauritsen, Stefan Wendt
To understand the structure-reactivity relationships for mixed-metal oxide catalysts, well-defined systems are required. Mixtures of vanadia and titania (TiO2) are of particular interest for application in heterogeneous catalysis, with TiO2 often acting as the support. By utilizing high-resolution scanning tunneling microscopy, we studied the interaction of vanadium (V) with the anatase TiO2(101) surface in the sub-monolayer regime. At 80 K, metallic V nucleates into homogeneously distributed clusters onto the terraces with no preference for nucleation at the step edges...
March 22, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28327494/hand-hygiene-in-health-care-settings-the-citizens-point-of-view
#7
Chiara Foà, Grazia Antonella Tura, Claudia Camelli, Roberta Silingardi, Monia Malavolti, Elisabeth Kuenzer, Gabriella Carraro, Barbara De Paolis, Leopoldo Sarli
BACKGROUND AND AIM: The infection risk prevention is one of the main objectives of all health and sanitary systems, since the reduction of the healthcare associated infections is attainable goals through appropriate prevention strategies. Among these, proper hand hygiene of health care professionals and citizens (visitors/outpatients/caregivers, volunteers) is fundamental to reduce the spreading of micro organisms and prevent infections. The purpose of the study is indeed to explore the self-reported hand washing behavior of citizens who access to health facilities and the variables involved in it, using in particular the Theory of Planned Behaviour...
March 14, 2017: Acta Bio-medica: Atenei Parmensis
https://www.readbyqxmd.com/read/28327454/collective-variables-for-the-study-of-long-time-kinetics-from-molecular-trajectories-theory-and-methods
#8
REVIEW
Frank Noé, Cecilia Clementi
Collective variables are an important concept to study high-dimensional dynamical systems, such as molecular dynamics of macromolecules, liquids, or polymers, in particular to define relevant metastable states and state-transition or phase-transition. Over the past decade, a rigorous mathematical theory has been formulated to define optimal collective variables to characterize slow dynamical processes. Here we review recent developments, including a variational principle to find optimal approximations to slow collective variables from simulation data, and algorithms such as the time-lagged independent component analysis...
March 16, 2017: Current Opinion in Structural Biology
https://www.readbyqxmd.com/read/28327136/perceptions-of-interprofessional-collaboration-of-general-practitioners-and-community-pharmacists-a-qualitative-study
#9
Christin Löffler, Carolin Koudmani, Femke Böhmer, Susanne D Paschka, Jennifer Höck, Eva Drewelow, Martin Stremme, Bernd Stahlhacke, Attila Altiner
BACKGROUND: Despite numerous evidences for the positive effect of community pharmacists on health care, interprofessional collaboration of pharmacists and general practitioners is very often limited. Though highly trained, pharmacists remain an underutilised resource in primary health care in most western countries. This qualitative study aims at investigating pharmacists' and general practitioners' views on barriers to interprofessional collaboration in the German health care system...
March 21, 2017: BMC Health Services Research
https://www.readbyqxmd.com/read/28326054/dynamical-constants-and-time-universals-a-first-step-toward-a-metrical-definition-of-ordered-and-abnormal-cognition
#10
REVIEW
Mark A Elliott, Naomi du Bois
From the point of view of the cognitive dynamicist the organization of brain circuitry into assemblies defined by their synchrony at particular (and precise) oscillation frequencies is important for the correct correlation of all independent cortical responses to the different aspects of a given complex thought or object. From the point of view of anyone operating complex mechanical systems, i.e., those comprising independent components that are required to interact precisely in time, it follows that the precise timing of such a system is essential - not only essential but measurable, and scalable...
2017: Frontiers in Psychology
https://www.readbyqxmd.com/read/28326032/a-dynamic-circuit-hypothesis-for-the-pathogenesis-of-blepharospasm
#11
David A Peterson, Terrence J Sejnowski
Blepharospasm (sometimes called "benign essential blepharospasm," BEB) is one of the most common focal dystonias. It involves involuntary eyelid spasms, eye closure, and increased blinking. Despite the success of botulinum toxin injections and, in some cases, pharmacologic or surgical interventions, BEB treatments are not completely efficacious and only symptomatic. We could develop principled strategies for preventing and reversing the disease if we knew the pathogenesis of primary BEB. The objective of this study was to develop a conceptual framework and dynamic circuit hypothesis for the pathogenesis of BEB...
2017: Frontiers in Computational Neuroscience
https://www.readbyqxmd.com/read/28325831/landscape-genomic-insights-into-the-historic-migration-of-mountain-hemlock-in-response-to-holocene-climate-change
#12
Jeremy S Johnson, Keith D Gaddis, David M Cairns, Kranti Konganti, Konstantin V Krutovsky
PREMISE OF THE STUDY: Untangling alternative historic dispersal pathways in long-lived tree species is critical to better understand how temperate tree species may respond to climatic change. However, disentangling these alternative pathways is often difficult. Emerging genomic technologies and landscape genetics techniques improve our ability to assess these pathways in natural systems. We address the question to what degree have microrefugial patches and long-distance dispersal been responsible for the colonization of mountain hemlock (Tsuga mertensiana) on the Alaskan Kenai Peninsula...
March 21, 2017: American Journal of Botany
https://www.readbyqxmd.com/read/28325043/a-molecular-level-insight-of-the-effect-of-hofmeister-anions-on-the-interfacial-surface-tension-of-a-model-protein
#13
Soohaeng Yoo Willow, Sotiris S Xantheas
The effect of the Hofmeister anions on the precipitation of proteins is often discussed using liquid-vapor coexisting systems with the assumption that the liquid-vapor interface mimics the liquid-protein interface. Solvated proteins, however, have both hydrophobic and hydrophilic regions on their surfaces rather than just a pure hydrophobic one. Using a solvated parallel β-sheet layer consisting of both hydrophobic and positively charged hydrophilic surfaces, we investigated the adsorption of kosmotropic (SO4(2-)) and chaotropic (ClO4(-)) anions towards protein's hydrophobic and hydrophilic surfaces via Born-Oppenheimer molecular dynamics simulations using the BLYP density functional theory...
March 21, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28324955/identifying-important-regions-in-eeg-epilepsy-brain-networks
#14
Nantia D Iakovidou, Manolis Christodoulakis, Eleftherios S Papathanasiou, Savvas S Papacostas, Georgios D Mitsis
The human brain has been called the most complex object in the known universe and in many ways it constitutes the final frontier of science. Lately, the functional connectivity in human brain has been regarded and studied as a complex network using electroencephalography (EEG) signals. This means that the brain is studied as a connected system, where nodes represent different specialized brain regions and links or connections, represent communication pathways between the nodes. It is also fairly established that graph theory provides a variety of measures, methods and tools that can be useful to efficiently model, analyze and study an EEG network...
August 2016: Conference Proceedings: Annual International Conference of the IEEE Engineering in Medicine and Biology Society
https://www.readbyqxmd.com/read/28324759/stability-and-instability-of-a-neuron-network-with-excitatory-and-inhibitory-small-world-connections
#15
Dongyuan Yu, Xu Xu, Jing Zhou, Eric Li
This study considers a delayed neural network with excitatory and inhibitory shortcuts. The global stability of the trivial equilibrium is investigated based on Lyapunov's direct method and the delay-dependent criteria are obtained. It is shown that both the excitatory and inhibitory shortcuts decrease the stability interval, but a time delay can be employed as a global stabilizer. In addition, we analyze the bounds of the eigenvalues of the adjacent matrix using matrix perturbation theory and then obtain the generalized sufficient conditions for local stability...
March 2, 2017: Neural Networks: the Official Journal of the International Neural Network Society
https://www.readbyqxmd.com/read/28324694/screening-of-autism-based-on-task-free-fmri-using-graph-theoretical-approach
#16
Masoumeh Sadeghi, Reza Khosrowabadi, Fatemeh Bakouie, Hoda Mahdavi, Changiz Eslahchi, Hamidreza Pouretemad
Studies on autism spectrum disorder (ASD) have indicated several dysfunctions in the structure, and functional organization of the brain. However, findings have not been established as a general diagnostic tool yet. In this regard, current study proposed an automatic screening method for recognition of ASDs from healthy controls (HCs) based on their brain functional abnormalities. In this paradigm, brain functional networks of 60 adolescent and young adult males (29 ASDs and 31 HCs) were estimated from subjects' task-free fMRI data...
March 9, 2017: Psychiatry Research
https://www.readbyqxmd.com/read/28324651/line-activity-of-ganglioside-gm1-regulates-raft-size-distribution-in-a-cholesterol-dependent-manner
#17
Timur R Galimzyanov, Anna S Lyushnyak, Veronika V Aleksandrova, Liudmila A Shilova, Ilya I Mikhalyov, Irina M Molotkovskaya, Sergey A Akimov, Oleg V Batishchev
Liquid-ordered lipid domains, also called rafts, are assumed to be important players in different cellular processes, mainly signal transduction and membrane trafficking. They are thicker than the disordered part of the membrane and are thought to form for compensating the hydrophobic mismatch between transmembrane proteins and lipid environment. Despite the existence of such structures in vivo is still an open question, they are observed in model systems of multicomponent lipid bilayers. Moreover, the predictions obtained from model experiments allow explaining different physiological processes possibly involving rafts...
March 21, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28324321/structured-data-entry-in-the-electronic-medical-record-perspectives-of-pediatric-specialty-physicians-and-surgeons
#18
Ruth A Bush, Cynthia Kuelbs, Julie Ryu, Wen Jiang, George Chiang
The Epic electronic health record (EHR) platform supports structured data entry systems (SDES), which allow developers, with input from users, to create highly customized patient-record templates in order to maximize data completeness and to standardize structure. There are many potential advantages of using discrete data fields in the EHR to capture data for secondary analysis and epidemiological research, but direct data acquisition from clinicians remains one of the largest obstacles to leveraging the EHR for secondary use...
May 2017: Journal of Medical Systems
https://www.readbyqxmd.com/read/28323426/experimental-and-dft-investigations-reveal-the-influence-of-the-outer-coordination-sphere-on-the-vibrational-spectra-of-nickel-substituted-rubredoxin-a-model-hydrogenase-enzyme
#19
Jeffrey W Slater, Sean C Marguet, Sabrina L Cirino, Pearson T Maugeri, Hannah S Shafaat
Nickel-substituted rubredoxin (NiRd) is a functional enzyme mimic of hydrogenase, highly active for electrocatalytic and solution-phase hydrogen generation. Spectroscopic methods can provide valuable insight into the catalytic mechanism, provided the appropriate technique is used. In this study, we have employed multiwavelength resonance Raman spectroscopy coupled with DFT calculations on an extended active-site model of NiRd to probe the electronic and geometric structures of the resting state of this system...
March 21, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28323019/comparison-of-perceptual-properties-of-auditory-streaming-between-spectral-and-amplitude-modulation-domains
#20
Shimpei Yamagishi, Sho Otsuka, Shigeto Furukawa, Makio Kashino
The two-tone sequence (ABA_), which comprises two different sounds (A and B) and a silent gap, has been used to investigate how the auditory system organizes sequential sounds depending on various stimulus conditions or brain states. Auditory streaming can be evoked by differences not only in the tone frequency ("spectral cue": ΔFTONE, TONE condition) but also in the amplitude modulation rate ("AM cue": ΔFAM, AM condition). The aim of the present study was to explore the relationship between the perceptual properties of auditory streaming for the TONE and AM conditions...
March 17, 2017: Hearing Research
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