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https://www.readbyqxmd.com/read/28749139/combined-molecular-dynamics-simulation-molecular-thermodynamic-theory-framework-for-predicting-surface-tensions
#1
Vishnu Sresht, Eric P Lewandowski, Daniel Blankschtein, Arben Jusufi
A molecular modeling approach is presented with a focus on quantitative predictions of the surface tension of aqueous surfactant solutions. The approach combines classical Molecular Dynamics (MD) simulations with a molecular-thermodynamic theory (MTT) [Y. J. Nikas, S. Puvvada, D. Blankschtein, Langmuir 1992, 8, 2680]. The MD component is used to calculate thermodynamic and molecular parameters that are needed in the MTT model to determine the surface tension isotherm. The MD/MTT approach provides the important link between the surfactant bulk concentration, the experimental control parameter, and the surfactant surface concentration, the MD control parameter...
July 27, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28747529/detection-and-quantification-of-inbreeding-depression-for-complex-traits-from-snp-data
#2
Loic Yengo, Zhihong Zhu, Naomi R Wray, Bruce S Weir, Jian Yang, Matthew R Robinson, Peter M Visscher
Quantifying the effects of inbreeding is critical to characterizing the genetic architecture of complex traits. This study highlights through theory and simulations the strengths and shortcomings of three SNP-based inbreeding measures commonly used to estimate inbreeding depression (ID). We demonstrate that heterogeneity in linkage disequilibrium (LD) between causal variants and SNPs biases ID estimates, and we develop an approach to correct this bias using LD and minor allele frequency stratified inference (LDMS)...
July 26, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28743886/the-minimum-resting-state-fnirs-imaging-duration-for-accurate-and-stable-mapping-of-brain-connectivity-network-in-children
#3
Jingyu Wang, Qi Dong, Haijing Niu
Resting-state functional near-infrared spectroscopy (fNIRS) is a potential technique for the study of brain functional connectivity (FC) and networks in children. However, the necessary fNIRS scanning duration required to map accurate and stable functional brain connectivity and graph theory metrics in the resting-state brain activity remains largely unknown. Here, we acquired resting-state fNIRS imaging data from 53 healthy children to provide the first empirical evidence for the minimum imaging time required to obtain accurate and stable FC and graph theory metrics of brain network activity (e...
July 25, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28742959/long-range-corrections-for-inhomogeneous-simulations-of-mie-n-m-potential
#4
Jiri Janecek, Olivier Said-Aizpuru, Patrice Paricaud
The long range correction scheme for dispersion interactions in inhomogeneous simulations is generalized to Mie n - m potential. The influence of the cut-off distance and lateral dimensions of the simulation box are studied for 8 - 6 , 12 - 6 and 20 - 6 Mie fluids at two different temperatures (close and far from the critical point). For sufficiently large systems (2400 particles, Rc = 3.5σ) equilibrium properties are simulated over the whole vapour - liquid coexistence using the inhomogeneous Monte Carlo simulations and the results are compared with the Gibbs Ensemble technique and with the square gradient theory combined with the SAFT Mie equation of state...
July 25, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28742568/a-call-for-critical-race-theory-in-medical-education
#5
Jennifer Tsai, Ann Crawford-Roberts
No abstract text is available yet for this article.
August 2017: Academic Medicine: Journal of the Association of American Medical Colleges
https://www.readbyqxmd.com/read/28742445/becoming-lesbian-monique-wittig-s-queer-trans-feminism
#6
Kevin Henderson
Inspired by Lynne Huffer's queer feminist genealogy, this article explores queer-trans-feminism as a project that would bring together queer, feminist, and transgender theory and politics into a shared critical lineage. I suggest that Monique Wittig is a neglected thinker who could re-enliven connections and debates within queer, feminist, and trans theory and politics. Utilizing recent historiographies of queer and feminist theory, I imagine what it would mean to hold on to the figure of the lesbian as a figure for queer-trans-feminist politics rather than render the lesbian anachronistic...
July 25, 2017: Journal of Lesbian Studies
https://www.readbyqxmd.com/read/28742408/risk-competence-in-dealing-with-alcohol-and-other-drugs-in-adolescence
#7
Ede Nagy, Rolf Verres, Dennis Grevenstein
BACKGROUND: Adolescence is a critical phase for the development substance use patterns. We propose that individual competence in dealing with psychoactive substances is crucial for the development of healthy substance use behavior and prevention of substance misuse or addiction. OBJECTIVES: We present a new concept of health related skills in dealing with alcohol and other drugs in adolescence, its operationalization and validation. Our conception of risk competence (RICO) consists of the four major factors being Reflective, Informed, Self-Controlled and Life-Oriented, and their sub-facets...
July 25, 2017: Substance Use & Misuse
https://www.readbyqxmd.com/read/28738989/membrane-curvature-and-lipid-composition-synergize-to-regulate-n-ras-anchor-recruitment
#8
Jannik B Larsen, Celeste Kennard, Søren L Pedersen, Knud J Jensen, Mark J Uline, Nikos S Hatzakis, Dimitrios Stamou
Proteins anchored to membranes through covalently linked fatty acids and/or isoprenoid groups play crucial roles in all forms of life. Sorting and trafficking of lipidated proteins has traditionally been discussed in the context of partitioning to membrane domains of different lipid composition. We recently showed that membrane shape/curvature can in itself mediate the recruitment of lipidated proteins. However, exactly how membrane curvature and composition synergize remains largely unexplored. Here we investigated how three critical structural parameters of lipids, namely acyl chain saturation, headgroup size, and acyl chain length, modulate the capacity of membrane curvature to recruit lipidated proteins...
July 21, 2017: Biophysical Journal
https://www.readbyqxmd.com/read/28738836/metabolism-associated-danger-signal-induced-immune-response-and-reverse-immune-checkpoint-activated-cd40-monocyte-differentiation
#9
REVIEW
Jin Dai, Pu Fang, Jason Saredy, Hang Xi, Cueto Ramon, William Yang, Eric T Choi, Yong Ji, Wei Mao, Xiaofeng Yang, Hong Wang
Adaptive immunity is critical for disease progression and modulates T cell (TC) and antigen-presenting cell (APC) functions. Three signals were initially proposed for adaptive immune activation: signal 1 antigen recognition, signal 2 co-stimulation or co-inhibition, and signal 3 cytokine stimulation. In this article, we propose to term signal 2 as an immune checkpoint, which describes interactions of paired molecules leading to stimulation (stimulatory immune checkpoint) or inhibition (inhibitory immune checkpoint) of an immune response...
July 24, 2017: Journal of Hematology & Oncology
https://www.readbyqxmd.com/read/28737499/tunable-indirect-direct-transition-of-few-layer-snse-via-interface-engineering
#10
Hansika Iroshini Sirikumara, Thushari Jayasekera
Tin Selenide (SnSe) is one of the best thermoelectric materials reported to date. The possibility of growing few-layer SnSe helped boost the interest in this long-known, earth abundant material. Pristine SnSe in bulk, mono- and few-layer forms are reported to have indirect electronic bandgaps. Possible indirect-direct transition in SnSe is attractive for its optoelectronic-related applications. Based on the results from first principles Density Functional Theory (DFT) calculations, we carefully analyzed electronic band structures of bulk, and bilayer SnSe with various interlayer stackings...
July 24, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28736534/self-organizing-complex-networks-individual-versus-global-rules
#11
Korosh Mahmoodi, Bruce J West, Paolo Grigolini
We introduce a form of Self-Organized Criticality (SOC) inspired by the new generation of evolutionary game theory, which ranges from physiology to sociology. The single individuals are the nodes of a composite network, equivalent to two interacting subnetworks, one leading to strategy choices made by the individuals under the influence of the choices of their nearest neighbors and the other measuring the Prisoner's Dilemma Game payoffs of these choices. The interaction between the two networks is established by making the imitation strength K increase or decrease according to whether the last two payoffs increase or decrease upon increasing or decreasing K...
2017: Frontiers in Physiology
https://www.readbyqxmd.com/read/28736460/reference-correlation-for-the-viscosity-of-carbon-dioxide
#12
Arno Laesecke, Chris D Muzny
A comprehensive database of experimental and computed data for the viscosity of carbon dioxide (CO2) was compiled and a new reference correlation was developed. Literature results based on an ab initio potential energy surface were the foundation of the correlation of the viscosity in the limit of zero density in the temperature range from 100 K to 2000 K. Guided symbolic regression was employed to obtain a new functional form that extrapolates correctly to T → 0 K and to 10 000 K. Coordinated measurements at low density made it possible to implement the temperature dependence of the Rainwater-Friend theory in the linear-in-density viscosity term...
2017: Journal of Physical and Chemical Reference Data
https://www.readbyqxmd.com/read/28734837/neural-reuse-of-action-perception-circuits-for-language-concepts-and-communication
#13
REVIEW
Friedemann Pulvermüller
Neurocognitive and neurolinguistics theories make explicit statements relating specialized cognitive and linguistic processes to specific brain loci. These linking hypotheses are in need of neurobiological explanation. Recent mathematical models of human language mechanisms constrained by fundamental neuroscience principles and established knowledge about comparative neuroanatomy offer explanations for where, when and how language is processed in the human brain. In these models, network structure and connectivity along with action- and perception-induced correlation of neuronal activity co-determine neurocognitive mechanisms...
July 19, 2017: Progress in Neurobiology
https://www.readbyqxmd.com/read/28734836/criticality-in-the-brain-a-synthesis-of-neurobiology-models-and-cognition
#14
REVIEW
Luca Cocchi, Leonardo L Gollo, Andrew Zalesky, Michael Breakspear
Cognitive function requires the coordination of neural activity across many scales, from neurons and circuits to large-scale networks. As such, it is unlikely that an explanatory framework focused upon any single scale will yield a comprehensive theory of brain activity and cognitive function. Modelling and analysis methods for neuroscience should aim to accommodate multiscale phenomena. Emerging research now suggests that multi-scale processes in the brain arise from so-called critical phenomena that occur very broadly in the natural world...
July 19, 2017: Progress in Neurobiology
https://www.readbyqxmd.com/read/28734310/stability-limits-for-the-supercooled-liquid-and-superheated-crystal-of-lennard-jones-particles
#15
Ernesto S Loscar, Daniel A Martin, Tomás S Grigera
We have studied the limits of stability in the first order liquid-solid phase transition in a Lennard-Jones system by means of the short-time relaxation method and using the bond-orientational order parameter Q6. These limits are compared with the melting line. We have paid special attention to the supercooled liquid, comparing our results with the point where the free energy cost of forming a nucleating droplet goes to zero. We also indirectly estimate the dimension associated to the critical nucleus at the spinodal, expected to be fractal according to mean field theories of nucleation...
July 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28734184/an-empirical-review-of-potential-mediators-and-mechanisms-of-prolonged-exposure-therapy
#16
REVIEW
Andrew A Cooper, Erin G Clifton, Norah C Feeny
Prolonged exposure (PE) is an empirically-supported treatment for posttraumatic stress disorder (PTSD), but the precise mechanism(s) by which PE promotes symptom change are not well established. Understanding how PE works is critical to improving clinical outcomes, advancing dissemination efforts, and enhancing transdiagnostic models of psychopathology. However, mechanisms research conducted in clinical treatment settings is complex, and findings may be difficult to interpret without appropriate context. This is the first review of potential mechanisms of PE to provide such context, by rigorously evaluating empirical findings in line with essential criteria for effective research on mechanisms (or mediators)...
July 11, 2017: Clinical Psychology Review
https://www.readbyqxmd.com/read/28733647/boiling-and-quenching-heat-transfer-advancement-by-nanoscale-surface-modification
#17
Hong Hu, Cheng Xu, Yang Zhao, Kirk J Ziegler, J N Chung
All power production, refrigeration, and advanced electronic systems depend on efficient heat transfer mechanisms for achieving high power density and best system efficiency. Breakthrough advancement in boiling and quenching phase-change heat transfer processes by nanoscale surface texturing can lead to higher energy transfer efficiencies, substantial energy savings, and global reduction in greenhouse gas emissions. This paper reports breakthrough advancements on both fronts of boiling and quenching. The critical heat flux (CHF) in boiling and the Leidenfrost point temperature (LPT) in quenching are the bottlenecks to the heat transfer advancements...
July 21, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28733625/electronic-structure-of-polyethylene-role-of-chemical-morphological-and-interfacial-complexity
#18
Lihua Chen, Tran Doan Huan, Rampi Ramprasad
The electronic structure of an insulator encodes essential signatures of its short-term electrical performance and long-term reliability. A critical long-standing challenge though is that key features of the electronic structure of an insulator (and its evolution) under realistic conditions have not been entirely accessible, either via experimental or computational approaches, due to the inherent complexities involved. In this comprehensive study, we reveal the role of chemical and morphological imperfections that inevitably exist within the technologically important prototypical and pervasive insulator, polyethylene (PE), and at electrode/PE interfaces...
July 21, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28733002/aggregation-kinetics-of-single-walled-carbon-nanotubes-influenced-by-the-frequency-of-ultrasound-irradiation-in-the-aquatic-environment
#19
Chang Min Park, Yasir A J Al-Hamadani, Jiyong Heo, Namguk Her, Kyoung Hoon Chu, Min Jang, Sangho Lee, Yeomin Yoon
The colloidal stability of single-walled carbon nanotubes (SWNTs) sonicated at three different ultrasonication (US) frequencies (28, 580, and 1000kHz) were investigated under environmentally relevant conditions. In particular, correlations between surface chemistry, electrokinetic potential, interaction energy, and the aggregation kinetics of the aqueous SWNTs were studied. We observed that H2O2 production is negatively correlated with the yield of hydroxylation and carboxylation of SWNTs, which was dependent on the generation of ultrasonic energy by cavity collapse during US process...
November 2017: Ultrasonics Sonochemistry
https://www.readbyqxmd.com/read/28732557/a-negative-slope-conductance-of-the-persistent-sodium-current-prolongs-subthreshold-depolarizations
#20
Cesar C Ceballos, Antonio C Roque, Ricardo M Leão
Neuronal subthreshold voltage-dependent currents determine membrane properties such as the input resistance (Rin) and the membrane time constant (τm) in the subthreshold range. In contrast with classical cable theory predictions, the persistent sodium current (INaP), a non-inactivating mode of the voltage-dependent sodium current, paradoxically increases Rin and τm when activated. Furthermore, this current amplifies and prolongs synaptic currents in the subthreshold range. Here, using a computational neuronal model, we showed that the creation of a region of negative slope conductance by INaP activation is responsible for these effects and the ability of the negative slope conductance to amplify and prolong Rin and τm relies on the fast activation of INaP...
July 18, 2017: Biophysical Journal
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