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https://www.readbyqxmd.com/read/29792817/macroscopic-theory-for-evolving-biological-systems-akin-to-thermodynamics
#1
Kunihiko Kaneko, Chikara Furusawa
We present a macroscopic theory to characterize the plasticity, robustness, and evolvability of biological responses and their fluctuations. First, linear approximation in intracellular reaction dynamics is used to demonstrate proportional changes in the expression of all cellular components in response to a given environmental stress, with the proportion coefficient determined by the change in growth rate as a consequence of the steady growth of cells. We further demonstrate that this relationship is supported through adaptation experiments of bacteria, perhaps too well as this proportionality is held even across cultures of different types of conditions...
May 20, 2018: Annual Review of Biophysics
https://www.readbyqxmd.com/read/29792800/effects-of-enhanced-flexibility-and-pore-size-distribution-on-adsorption-induced-deformation-of-mesoporous-materials
#2
Andrei Kolesnikov, Nikolaj Georgi, Yury A Budkov, Jens Möllmer, Jorg Hofmann, Juergen Adolphs, Roger Gläser
We present a new model of adsorption-induced deformation of mesoporous solids. The model is based on a simplified version of Local Density Functional Theory in the framework of solvation free energy. Instead of density, which is treated as constant here, we used the film thickness and pore radius as order parameters. This allows us to obtain a self-consistent system of equations describing simultaneously the processes of gas adsorption and adsorbent deformation, as well as conditions for capillary condensation and evaporation...
May 24, 2018: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/29792470/the-science-of-teamwork-progress-reflections-and-the-road-ahead
#3
Eduardo Salas, Denise L Reyes, Susan H McDaniel
We need teams in nearly every aspect of our lives (e.g., hospitals, schools, flight decks, nuclear power plants, oil rigs, the military, and corporate offices). Nearly a century of psychological science has uncovered extensive knowledge about team-related processes and outcomes. In this article, we draw from the reviews and articles of this special issue to identify 10 key reflections that have arisen in the team literature, briefly summarized here. Team researchers have developed many theories surrounding the multilayered aspects of teams, such that now we have a solid theoretical basis for teams...
May 2018: American Psychologist
https://www.readbyqxmd.com/read/29792412/facet-dependent-kinetics-and-energetics-of-hematite-for-solar-water-oxidation-reactions
#4
Wei Li, Ke R Yang, Xiahui Yao, Yumin He, Qi Dong, Gary W Brudvig, Victor S Batista, Dunwei Wang
The performance of a photoelectrochemical (PEC) system is highly dependent on the charge separation, transport and transfer characteristics at the photoelectrode|electrolyte interface. Of the factors that influence the charge behaviors, the crystalline facets of the semiconductor in contact with the electrolyte play an important role but has been poorly studied previously. Here, we present a study aimed at understanding how the different facets of hematite affect the charge separation and transfer behaviors in a solar water oxidation reaction...
May 24, 2018: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/29792123/user-acceptance-of-an-app-based-adherence-intervention-perspectives-from-patients-taking-oral-anticancer-medications
#5
Eskinder Eshetu Ali, Sharlene Si Ling Chan, Jo Lene Leow, Lita Chew, Kevin Yi-Lwern Yap
Background Widespread adoption by patients is imperative for the success of app-based interventions for enhancing adherence to oral anticancer medications. Patients' attitudes and beliefs should be evaluated to understand determinants of their acceptance and adoption of such interventions. Objective To identify factors that influence cancer patients' intention to adopt an app-based system for enhancing oral anticancer medication adherence. Methods This study was conducted as part of the usability evaluation of an app-based system for enhancing adherence...
January 1, 2018: Journal of Oncology Pharmacy Practice
https://www.readbyqxmd.com/read/29791718/alopecia-areata-a-review-of-disease-pathogenesis
#6
REVIEW
F Rajabi, L A Drake, M M Senna, N Rezaei
Alopecia areata is a disorder that results in non-scarring hair loss. The psychological impact can be significant, leading to feelings of depression and social isolation. The disease remains incurable though it has been studied for years. Available treatment options at best, are beneficial for milder cases, and the rate of relapse is high. Understanding the exact mechanisms of hair loss in alopecia areata is therefore of utmost importance to help identify potential therapeutic targets. The main theory of alopecia areata pathogenesis is that it is an autoimmune phenomenon resulting from a disruption in hair follicle immune privilege...
May 23, 2018: British Journal of Dermatology
https://www.readbyqxmd.com/read/29791623/social-representation-of-elderly-people-on-falls-structural-analysis-and-in-the-light-of-neuman
#7
Jéssica de Castro Santos, Cristina Arreguy-Sena, Paulo Ferreira Pinto, Elenir de Paiva Pereira, Marcelo da Silva Alves, Fabiano Bolpato Loures
OBJECTIVE: To understand the symbolic elements and the hierarchical system of representations of elderly people on falls, according to Abric's structural analysis and Neuman's theory. METHOD: Abric structural approach developed at the home of primary care users in a city of Minas Gerais. A free evocation technique of images triggered by images was performed in 2016 with elderly individuals (≥65 years old). Data treated by dictionary of equivalent terms; processed in Evoc 2000 software converging, analytically, according to Neuman...
2018: Revista Brasileira de Enfermagem
https://www.readbyqxmd.com/read/29791374/enhancement-of-goos-h%C3%A3-nchen-shift-due-to-a-rydberg-state
#8
Seyyed Hossein Asadpour, Hamid Reza Hamedi, Mahmoud Jafari
This paper hints at the Goos-Hänchen shift properties of a cavity containing an ensemble of atoms using a four-level atomic system involving a Rydberg state. By means of the stationary phase theory and density matrix formalism in quantum optics, we study theoretically the Goos-Hänchen shifts in both reflected and transmitted light beams. It is realized that as a result of the interaction between Rydberg and excited states in such a four-level atom-light coupling scheme the maximum positive and negative Goos-Hänchen shifts can be obtained in reflected and transmitted light beams owning to the effect of the Rydberg electromagnetically induced transparency (EIT) or Rydberg electromagnetically induced absorption...
May 20, 2018: Applied Optics
https://www.readbyqxmd.com/read/29791370/band-optimization-of-passive-methane-gas-leak-detection-based-on-uncooled-infrared-focal-plane-array
#9
Zhang Xu, Weiqi Jin, Li Li, Xia Wang, Ji Chen, YuChao Jia
Current methane gas leak detection technology uses infrared imaging in the medium wave (MW) or long wave (LW) bands, essentially applying cooled infrared detectors. In this study, a simplified three-layer radiative transfer model is adopted based on methane gas detection theory, considering background radiation, atmospheric infrared absorption, gas absorption, and emission characteristics to analyze the contrast of methane gas thermography in different infrared bands. The analysis results suggest that under certain conditions, the 6...
May 20, 2018: Applied Optics
https://www.readbyqxmd.com/read/29791236/the-anthropocene-generalized-evolution-of-exo-civilizations-and-their-planetary-feedback
#10
A Frank, Jonathan Carroll-Nellenback, M Alberti, A Kleidon
We present a framework for studying generic behaviors possible in the interaction between a resource-harvesting technological civilization (an exo-civilization) and the planetary environment in which it evolves. Using methods from dynamical systems theory, we introduce and analyze a suite of simple equations modeling a population which consumes resources for the purpose of running a technological civilization and the feedback those resources drive on the state of the host planet. The feedbacks can drive the planet away from the initial state the civilization originated in and into domains that are detrimental to its sustainability...
May 2018: Astrobiology
https://www.readbyqxmd.com/read/29791157/a-novel-hybrid-correlation-energy-hyce-approach-based-on-separate-evaluations-of-internal-and-external-components
#11
Joseph Ivanic, Michael W Schmidt
A novel Hybrid Correlation Energy (HyCE) approach is proposed that determines the total correlation energy via distinct computation of its internal and external components. This approach evolved from two related studies. First, rigorous assessment of the accuracies and size extensivities of a number of electron correlation methods, that include perturbation theory (PT2), coupled-cluster (CC), configuration interaction (CI) and coupled electron pair approximation (CEPA), shows that the CEPA(0) variant of the latter and triples-corrected CC methods consistently perform very similarly...
May 23, 2018: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/29791153/a-probabilistic-framework-for-constructing-temporal-relations-in-replica-exchange-molecular-trajectories
#12
Aditya Chattopadhyay, Min Zheng, Mark Paul Waller, U Deva Priyakumar
Knowledge of the structure and dynamics of biomolecules is essential for elucidating the underlying mechanisms of biological processes. Given the stochastic nature of many biological processes, like protein unfolding, it's almost impossible that two independent simulations will generate the exact same sequence of events, which makes direct analysis of simulations difficult. Statistical models like Markov Chains, transition networks etc. help in shedding some light on the mechanistic nature of such processes by predicting long-time dynamics of these systems from short simulations...
May 23, 2018: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/29791143/water-soluble-silver-i-complexes-featuring-the-hemilabile-3-7-dimethyl-1-3-5-triaza-7-phosphabicyclo-3-3-1-nonane-ligand-synthesis-characterization-and-antimicrobial-activity
#13
Declan Armstrong, Sarah M Kirk, Cormac Murphy, Antonella Guerriero, Maurizio Peruzzini, Luca Gonsalvi, Andrew D Phillips
This paper describes the preparation and comprehensive characterization of a series of water-soluble cationic silver(I)-centered complexes featuring the hemilabile P, N-ligand known as 3,7-dimethyl-1,3,5-triaza-7-phosphabicyclo[3.3.1]nonane (herein abbreviated as PTN(Me)) and differing types of monoanionic counterions including known biologically active sulfadiazine and triclosan. The complexes primarily differed though the number of coordinating PTN(Me) ligands. The bis-substituted Ag(I) complexes revealed P, N bidentate coordination, while the only P-monocoordination of the metal center was observed for the tris-substituted systems...
May 23, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/29791132/ptml-model-of-chembl-data-for-dopamine-targets-docking-synthesis-and-assay-of-new-plg-peptidomimetics
#14
Joana Ferreira da Costa, David Silva, Olga Caamaño, José M Brea, Maria Isabel Loza, Cristian R Munteanu, Alejandro Pazos, Xerardo García-Mera, Humbert González-Díaz
Predicting Drug-Protein Interactions (DPIs) for target proteins involved in Dopamine pathways is very important goal in medicinal chemistry. We can tackle this problem using Molecular Docking or Machine Learning (ML) models for one specific protein. Unfortunately, these models fail to account for large and complex Big Data sets of preclinical assays reported in public databases. This includes multiple conditions of assay like different experimental parameters, biological assays, target proteins, cell lines, organism of the target, organism of assay, etc...
May 23, 2018: ACS Chemical Neuroscience
https://www.readbyqxmd.com/read/29790889/strong-coupling-theory-of-counterions-between-symmetrically-charged-walls-from-crystal-to-fluid-phases
#15
Ladislav Šamaj, Martin Trulsson, Emmanuel Trizac
We study thermal equilibrium of classical pointlike counterions confined between symmetrically charged walls at distance d. At very large couplings when the counterion system is in its crystal phase, a harmonic expansion of particle deviations is made around the bilayer positions, with a free lattice parameter determined from a variational approach. For each of the two walls, the harmonic expansion implies an effective one-body potential at the root of all observables of interest in our Wigner strong-coupling expansion...
May 23, 2018: Soft Matter
https://www.readbyqxmd.com/read/29790856/surface-terminations-of-hematite-i-%C3%AE-i-fe-sub-2-sub-o-sub-3-sub-exposed-to-oxygen-hydrogen-or-water-dependence-on-the-dft-methodology
#16
Richard Baochang Wang, Anders Hellman
Hematite ($\alpha$-Fe$_2$O$_3$) is the most stable and abundant iron oxide
 in nature, and is used in many important environmental and industrial
 technologies, such as waste-water treatment, gas sensors, and
 photoelectrocatalysis. A clear understanding of
 the structure, composition, and chemistry of the hematite surface 
 is crucial for improving its function in these technologies. The (0001) 
 facet is reported to dominate under natural 
 conditions, while the specific terminations depend strongly on
 preparation conditions...
May 23, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/29790751/fluorescence-of-cyclopropenium-ion-derivatives
#17
Lee Belding, Matt Guest, Richard Le Sueur, Travis Dudding
The synthesis of cyclopropenium-substituted amino compounds and analysis of their photophysical properties is described. Systematic structural modifications of these derivatives lead to measurable and predictable changes in molar extinction coefficients, quantum yields, and Stokes shifts. Using time-dependent density functional theory (TD-DFT) calculations, the origin of these trends was traced to internal charge transfer (ICT) coupled with ensuing structural reorganization. The latter involving inward gearing of the cyclopropenium ring and twisting of the peri-NMe2 group into co-planarity with the naphtha-lene ring systems...
May 23, 2018: Journal of Organic Chemistry
https://www.readbyqxmd.com/read/29790514/theoretical-investigation-of-m-pb-12-2-and-m-sn-12-2-zintl-clusters-m-lr-n-lu-n-la-3-ac-3-and-n-0-1-2-3
#18
Meenakshi Joshi, Aditi Chandrasekar, Tapan K Ghanty
The positions of lawrencium (Lr), lutetium (Lu), actinium (Ac) and lanthanum (La) in the periodic table have been a controversial topic for quite some time. According to studies carried out by different groups with their justifications, these elements may potentially be placed in the d-block, p-block or all four in a 15 element f-block. The present work looks into this issue from a new perspective, which involves encapsulation of these four elements into Zintl ion clusters, Pb122- and Sn122-, followed by the determination of the structural, thermodynamic and electronic properties of these endohedral M@Pb122- and M@Sn122- clusters (M = Lrn+, Lun+ with n = 0, 1, 2, 3) using first principles based density functional theory (DFT)...
May 23, 2018: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29790393/assistive-technology-policy-a-position-paper-from-the-first-global-research-innovation-and-education-on-assistive-technology-great-summit
#19
Malcolm MacLachlan, David Banes, Diane Bell, Johan Borg, Brian Donnelly, Michael Fembek, Ritu Ghosh, Rosie Gowran, Emma Hannay, Diana Hiscock, Evert-Jan Hoogerwerf, Tracey Howe, Friedbert Kohler, Natasha Layton, Siobhán Long, Hasheem Mannan, Gubela Mji, Thomas Odera Ongolo, Katherine Perry, Cecilia Pettersson, Jessica Power, Vinicius Delgado Ramos, Lenka Slepičková, Emma Smith, Kiu Tay-Teo, Priscille Geiser, Hilary Hooks
Increased awareness, interest and use of assistive technology (AT) presents substantial opportunities for many citizens to become, or continue being, meaningful participants in society. However, there is a significant shortfall between the need for and provision of AT, and this is patterned by a range of social, demographic and structural factors. To seize the opportunity that assistive technology offers, regional, national and sub-national assistive technology policies are urgently required. This paper was developed for and through discussion at the Global Research, Innovation and Education on Assistive Technology (GREAT) Summit; organized under the auspices of the World Health Organization's Global Collaboration on Assistive Technology (GATE) program...
May 23, 2018: Disability and Rehabilitation. Assistive Technology
https://www.readbyqxmd.com/read/29790123/language-experience-shapes-relational-knowledge-of-compound-words
#20
Daniel Schmidtke, Christina L Gagné, Victor Kuperman, Thomas L Spalding
Prior studies of noun-noun compound word processing have provided insight into the human capacity for conceptual combination (Gagné and Shoben Journal of Experimental Psychology: Learning, Memory, and Cognition, 23(1), 71 1997; Spalding, Gagné, Mullaly & Ji Linguistische Berichte Sonderheft, 17, 283-315 2010). These studies conclude that relational interpretations of compound words are proposed and appraised by the language system during online word recognition. However, little is known about how the capacity for creating new meanings from existing conceptual units develops within an individual mind...
May 22, 2018: Psychonomic Bulletin & Review
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