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https://www.readbyqxmd.com/read/28079371/a-binding-pose-flip-explained-via-enthalpic-and-entropic-contributions
#1
Michael Schauperl, Paul Czodrowski, Julian E Fuchs, Roland G Huber, Birgit J Waldner, Maren Podewitz, Christian Kramer, Klaus R Liedl
The anomalous binding modes of five highly similar fragments of TIE2 inhibitors, showing three distinct binding poses are investigated. We report a quantitative rationalization for the changes in binding pose based on molecular dynamics simulations. We investigated five fragments in complex with the transforming growth factor β receptor type 1 kinase domain. Analyses of these simulations using Grid Inhomogeneous Solvation Theory (GIST), pKA calculations, and a tool to investigate enthalpic differences upon binding unraveled the various thermodynamic contributions to the different binding modes...
January 12, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28079187/a-spiking-neural-network-model-of-3d-perception-for-event-based-neuromorphic-stereo-vision-systems
#2
Marc Osswald, Sio-Hoi Ieng, Ryad Benosman, Giacomo Indiveri
Stereo vision is an important feature that enables machine vision systems to perceive their environment in 3D. While machine vision has spawned a variety of software algorithms to solve the stereo-correspondence problem, their implementation and integration in small, fast, and efficient hardware vision systems remains a difficult challenge. Recent advances made in neuromorphic engineering offer a possible solution to this problem, with the use of a new class of event-based vision sensors and neural processing devices inspired by the organizing principles of the brain...
January 12, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28072867/complex-economies-have-a-lateral-escape-from-the-poverty-trap
#3
Emanuele Pugliese, Guido L Chiarotti, Andrea Zaccaria, Luciano Pietronero
We analyze the decisive role played by the complexity of economic systems at the onset of the industrialization process of countries over the past 50 years. Our analysis of the input growth dynamics, considering a further dimension through a recently introduced measure of economic complexity, reveals that more differentiated and more complex economies face a lower barrier (in terms of GDP per capita) when starting the transition towards industrialization. As a consequence, we can extend the classical concept of a one-dimensional poverty trap, by introducing a two-dimensional poverty trap: a country will start the industrialization process if it is rich enough (as in neo-classical economic theories), complex enough (using this new dimension and laterally escaping from the poverty trap), or a linear combination of the two...
2017: PloS One
https://www.readbyqxmd.com/read/28071828/electronic-structure-and-excited-state-dynamics-of-an-arduengo-type-carbene-and-its-imidazolone-oxidation-product
#4
Hans-Christian Schmitt, Marco Flock, Eileen Welz, Bernd Engels, Heidi Schneider, Udo Radius, Ingo Fischer
In this paper we describe an investigation of the excited-state dynamics of isolated 1,3-di-tert-butyl-imidazoline-2-ylidene (tBu2Im, C11H20N2, m/z=180), an Arduengo-type carbene, by time- and frequency-resolved photoionization using a picosecond laser system. The energies of several singlet and triplet excited states were calculated by time-dependent density functional theory (TD-DFT). The S1 state of the carbene deactivates on a 100 ps time scale possibly via intersystem crossing. In the experiments we observed an additional signal at m/z=196, that was assigned to the oxidation product 1,3-di-tert-butyl-imidazolone, tBu2ImO...
January 10, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28069886/living-with-dementia-a-meta-synthesis-of-qualitative-research-on-the-lived-experience
#5
REVIEW
Sylwia Górska, Kirsty Forsyth, Donald Maciver
PURPOSE OF THE STUDY: To identify and examine the published qualitative research evidence relative to the experience of living with dementia. DESIGN AND METHODS: Metasynthesis was used as the methodological framework to guide data collection and analysis. RESULTS: Three themes were identified. The first theme considered the main condition-related changes experienced by people with dementia (PWD) and showed how these are interlinked and impact upon various areas of people's lives...
January 9, 2017: Gerontologist
https://www.readbyqxmd.com/read/28068771/perturbation-approach-for-computing-infrared-spectra-of-the-local-mode-of-probe-molecules
#6
Rui-Jie Xue, Adam Grofe, He Yin, Zexing Qu, Jiali Gao, Hui Li
Linear and two-dimensional infrared (IR) spectroscopy of site-specific probe molecules provides an opportunity to gain a molecular-level understanding of the local hydrogen-bonding network, conformational dynamics, and long-range electrostatic interactions in condensed-phase and biological systems. A challenge in computation is to determine the time-dependent vibrational frequencies that incorporate explicitly both nuclear quantum effects of vibrational motions and an electronic structural representation of the potential energy surface...
January 10, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28066795/marrying-up-by-marrying-down-status-exchange-between-social-origin-and-education-in-the-united-states
#7
Christine R Schwartz, Zhen Zeng, Yu Xie
Intermarriage plays a key role in stratification systems. Spousal resemblance reinforces social boundaries within and across generations, and the rules of intermarriage govern the ways that social mobility may occur. We examine intermarriage across social origin and education boundaries in the United States using data from the 1968-2013 Panel Study of Income Dynamics. Our evidence points to a pattern of status exchange-that is, persons with high education from modest backgrounds tend to marry those with lower education from more privileged backgrounds...
November 2016: Sociological Science
https://www.readbyqxmd.com/read/28063440/recovering-dynamic-correlation-in-spin-flip-configuration-interaction-through-a-difference-dedicated-approach
#8
Alan D Chien, Paul M Zimmerman
This article introduces the restricted-active-space n-spin flip configuration interaction models, RAS(S)-SF and RAS(S,2h,2p)-SF, which provide highly correlated, yet low cost approaches for treating polyradical systems. These levels of theory add electronic degrees of freedom beyond those of previous spin flip approaches in order to achieve accurate ground and excited state energetics. The effects of additional dynamic correlation were investigated by comparing these two techniques to the prior RAS(h,p)-SF method on a variety of test systems, including multiple electronic states of methylene, tetramethyleneethane, three binuclear transition metal complexes, and a tetracene dimer...
January 7, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28061042/assessing-the-expected-value-of-research-studies-in-reducing-uncertainty-and-improving-implementation-dynamics
#9
Sabine E Grimm, Simon Dixon, John W Stevens
BACKGROUND: With low implementation of cost-effective health technologies being a problem in many health systems, it is worth considering the potential effects of research on implementation at the time of health technology assessment. Meaningful and realistic implementation estimates must be of dynamic nature. OBJECTIVE: To extend existing methods for assessing the value of research studies in terms of both reduction of uncertainty and improvement in implementation by considering diffusion based on expert beliefs with and without further research conditional on the strength of evidence...
January 1, 2017: Medical Decision Making: An International Journal of the Society for Medical Decision Making
https://www.readbyqxmd.com/read/28060507/combining-internally-contracted-states-and-matrix-product-states-to-perform-multireference-perturbation-theory
#10
Sandeep Sharma, Gerald Knizia, Sheng Guo, Ali Alavi
We present two efficient and intruder-free methods for treating dynamic correlation on top of general multi-configuration reference wave functions---including such as obtained by the density matrix renormalization group (DMRG) with large active spaces. The new methods are the second order variant of the recently proposed multi-reference linearized coupled cluster method (MRLCC) [S. Sharma, A. Alavi, J. Chem. Phys. 143, 102815 (2015)], and of N-electron valence perturbation theory (NEVPT2), with expected accuracies similar to MRCI+Q and (at least) CASPT2, respectively...
January 6, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28060417/nonempirical-calculation-of-superconducting-transition-temperatures-in-light-element-superconductors
#11
Ryotaro Arita, Takashi Koretsune, Shiro Sakai, Ryosuke Akashi, Yusuke Nomura, Wataru Sano
Recent progress in the fully nonempirical calculation of the superconducting transition temperature (Tc ) is reviewed. Especially, this study focuses on three representative light-element high-Tc superconductors, i.e., elemental Li, sulfur hydrides, and alkali-doped fullerides. Here, it is discussed how crucial it is to develop the beyond Migdal-Eliashberg (ME) methods. For Li, a scheme of superconducting density functional theory for the plasmon mechanism is formulated and it is found that Tc is dramatically enhanced by considering the frequency dependence of the screened Coulomb interaction...
January 6, 2017: Advanced Materials
https://www.readbyqxmd.com/read/28059111/structural-origin-of-fractional-stokes-einstein-relation-in-glass-forming-liquids
#12
Shaopeng Pan, Z W Wu, W H Wang, M Z Li, Limei Xu
In many glass-forming liquids, fractional Stokes-Einstein relation (SER) is observed above the glass transition temperature. However, the origin of such phenomenon remains elusive. Using molecular dynamics simulations, we investigate the break- down of SER and the onset of fractional SER in a model of metallic glass-forming liquid. We find that SER breaks down when the size of the largest cluster consisting of trapped atoms starts to increase sharply at which the largest cluster spans half of the simulations box along one direction, and the fractional SER starts to follows when the largest cluster percolates the entire system and forms 3-dimentional network structures...
January 6, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28058516/applying-and-advancing-behavior-change-theories-and-techniques-in-the-context-of-a-digital-health-revolution-proposals-for-more-effectively-realizing-untapped-potential
#13
Arlen C Moller, Gina Merchant, David E Conroy, Robert West, Eric Hekler, Kari C Kugler, Susan Michie
As more behavioral health interventions move from traditional to digital platforms, the application of evidence-based theories and techniques may be doubly advantageous. First, it can expedite digital health intervention development, improving efficacy, and increasing reach. Second, moving behavioral health interventions to digital platforms presents researchers with novel (potentially paradigm shifting) opportunities for advancing theories and techniques. In particular, the potential for technology to revolutionize theory refinement is made possible by leveraging the proliferation of "real-time" objective measurement and "big data" commonly generated and stored by digital platforms...
January 5, 2017: Journal of Behavioral Medicine
https://www.readbyqxmd.com/read/28057457/sustainable-theory-of-a-logistic-model-fisher-information-approach
#14
Avan Al-Saffar, Eun-Jin Kim
Information theory provides a useful tool to understand the evolution of complex nonlinear systems and their sustainability. In particular, Fisher information has been evoked as a useful measure of sustainability and the variability of dynamical systems including self-organising systems. By utilising Fisher information, we investigate the sustainability of the logistic model for different perturbations in the positive and/or negative feedback. Specifically, we consider different oscillatory modulations in the parameters for positive and negative feedback and investigate their effect on the evolution of the system and Probability Density Functions (PDFs)...
January 2, 2017: Mathematical Biosciences
https://www.readbyqxmd.com/read/28055925/global-asymptotic-stability-and-stabilization-of-neural-networks-with-general-noise
#15
Qihe Shan, Huaguang Zhang, Zhanshan Wang, Zhao Zhang
Neural networks (NNs) in the stochastic environment were widely modeled as stochastic differential equations, which were driven by white noise, such as Brown or Wiener process in the existing papers. However, they are not necessarily the best models to describe dynamic characters of NNs disturbed by nonwhite noise in some specific situations. In this paper, general noise disturbance, which may be nonwhite, is introduced to NNs. Since NNs with nonwhite noise cannot be described by Itô integral equation, a novel modeling method of stochastic NNs is utilized...
December 29, 2016: IEEE Transactions on Neural Networks and Learning Systems
https://www.readbyqxmd.com/read/28054814/entrainment-to-an-auditory-signal-is-attention-involved
#16
Richard Kunert, Suzanne R Jongman
Many natural auditory signals, including music and language, change periodically. The effect of such auditory rhythms on the brain is unclear however. One widely held view, dynamic attending theory, proposes that the attentional system entrains to the rhythm and increases attention at moments of rhythmic salience. In support, 2 experiments reported here show reduced response times to visual letter strings shown at auditory rhythm peaks, compared with rhythm troughs. However, we argue that an account invoking the entrainment of general attention should further predict rhythm entrainment to also influence memory for visual stimuli...
January 2017: Journal of Experimental Psychology. General
https://www.readbyqxmd.com/read/28054801/longitudinal-associations-between-marital-stress-and-externalizing-behavior-does-parental-sense-of-competence-mediate-processes
#17
Willemijn M van Eldik, Peter Prinzie, Maja Deković, Amaranta D de Haan
Ecological theories emphasize associations between children and elements within their family system, such as the marital relationship. Within a developmental perspective, we longitudinally examined (a) dynamic associations between marital stress and children's externalizing behavior, (b) mediation of these associations by parental sense of competence, and (c) the extent to which associations are similar for mothers and fathers. The sample consisted of 369 two-parent families (46.1% boys; Mage at Time 1 = 7...
January 5, 2017: Journal of Family Psychology: JFP
https://www.readbyqxmd.com/read/28054517/moo2-sheet-as-promising-electrode-material-ultrafast-li-diffusion-and-astonishing-li-storage-capacity
#18
Yungang Zhou
Potential of MoO2 crystal as electrode material has been reported, and nanostructural MoO2 systems, including nanoparticle, nanosphere, nanobelt and nanowire, also have been synthesized and proved as advanced electrode materials. Two-dimensional (2D) geometric structure represents an extreme of surface-to-volume ratio, and thus is more suitable as the electrode material in general. Stimulated by recent fabrication of 2D MoO2, we adopted ab initio molecular dynamics (AIMD) simulation and density functional theory (DFT) calculation to study the stability and electrochemic properties of MoO2 sheet...
January 5, 2017: Nanotechnology
https://www.readbyqxmd.com/read/28053156/targeted-clinical-control-of-trauma-patient-coagulation-through-a-thrombin-dynamics-model
#19
Amor A Menezes, Ryan F Vilardi, Adam P Arkin, Mitchell J Cohen
We present a methodology for personalizing the clinical treatment of severely injured patients with acute traumatic coagulopathy (ATC), an endogenous biological response of impaired coagulation that occurs early after trauma and shock and that is associated with increased bleeding, morbidity, and mortality. Despite biological characterization of ATC, it is not easily or rapidly diagnosed, not always captured by slow laboratory testing, and not accurately represented by coagulation models. This lack of knowledge, combined with the inherent time pressures of trauma treatment, forces surgeons to treat ATC patients according to empirical resuscitation protocols...
January 4, 2017: Science Translational Medicine
https://www.readbyqxmd.com/read/28048969/on-the-developmental-self-regulatory-dynamics-and-evolution-of-individuated-multicellular-organisms
#20
Felipe A Veloso
Changes in gene expression are thought to regulate the cell differentiation process intrinsically through complex epigenetic mechanisms. In fundamental terms, however, this assumed regulation refers only to the intricate propagation of changes in gene expression or else leads to non-explanatory regresses. The developmental self-regulatory dynamics and evolution of individuated multicellular organisms also lack a unified and falsifiable description. To fill this gap, I computationally analyzed publicly available high-throughput data of histone H3 post-translational modifications and mRNA abundance for different Homo sapiens, Mus musculus, and Drosophila melanogaster cell-type/developmental-period samples...
December 31, 2016: Journal of Theoretical Biology
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