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Complexity theory

Hongchao Yang, Jingjuan Li, Lin Cui, Yanqing Ren, Liying Niu, Xinguo Wang, Yun Huang, Lijian Cui
The influences of caffeine, lysozyme and the joint application of them on the hepatoma cell line HepG2 proliferation inhibition and cell apoptosis were observed by 3-(4, 5-dimethyl-2-thiazyl)-2, 5-diphenyl-2H-tetrazolium bromide assay and Hoechst 33342, which showed the proliferation inhibition rate of the joint application on HepG2 cells was 47.21%, significantly higher than caffeine or lysozyme, and the joint application promoted the apoptosis of HepG2 cells obviously. Van't Hoff classical thermodynamics formula, the Föster theory of non-radiation energy transfer and fluorescence phase diagram were used to manifest that the process of lysozyme binding to caffeine followed a two-state model, which was spontaneous at low temperature driven by enthalpy change, and the predominant intermolecular force was hydrogen bonding or Van der Waals force to stabilize caffeine-lysozyme complex with the distance 5...
December 6, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Vanessa Gstrein
Within drug policy scholarship there is a growing body of literature applying ideational and social constructionist approaches to address the complexity of drug policy making and the apparent failure of the evidence-based policy paradigm to free the process from controversy and contestation. Ideational approaches are concerned with the roles played by ideas and beliefs in policy making, while social construction explores the way policy problems are constructed, and agendas are set and delineated by dominant frames and narratives...
December 8, 2017: International Journal on Drug Policy
Thomas J Van Hoof, Thomas P Meehan
Continuing education (CE) that strives to improve patient care in a complex health care system requires a different paradigm than CE that seeks to improve clinician knowledge and competence in an educational setting. A new paradigm for CE is necessary in order to change clinician behavior and to improve patient outcomes in an increasingly patient-centered, quality-oriented care context. The authors assert that a new paradigm should focus attention on an expanded and prioritized list of educational outcomes, starting with those that directly affect patients...
October 2017: Journal of Continuing Education in the Health Professions
Camilla Abbehausen, Raphael Enoque Ferraz de Paiva, Ragnar Bjornsson, Saulo Quintana Gomes, Zhifeng Du, Pedro Paulo Corbi, Frederico Alves Lima, Nicholas Farrell
A combination of two elements' (Au, Zn) X-ray absorption spectroscopy (XAS) and time-dependent density functional theory (TD-DFT) allowed the elucidation of differential substitution pathways of Au(I) and Au(III) compounds reacting with biologically relevant zinc fingers (ZnFs). Gold L3-edge XAS probed the interaction of gold and the C-terminal Cys2HisCys finger of the HIV-1 nucleocapsid protein NCp7, and the Cys2His2 human transcription factor Sp1. The use of model compounds helped assign oxidation states and the identity of the gold-bound ligands...
December 11, 2017: Inorganic Chemistry
Daniel Plaul, Michael Böhme, Serghei Ostrovsky, Zbigniew Tomkowicz, Helmar Görls, Wolfgang Haase, Winfried Plass
The new tritopic triaminoguanidine-based ligand 1,2,3-tris[(pyridine-2-ylmethylidene)amino]guanidine (H2pytag) was synthesized. The reaction of a mixture of cobalt(II) chloride and cobalt(II) perchlorate with the ligand H2pytag in pyridine solution leads to the formation of the trinuclear cobalt(II) complex [Co3(pytag)(py)6Cl3]ClO4. Three octahedrally coordinated high-spin cobalt(II) ions are linked through the bridging triaminoguanidine backbone of the ligand leading to an almost equilateral triangular arrangement...
December 11, 2017: Inorganic Chemistry
Dongyue Liang, Jiewei Hong, Dong Fang, Joseph W Bennett, Sara E Mason, Robert J Hamers, Qiang Cui
We describe a strategy of integrating quantum mechanical (QM), hybrid quantum mechanical/molecular mechanical (QM/MM) and MM simulations to analyze the physical properties of a solid/water interface. This protocol involves using a correlated ab initio (CCSD(T)) method to first calibrate Density Functional Theory (DFT) as the QM approach, which is then used in QM/MM simulations to compute relevant free energy quantities at the solid/water interface using a mean-field approximation of Yang et al. that decouples QM and MM thermal fluctuations; gas-phase QM/MM and periodic DFT calculations are used to determine the proper QM size in the QM/MM simulations...
December 11, 2017: Physical Chemistry Chemical Physics: PCCP
J Qiu, B Song, X Li, A F Cozzolino
The solution and gas phase halide binding to a bis-antimony(iii) anion receptor was studied. This new class of anion receptors utilizes the strong Sb-centered secondary bonding interactions (SBIs) that are formed opposite to the polar Sb-O primary bond. 1H NMR titration data were fitted statistically to binding models and solution-phase binding energetics were extracted, while the formation of anion-to-receptor complexes was observed using ESI-MS. Density functional theory calculations suggest that their affinity towards binding halide anions is mitigated by the strong explicit solvation effect in DMSO, which gives insights into future designs that circumvent direct solvent binding and are anticipated to yield tighter and perhaps more selectivity in anion binding...
December 11, 2017: Physical Chemistry Chemical Physics: PCCP
Arpita Varadwaj, Pradeep R Varadwaj, Koichi Yamashita
Coulomb's law states that like charges repel, and unlike charges attract. However, it has recently been theoretically revealed that two similarly charged conducting spheres will almost always attract each other when both are in close proximity. Using multiscale first principles calculations, we illustrate practical examples of several intermolecular complexes that are formed by the consequences of attraction between positive atomic sites of similar or dissimilar electrostatic surface potential on interacting molecules...
December 11, 2017: Journal of Computational Chemistry
Dorcas M Kamuya, Catherine S Molyneux, Sally Theobald
There is a growing literature documenting the complex realities of consent processes in the field, and the negotiations and ethical dilemmas involved. Much has also been written about how gender and power shape household decision-making processes. However, these bodies of literature have rarely been brought together to inform research theory and practice in low-income settings. In this paper, qualitative research (observation, focus group discussions and interviews) were used alongside large clinical community-based studies conducted on the Kenyan Coast to explore how gender and power relations within households and communities and between fieldworkers and communities shape consent processes and interactions...
2017: BMJ Global Health
Linda D Cameron, Barbara Bowles Biesecker, Ellen Peters, Jennifer M Taber, William M P Klein
Advances in theory and research on self-regulation and decision-making processes have yielded important insights into how cognitive, emotional, and social processes shape risk perceptions and risk-related decisions. We examine how self-regulation theory can be applied to inform our understanding of decision-making processes within the context of genomic testing, a clinical arena in which individuals face complex risk information and potentially life-altering decisions. After presenting key principles of self-regulation, we present a genomic testing case example to illustrate how principles related to risk representations, approach and avoidance motivations, emotion regulation, defensive responses, temporal construals, and capacities such as numeric abilities can shape decisions and psychological responses during the genomic testing process...
May 2017: Social and Personality Psychology Compass
Kristjan Greenewald, Ambuj Tewari, Predrag Klasnja, Susan Murphy
Contextual bandits have become popular as they offer a middle ground between very simple approaches based on multi-armed bandits and very complex approaches using the full power of reinforcement learning. They have demonstrated success in web applications and have a rich body of associated theoretical guarantees. Linear models are well understood theoretically and preferred by practitioners because they are not only easily interpretable but also simple to implement and debug. Furthermore, if the linear model is true, we get very strong performance guarantees...
December 2017: Advances in Neural Information Processing Systems
Thierry Gagné, Gerry Veenstra
A growing body of research from the United States informed by intersectionality theory indicates that racial identity, gender, and income are often entwined with one another as determinants of health in unexpectedly complex ways. Research of this kind from Canada is scarce, however. Using data pooled from ten cycles (2001-2013) of the Canadian Community Health Survey, we regressed hypertension (HT) and diabetes (DM) on income in subsamples of Black women (n = 3,506), White women (n = 336,341), Black men (n = 2,806) and White men (n = 271,260)...
2017: Ethnicity & Disease
Saskia Haegens, Elana Zion Golumbic
Here we review the role of brain oscillations in sensory processing. We examine the idea that neural entrainment of intrinsic oscillations underlies the processing of rhythmic stimuli in the context of simple isochronous rhythms as well as in music and speech. This has been a topic of growing interest over recent years; however, many issues remain highly controversial: how do fluctuations of intrinsic neural oscillations-both spontaneous and entrained to external stimuli-affect perception, and does this occur automatically or can it be actively controlled by top-down factors? Some of the controversy in the literature stems from confounding use of terminology...
December 6, 2017: Neuroscience and Biobehavioral Reviews
Lisette H J Kikkert, Nicolas Vuillerme, Jos P van Campen, Bregje A Appels, Tibor Hortobágyi, Claudine J C Lamoth
BACKGROUND: Walking ability recently emerged as a sub-clinical marker of cognitive decline. Hence, the relationship between baseline gait and future cognitive decline was examined in geriatric patients. Because a "loss of complexity" (LOC) is a key phenomenon of the aging process that exhibits in multiple systems, we propose the idea that age- and cognition-related LOC may also become manifested in gait function. The LOC theory suggests that even healthy aging is associated with a (neuro)physiological breakdown of system elements that causes a decline in variability and an overall LOC...
December 10, 2017: International Psychogeriatrics
Johannes Euler, Sonja Heldt
The European Union Water Framework Directive (EU WFD, 2000) calls for active inclusion of the public in the governance of waterbodies to enhance the effectiveness and legitimacy of water management schemes across the EU. As complex socio-ecological systems, river basins in western Europe could benefit from further support for inclusive management schemes. This paper makes use of case studies from Germany, England and Spain to explore the potential opportunities and challenges of different participatory management approaches...
December 6, 2017: Science of the Total Environment
Amy Nimegeer, Hilary Thomson, Louise Foley, Shona Hilton, Fiona Crawford, David Ogilvie
The construction of new urban roads may cause severance, or the separation of residents from local amenities or social networks. Using qualitative data from a natural experimental study, we examined severance related to a new section of urban motorway constructed through largely deprived residential neighbourhoods in Glasgow, Scotland. Semi-structured and photo-elicitation interviews were used to better understand severance and connectivity related to the new motorway, and specifically implications for individual and community-level health and well-being through active travel and social connections...
November 29, 2017: Social Science & Medicine
Andrea Waldecker, Alice Malpass, Anna King, Matthew J Ridd
BACKGROUND: Long-term conditions (LTCs) in children require a high level of self-management. Written action plans (WAPs) have been advocated to guide decision-making and support self-management but there is uncertainty about how WAPs "work" and what aspects are important for successful implementation. OBJECTIVE: To review and synthesize existing qualitative evidence about the design and use of WAPs across childhood LTCs. METHOD: We undertook a systematic search of the literature (Medline, EMBASE, CiNAHL, PsycInfo, Web of science) from inception to May 2015; critically appraised included studies; and synthesized the findings, drawing on normalisation process theory...
December 9, 2017: Health Expectations: An International Journal of Public Participation in Health Care and Health Policy
Derek D Rucker, Adam D Galinsky
This article offers a primer on social power and social class with respect to their theoretical importance, conceptual distinction, and empirical relationship. We introduce and define the constructs of social power, social class, and one's psychological sense of power. We next explore the complex relationship between social power and social class. Because social class can produce a sense of power within an individual, studies on social power can inform theory and research on social class. We conclude with a discussion of the current challenges and future opportunities for the study of social power and social class...
December 2017: Current Opinion in Psychology
R Vangara, F van Swol, D N Petsev
Electric double layers are complex systems that involve a wide variety of interactions between the different components of the electrolyte solutions and with the charged interface. While the role of all Coulombic types of interactions is clear, that of the non-Coulombic forces is less obvious. The focus in the present study is on the effect of bulk solvation interactions on the properties of the electric double layer. The analysis is based on classical density functional theory. This approach allows us to account for the correlations between all charged (ionic) and uncharged (solvent) species in the solution...
December 7, 2017: Journal of Chemical Physics
Michael P Ziemkiewicz, Christian Pluetzer, Jérôme Loreau, Ad van der Avoird, David J Nesbitt
Vibrationally state selective overtone spectroscopy and state- and nuclear spin-dependent predissociation dynamics of weakly bound ortho- and para-Ne-H2O complexes (D0(ortho) = 34.66 cm-1 and D0(para) = 31.67 cm-1) are reported, based on near-infrared excitation of van der Waals cluster bands correlating with vOH = 2 ← 0 overtone transitions (|02-〉 and |02+〉) out of the ortho (101) and para (000) internal rotor states of the H2O moiety. Quantum theoretical calculations for nuclear motion on a high level potential energy surface [CCSD(T)/VnZf12 (n = 3, 4)], corrected for basis set superposition error and extrapolated to the complete basis set (CBS) limit, are employed to successfully predict and assign Π-Σ, Σ-Σ, and Σ-Π infrared bands in the spectra, where Σ or Π represent approximate projections of the body-fixed H2O angular momentum along the Ne-H2O internuclear axis...
December 7, 2017: Journal of Chemical Physics
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