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Bounded rationality

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https://www.readbyqxmd.com/read/28444039/the-health-regionalization-process-from-the-perspective-of-the-transation-cost-theory
#1
Leyla Gomes Sancho, Daniela Savi Geremia, Sulamis Dain, Fabiano Geremia, Cláudio José Silva Leão
This study analyzes the incidence of transaction costs in the regionalization process of health policies in the Brazilian federal system. In this work, regionalized health actions contracted and agreed between federal agencies have assumed a transactional nature. A conceptual theoretical essay of reflective nature was prepared with the purpose of questioning and proposing new approaches to improve the health regionalization process. The main considerations suggest that institutional management tools proposed by the standards and regulations of the Unified Health System have a low potential to reduce transaction costs, especially due to hardships in reconciling common goals among the entities, environment surrounded by uncertainty, asymmetries and incomplete information, bounded rationality and conflict of interest...
April 2017: Ciência & Saúde Coletiva
https://www.readbyqxmd.com/read/28437629/design-and-development-of-benzoxazole-derivatives-with-toll-like-receptor-9-antagonism
#2
Swarnali Roy, Ayan Mukherjee, Barnali Paul, Oindrila Rahaman, Shounak Roy, Gundaram Maithri, Bandaru Ramya, Sourav Pal, Dipyaman Ganguly, Arindam Talukdar
Toll-like receptor 9 (TLR9) is a major therapeutic target for numerous inflammatory disorders. Development of small molecule inhibitors for TLR9 remains largely empirical due to lack of structural understanding of potential TLR9 antagonism by small molecules and due to the unusual topology of the ligand binding surface of the receptor. To develop a structural model for rational design of small molecule TLR9 antagonists, an enhanced homology model of human TLR9 (hTLR9) was constructed. Binding mode analysis of a series of molecules having characteristic molecular geometry, flexibility and basicity was conducted based on crystal structure of the inhibitory DNA (iDNA) bound to horse and bovine TLR9...
April 5, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28436898/extended-polynomial-growth-transforms-for-design-and-training-of-generalized-support-vector-machines
#3
Ahana Gangopadhyay, Oindrila Chatterjee, Shantanu Chakrabartty
Growth transformations constitute a class of fixed-point multiplicative update algorithms that were originally proposed for optimizing polynomial and rational functions over a domain of probability measures. In this paper, we extend this framework to the domain of bounded real variables which can be applied towards optimizing the dual cost function of a generic support vector machine (SVM). The approach can, therefore, not only be used to train traditional soft-margin binary SVMs, one-class SVMs, and probabilistic SVMs but can also be used to design novel variants of SVMs with different types of convex and quasi-convex loss functions...
April 17, 2017: IEEE Transactions on Neural Networks and Learning Systems
https://www.readbyqxmd.com/read/28433015/probing-the-effects-of-surface-hydrophobicity-and-tether-orientation-on-antibody-antigen-binding
#4
Derek B Bush, Thomas A Knotts
Antibody microarrays have the potential to revolutionize molecular detection for many applications, but their current use is limited by poor reliability, and efforts to change this have not yielded fruitful results. One difficulty which limits the rational engineering of next-generation devices is that little is known, at the molecular level, about the antibody-antigen binding process near solid surfaces. Atomic-level structural information is scant because typical experimental techniques (X-ray crystallography and NMR) cannot be used to image proteins bound to surfaces...
April 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28416110/structural-basis-for-kinase-mediated-macrolide-antibiotic-resistance
#5
Desiree H Fong, David L Burk, Jonathan Blanchet, Amy Y Yan, Albert M Berghuis
The macrolides are a class of antibiotic, characterized by a large macrocyclic lactone ring that can be inactivated by macrolide phosphotransferase enzymes. We present structures for MPH(2')-I and MPH(2')-II in the apo state, and in complex with GTP analogs and six different macrolides. These represent the first structures from the two main classes of macrolide phosphotransferases. The structures show that the enzymes are related to the aminoglycoside phosphotransferases, but are distinguished from them by the presence of a large interdomain linker that contributes to an expanded antibiotic binding pocket...
April 1, 2017: Structure
https://www.readbyqxmd.com/read/28406014/sequence-modulated-interactions-between-single-multivalent-dna-conjugated-gold-nanoparticles
#6
Chunyan Qiao, Jia Wu, Zhenrong Huang, Xuan Cao, Jiayu Liu, Bin Xiong, Yan He, Edward S Yeung
DNA-conjugated gold nanoparticle (AuNP) is an attractive building block to construct elegant plasmonic nanomaterials by self-assembly but the complicated interaction between multivalent nanoconjugates governing the assembly process and the properties of assembled structures remains poorly understood. Herein, with an in-situ kinetic single-particle imaging method, we report the dy-namic interaction between single multivalent DNA-conjugated AuNPs quantitatively depends on the nucleic acid sequence in nano-conjugates...
April 13, 2017: Analytical Chemistry
https://www.readbyqxmd.com/read/28401430/bilateral-effects-of-excipients-on-protein-stability-preferential-interaction-type-of-excipient-and-surface-aromatic-hydrophobicity-of-protein
#7
Lili Wen, Xianxian Zheng, Xinyue Wang, Hairong Lan, Zongning Yin
PURPOSE: Understanding the mechanism of protein-excipient interaction and illuminating the influencing factors on protein stability are key steps in the rational design of protein formulations. The objective of this study was to assess effects of preferential interaction type of excipient and surface aromatic hydrophobicity of protein on protein solution stability. METHODS: The preferential interaction between excipient and aromatic hydrophobic area of protein was investigated by solubility and fluorescence studies of amino acid derivatives in excipient solutions...
April 11, 2017: Pharmaceutical Research
https://www.readbyqxmd.com/read/28382703/rationally-designed-ligand-independent-peptide-inhibitors-of-trem-1-ameliorate-collagen-induced-arthritis
#8
Zu T Shen, Alexander B Sigalov
Triggering receptor expressed on myeloid cells 1 (TREM-1) is critically involved in the pathogenesis of rheumatoid arthritis (RA). In contrast to cytokine blockers, therapeutic blockade of TREM-1 can blunt excessive inflammation while preserving the capacity for microbial control. However, the nature of the TREM-1 ligand(s) and mechanisms of TREM-1 signalling are still not yet well understood, impeding the development of clinically relevant inhibitors of TREM-1. The aim of this study was to evaluate the anti-arthritic activity of a novel, ligand-independent TREM-1 inhibitory nonapeptide GF9 that was rationally designed using the signalling chain homo oligomerization (SCHOOL) model of cell signalling...
April 6, 2017: Journal of Cellular and Molecular Medicine
https://www.readbyqxmd.com/read/28374590/binding-site-characterization-of-am1336-a-novel-covalent-inverse-agonist-at-human-cannabinoid-2-receptor-using-mass-spectrometric-analysis
#9
Srikrishnan Mallipeddi, Simion Kreimer, Nikolai Zvonok, V Kiran Vemuri, Barry L Karger, Alexander R Ivanov, Alexandros Makriyannis
Cannabinoid 2 receptor (CB2R), a Class A G-protein coupled receptor (GPCR), is a promising drug target in a wide array of pathological conditions. Rational drug design has been hindered due to our poor understanding of the structural features involved in ligand binding. Binding of a high-affinity biarylpyrazole inverse agonist AM1336 to a library of the human CB2 receptor (hCB2R) cysteine-substituted mutants provided indirect evidence that two cysteines in transmembrane helix-7 (H7) were critical for the covalent attachment...
April 4, 2017: Journal of Proteome Research
https://www.readbyqxmd.com/read/28363522/reversal-of-multidrug-resistance-by-marsdenia-tenacissima-and-its-main-active-ingredients-polyoxypregnanes
#10
Kenneth K W To, Xu Wu, Chun Yin, Stella Chai, Sheng Yao, Onat Kadioglu, Thomas Efferth, Yang Ye, Ge Lin
ETHNOPHARMACOLOGICAL RELEVANCE: Multidrug resistance (MDR) of cancer is often associated with the overexpression of ATP-binding cassette (ABC) transporters, such as P-glycoprotein (P-gp), multidrug resistance-associated protein-1 (MRP-1) and breast cancer resistance protein (BCRP or ABCG2), in cancer cells, which facilitates the active efflux of a wide variety of chemotherapeutic drugs out of the cells. Marsdenia tenacissima is a traditional Chinese medicinal herb that has long been clinically used for treatment of cancers, particularly in combinational use with anticancer drugs...
May 5, 2017: Journal of Ethnopharmacology
https://www.readbyqxmd.com/read/28357511/structural-basis-of-zika-virus-methyltransferase-inhibition-by-sinefungin
#11
Kamil Hercik, Jiri Brynda, Radim Nencka, Evzen Boura
Zika virus is considered a major global threat to human kind. Here, we present a crystal structure of one of its essential enzymes, the methyltransferase, with the inhibitor sinefungin. This structure, together with previously solved structures with bound substrates, will provide the information needed for rational inhibitor design. Based on the structural data we suggest the modification of the adenine moiety of sinefungin to increase selectivity and to covalently link it to a GTP analogue, to increase the affinity of the synthesized compounds...
March 29, 2017: Archives of Virology
https://www.readbyqxmd.com/read/28342136/molecular-basis-of-p450-oletje-an-investigation-of-substrate-binding-mechanism-and-major-pathways
#12
Juan Du, Lin Liu, Li Zhong Guo, Xiao Jun Yao, Jian Ming Yang
Cytochrome P450 OleTJE has attracted much attention for its ability to catalyze the decarboxylation of long chain fatty acids to generate alkenes, which are not only biofuel molecule, but also can be used broadly for making lubricants, polymers and detergents. In this study, the molecular basis of the binding mechanism of P450 OleTJE for arachidic acid, myristic acid, and caprylic acid was investigated by utilizing conventional molecular dynamics simulation and binding free energy calculations. Moreover, random acceleration molecular dynamics (RAMD) simulations were performed to uncover the most probable access/egress channels for different fatty acids...
March 25, 2017: Journal of Computer-aided Molecular Design
https://www.readbyqxmd.com/read/28337921/resonant-coupling-between-molecular-vibrations-and-localized-surface-plasmon-resonance-of-faceted-metal-oxide-nanocrystals
#13
Ankit Agrawal, Ajay Singh, Sadegh Yazdi, Amita Singh, Gary K Ong, Karen Bustillo, Robert W Johns, Emilie Ringe, Delia J Milliron
Doped metal oxides are plasmonic materials that boast both synthetic and postsynthetic spectral tunability. They have already enabled promising smart window and optoelectronic technologies and have been proposed for use in surface enhanced infrared absorption spectroscopy (SEIRA) and sensing applications. Herein, we report the first step toward realization of the former utilizing cubic F and Sn codoped In2O3 nanocrystals (NCs) to couple to the C-H vibration of surface-bound oleate ligands. Electron energy loss spectroscopy is used to map the strong near-field enhancement around these NCs that enables localized surface plasmon resonance (LSPR) coupling between adjacent nanocrystals and LSPR-molecular vibration coupling...
March 24, 2017: Nano Letters
https://www.readbyqxmd.com/read/28337214/crystal-structure-of-the-chloroplastic-oxoene-reductase-ceqorh-from-arabidopsis-thaliana
#14
Sarah Mas Y Mas, Gilles Curien, Cécile Giustini, Norbert Rolland, Jean-Luc Ferrer, David Cobessi
Enzymatic and non-enzymatic peroxidation of polyunsaturated fatty acids give rise to accumulation of aldehydes, ketones, and α,β-unsaturated carbonyls of various lengths, known as oxylipins. Oxylipins with α,β-unsaturated carbonyls are reactive electrophile species and are toxic. Cells have evolved several mechanisms to scavenge reactive electrophile oxylipins and decrease their reactivity such as by coupling with glutathione, or by reduction using NAD(P)H-dependent reductases and dehydrogenases of various substrate specificities...
2017: Frontiers in Plant Science
https://www.readbyqxmd.com/read/28336347/solution-conformations-of-a-linked-construct-of-the-zika-virus-ns2b-ns3-protease
#15
Mithun C Mahawaththa, Benjamin J G Pearce, Monika Szabo, Bim Graham, Christian D Klein, Christoph Nitsche, Gottfried Otting
The Zika virus presents a serious risk for global health. Crystal structures of different constructs of the Zika virus NS2B-NS3 protease (NS2B-NS3pro) have been determined with the aim to provide a basis for rational drug discovery. In these structures, the C-terminal β-hairpin of NS2B, NS2Bc, was observed to be either disordered (open conformation) or bound to NS3pro complementing the substrate binding site (closed conformation). Enzymatically active constructs of flaviviral NS2B-NS3 proteases commonly used for inhibitor testing contain a covalent peptide linker between NS2B and NS3pro...
June 2017: Antiviral Research
https://www.readbyqxmd.com/read/28327216/the-expressive-rationality-of-inaccurate-perceptions
#16
Dan M Kahan
This commentary uses the dynamic of identity-protective cognition to pose a friendly challenge to Jussim (2012). Like other forms of information processing, this one is too readily characterized as a bias. It is no mistake, however, to view identity-protective cognition as generating inaccurate perceptions. The "bounded rationality" paradigm incorrectly equates rationality with forming accurate beliefs. But so does Jussim's critique.
January 2017: Behavioral and Brain Sciences
https://www.readbyqxmd.com/read/28326779/illuminating-photochemistry-of-an-excitation-ratiometric-fluorescent-protein-calcium-biosensor
#17
Longteng Tang, Yanli Wang, Weimin Liu, Yongxin Zhao, Robert E Campbell, Chong Fang
Fluorescent protein (FP)-based biosensors have become an important and promising tool to track metal ion movement inside living systems. Their working principles after light irradiation, however, remain elusive. To facilitate the rational design of biosensors, we dissect the fluorescence modulation mechanism of a newly developed excitation ratiometric green FP-based Ca(2+) biosensor, GEX-GECO1, using femtosecond stimulated Raman spectroscopy (FSRS) in the electronic excited state. Upon 400 nm photoexcitation, characteristic vibrational marker bands at ∼1180 and 1300 cm(-1) show concomitant decay and rise dynamics, probing the progression of an ultrafast excited state proton transfer (ESPT) reaction...
March 30, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28319400/playing-with-emulsion-formulation-to-control-the-perforation-of-a-freely-expanding-liquid-sheet
#18
Clara Vernay, Laurence Ramos, Alois Würger, Christian Ligoure
A single-drop experiment based on the collision of one drop of liquid on a small solid target is used to produce liquid sheets that are visualized with a fast camera. Upon impact, the drop flattens into a sheet that is bounded by a thicker rim and radially expanding in air. Emulsion-based liquid sheets are destabilized through the nucleation of holes that perforate the sheet during its expansion. The holes grow until they merge together and form a web of ligaments, which are then destabilized into drops. We propose the perforation mechanism as a sequence of two necessary steps...
March 27, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28290497/structural-basis-of-eco1-mediated-cohesin-acetylation
#19
William C H Chao, Benjamin O Wade, Céline Bouchoux, Andrew W Jones, Andrew G Purkiss, Stefania Federico, Nicola O'Reilly, Ambrosius P Snijders, Frank Uhlmann, Martin R Singleton
Sister-chromatid cohesion is established by Eco1-mediated acetylation on two conserved tandem lysines in the cohesin Smc3 subunit. However, the molecular basis of Eco1 substrate recognition and acetylation in cohesion is not fully understood. Here, we discover and rationalize the substrate specificity of Eco1 using mass spectrometry coupled with in-vitro acetylation assays and crystallography. Our structures of the X. laevis Eco2 (xEco2) bound to its primary and secondary Smc3 substrates demonstrate the plasticity of the substrate-binding site, which confers substrate specificity by concerted conformational changes of the central β hairpin and the C-terminal extension...
March 14, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28288216/rovibrational-spectroscopic-constants-of-the-interaction-between-ammonia-and-metallo-phthalocyanines-a-theoretical-protocol-for-ammonia-sensor-design
#20
Alan R Baggio, Daniel F S Machado, Valter H Carvalho-Silva, Leonardo G Paterno, Heibbe Cristhian B de Oliveira
In the present contribution, we develop an adapted theoretical approach based on DFT calculations (B3LYP functional) and solution of the nuclear Schrödinger equation by using the Discrete Variable Representation method to model the interaction of ammonia with metallo-phthalocyanines (MPcs, where M = Fe(2+), Co(2+), Ni(2+), Cu(2+) or Zn(2+)). This approach is intended to be a general protocol for the rational design of chemical sensors. The as-obtained binding energy curves, obtained from ab initio points, permitted us to calculate rovibrational energies and spectroscopic constants, as well as to establish the relative population of rovibrational states in different types of MPc-NH3 thermodynamic systems...
March 13, 2017: Physical Chemistry Chemical Physics: PCCP
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