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Complexity theory

Paola G Ferrario, Inke R König
Genome-wide association studies are moving to genome-wide interaction studies, as the genetic background of many diseases appears to be more complex than previously supposed. Thus, many statistical approaches have been proposed to detect gene-gene (GxG) interactions, among them numerous information theory-based methods, inspired by the concept of entropy. These are suggested as particularly powerful and, because of their nonlinearity, as better able to capture nonlinear relationships between genetic variants and/or variables...
October 21, 2016: Briefings in Bioinformatics
T Lavender, S Wakasiaka, L McGowan, M Moraa, J Omari, W Khisa
AIM: this study aimed to gain understanding of the views of community members in relation to obstetric fistula. DESIGN AND METHOD: a qualitative, grounded theory approach was adopted. Data were collected using in-depth interviews with 45 community members. The constant comparison method enabled generation of codes and subsequent conceptualisations, from the data. SETTING: participants were from communities served by two hospitals in Kenya; Kisii and Kenyatta...
October 4, 2016: Midwifery
Amr A A Attia, Daniela Cioloboc, Alexandru Lupan, Radu Silaghi-Dumitrescu
The putative initial adduct of ferrous superoxide reductase (SOR) with superoxide has been alternatively formulated as ferric-peroxo or ferrous-superoxo. The ~600-nm UV-vis absorption band proposed to be assigned to this adduct (either as sole intermediate in the SOR catalytic cycle, or as one of the two intermediates) has recently been interpreted as due to a ligand-to-metal charge transfer, involving thiolate and superoxide in a ferrous complex, contrary to an alternative assignment as a predominantly cysteine thiolate-to-ferric charge transfer in a ferric-peroxo electromer...
September 30, 2016: Journal of Inorganic Biochemistry
Guangquan Lu, Ying Xiong, Chuan Ding, Yunpeng Wang
The schedule of urban road network recovery caused by rainstorms, snow, and other bad weather conditions, traffic incidents, and other daily events is essential. However, limited studies have been conducted to investigate this problem. We fill this research gap by proposing an optimal schedule for urban road network repair with limited repair resources based on the greedy algorithm. Critical links will be given priority in repair according to the basic concept of the greedy algorithm. In this study, the link whose restoration produces the ratio of the system-wide travel time of the current network to the worst network is the minimum...
2016: PloS One
Luca Santini, Santiago Saura, Carlo Rondinini
One of the biggest challenges in large-scale conservation is quantifying connectivity at broad geographic scales and for a large set of species. Because connectivity analyses can be computationally intensive, and the planning process quite complex when multiple taxa are involved, assessing connectivity at large spatial extents for many species turns to be often intractable. Such limitation results in that conducted assessments are often partial by focusing on a few key species only, or are generic by considering a range of dispersal distances and a fixed set of areas to connect that are not directly linked to the actual spatial distribution or mobility of particular species...
2016: PloS One
Rocío Donamaría, M Concepción Gimeno, Vito Lippolis, José M López-de-Luzuriaga, Miguel Monge, M Elena Olmos
In this paper the reaction products of the basic gold(I) species [Au(C6Cl5)2](-) against the acid salt Ag(OClO3) in the presence of the S-donor macrocyclic ligand 1,4,7-trithiacyclononane ([9]aneS3) are studied in different solvents. Two different isomers of stoichiometry [{Au(C6Cl5)2}Ag([9]aneS3)]2 were isolated depending on the solvent used, dichloromethane or tetrahydrofuran, which show different luminescence in the solid state. X-ray diffraction studies of these compounds reveals that both show the same heteropolynuclear Ag···Au···Au···Ag system but with different Au···Au interaction distances and different relative positions of the cationic fragment [Ag([9]aneS3)](+) in the structure with respect the bimetallic Au···Au core...
October 21, 2016: Inorganic Chemistry
Giorgio Lanzani, Ari P Seitsonen, Marcella Iannuzzi, Kari Laasonen, Simo Olavi Pehkonen
The chemistry of aluminium or oxo-aluminium in water is still relatively unknown, although it is the basis for many chemical and industrial processes, including floc- culation in water treatment plants. Trimeric species have a predominant role in the formation of the Keggin cations, which are the basic building block of aluminium- based chemicals. Despite this, the details of the structural evolution of these small solvated clusters and how this is related to the processes leading to the formation of larger aggregates is still an open issue...
October 21, 2016: Journal of Physical Chemistry. B
Michael Thomas Ruggiero, J Axel Zeitler
Anharmonicity has been shown to be an important piece of the fundamental framework that dictates numerous observable phenomena. In particular, anharmonicity is the driving force of vibrational relaxation processes, mechanisms that are integral to the proper function of numerous chemical processes. However, elucidating its origins has proven difficult due to experimental and theoretical challenges, specifically related to separating the anharmonic contributions from other unrelated effects. While no one technique is particularly suited for providing a complete picture of anharmonicity, by combining multiple complementary methods such a characterisation can be made...
October 21, 2016: Journal of Physical Chemistry. B
Erfan Dashtimoghadam, Ghasem Bahlakeh, Hamed Salimi-Kenari, Mohammad Mahdi Hasani-Sadrabadi, Hamid Mirzadeh, Bo Nyström
The temperature-induced gelation of chitosan/glycerophosphate (Chs/GP) systems through physical interactions has shown great potential for various biomedical applications. In the present work, hydroxyethyl cellulose (HEC) was added to the thermosensitive Chs/GP solution to improve the mechanical strength and gel properties of the incipient Chs/HEC/GP gel in comparison with the Chs/GP hydrogel at body temperature. The physical features of the macromolecular complexes formed by the synergistic interaction between chitosan and hydroxyethyl cellulose in the presence of β-glycerophosphate disodium salt solution have been studied essentially from a rheological point of view...
October 21, 2016: Biomacromolecules
Mahdiyar Shahbazi, Rammile Ettelaie, Ghadir Rajabzadeh
This article presents the complementary data regarding compatibilization of chitosan/κ-carrageenan polyelectrolyte complex for synthesizing of a soft film using ascorbic acid. It includes the thermal-theory for estimating the degradation of κ-carrageenan, as reflected in alteration of the structural properties of the blend. The data has been provided to demonstrate that the blend solution based on chitosan, a polycation, and κ-carrageenan, a polyanion polymer, produces an incompatible polyelectrolyte composite, susceptible to coaservative phase separation...
December 2016: Data in Brief
Hye-Young Jung, Sangseob Leem, Sungyoung Lee, Taesung Park
BACKGROUND: Gene-gene interaction (GGI) is one of the most popular approaches for finding the missing heritability of common complex traits in genetic association studies. The multifactor dimensionality reduction (MDR) method has been widely studied for detecting GGIs. In order to identify the best interaction model associated with disease susceptibility, MDR compares all possible genotype combinations in terms of their predictability of disease status from a simple binary high(H) and low(L) risk classification...
September 29, 2016: Computational Biology and Chemistry
Urszula K Komarnicka, Radosław Starosta, Agnieszka Kyzioł, Michał Płotek, Małgorzata Puchalska, Małgorzata Jeżowska-Bojczuk
In this paper we present lomefloxacin's (HLm, 2nd generation fluoroquinolone antibiotic agent) organic and inorganic derivatives: aminomethyl(diphenyl)phosphine (PLm), its oxide as well as new copper(I) iodide or copper(I) thiocyanate complexes with PLm and 2,9-dimethyl-1,10-phenanthroline (dmp) or 2,2'-biquinoline (bq) as the auxiliary ligands. The synthesized compounds were fully characterised by NMR, UV-Vis and luminescence spectroscopies. Selected structures were analysed by theoretical DFT (density functional theory) methods...
September 30, 2016: Journal of Inorganic Biochemistry
Stephanie C Goodhew, Mark Edwards
When the human brain is confronted with complex and dynamic visual scenes, two pivotal processes are at play: visual attention (the process of selecting certain aspects of the scene for privileged processing) and object individuation (determining what information belongs to a continuing object over time versus what represents two or more distinct objects). Here we examined whether these processes are independent or whether they interact. Object-substitution masking (OSM) has been used as a tool to examine such questions, however, there is controversy surrounding whether OSM reflects object individuation versus substitution processes...
October 17, 2016: Cognition
Sebastian Sippel, Holger Lange, Miguel D Mahecha, Michael Hauhs, Paul Bodesheim, Thomas Kaminski, Fabian Gans, Osvaldo A Rosso
Data analysis and model-data comparisons in the environmental sciences require diagnostic measures that quantify time series dynamics and structure, and are robust to noise in observational data. This paper investigates the temporal dynamics of environmental time series using measures quantifying their information content and complexity. The measures are used to classify natural processes on one hand, and to compare models with observations on the other. The present analysis focuses on the global carbon cycle as an area of research in which model-data integration and comparisons are key to improving our understanding of natural phenomena...
2016: PloS One
Ling Xue, Nick Holford, Xiao-Liang Ding, Zhen-Ya Shen, Chen-Rong Huang, Hua Zhang, Jing-Jing Zhang, Zhe-Ning Guo, Cheng Xie, Ling Zhou, Zhi-Yao Chen, Lin-Sheng Liu, Li-Yan Miao
AIMS: The aims of this study are to apply a theory based mechanistic model to describe the pharmacokinetics (PK) and pharmacodynamics (PD) of S- and R-warfarin. METHODS: Clinical data were obtained from 264 patients. Total concentrations for S- and R-warfarin were measured by ultra-high performance liquid tandem mass spectrometry. Genotypes were measured using pyrosequencing. A sequential population pharmacokinetic parameter with data method was used to describe the international normalized ratio (INR) time course...
October 20, 2016: British Journal of Clinical Pharmacology
Andrei V Nikitin, Michael Rey, Alena Alexandrovna Rodina, Balasubramoniam Murali Krishna, Vladimir G Tyuterev
Nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) of the germane molecule are constructed using extended ab initio CCSD(T) calculations at 19882 points. PES analytical representation is determined as an expansion in non-linear symmetry adapted products of orthogonal and internal coordinates involving 340 parameters up to 8th order. Minor empirical refinement of the equilibrium geometry and of four quadratic parameters of the PES computed at the CCSD(T) / aug-cc-pVQZ-DK level of the theory yielded the accuracy below 1 cm-1 for all experimentally known vibrational band centers of five stable isotopologues of 70GeH4, 72GeH4, 73GeH4, 74GeH4 and 76GeH4 up to 8300 cm-1...
October 20, 2016: Journal of Physical Chemistry. A
Hui-Hsu Gavin Tsai, Jia-Cheng Hu, Chun-Jui Tan, Yung-Ching Sheng, Chih-Chiang Chiu
The loading of dye sensitizers on a semiconductor is crucial for determining the light harvesting efficiency of dye-sensitizer solar cells (DSSCs). The interfacial properties of dyes adsorbed on TiO2 film such as adsorption configurations and adsorption energy can influence the total amount of dye sensitizers that loads and the stability of a DSSC device. Therefore, it is important to characterize the adsorption properties of dye sensitizers on TiO2 film atomically and electronically to ensure rational structure-based dye design for high-performance DSSCs...
October 20, 2016: Journal of Physical Chemistry. A
Rahul Shukla, Deepak Chopra
In this article, the existence of NO noncovalent interactions was explored in per-halo substituted ammonia-water complexes. Optimized geometry at the MP2/aug-cc-pVTZ level shows that the NO distance in all complexes is less than the sum of the vdW radii of N and O. The strength of these contacts was directly dependent on the extent of chlorine substitution on N or O atoms. Also, the level of theory and the basis set employed for the binding energy calculations have a direct effect on the strength of the NO contacts...
October 20, 2016: Physical Chemistry Chemical Physics: PCCP
Ana María Hernández-Hernández, Dolores Viga-de Alva, Rodrigo Huerta-Quintanilla, Efrain Canto-Lugo, Hugo Laviada-Molina, Fernanda Molina-Segui
We use complex network theory to study the differences between the friendship concepts in elementary school and university students. Four friendship networks were identified from surveys. Three of these networks are from elementary schools; two are located in the rural area of Yucatán and the other is in the urban area of Mérida, Yucatán. We analyzed the structure and the communities of these friendship networks and found significant differences among those at the elementary schools compared with those at the university...
2016: PloS One
Elisabetta Alberico, Alastair J J Lennox, Lydia K Vogt, Haijun Jiao, Wolfgang Baumann, Hans-Joachim Drexler, Martin Nielsen, Anke Spannenberg, Marek P Checinski, Henrik Junge, Matthias Beller
Ruthenium PNP complex 1a (RuH(CO)Cl(HN(C2H4Pi-Pr2)2)) represents a state-of-the-art catalyst for low-temperature (<100 °C) aqueous methanol dehydrogenation to H2 and CO2. Herein, we describe an investigation that combines experiment, spectroscopy and theory to provide a mechanistic rationale for this process. During catalysis, the presence of two anionic resting states was revealed, Ru-dihydride (3-) and Ru-monohydride (4-) that are deprotonated at nitrogen in the pincer ligand backbone. DFT calculations showed that O- and CH- coordination modes of methoxide to ruthenium compete, and form complexes 4- and 3-, respectively...
October 19, 2016: Journal of the American Chemical Society
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