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https://www.readbyqxmd.com/read/29342355/convergence-of-kirkwood-buff-integrals-of-ideal-and-non-ideal-aqueous-solutions-using-molecular-dynamics-simulations
#1
Jasmin Milzetti, Divya Nayar, Nico F A van der Vegt
The computation of Kirkwood-Buff integrals (KBIs) using molecular simulations of closed systems is challenging due to finite system-size effects. One of the problems involves the incorrect asymptotic behavior of the radial distribution function. Corrections to rectify such effects have been proposed in the literature. This study reports a systematic comparison of the proposed corrections (as given by Ganguly et al. J. Chem. Theory Comput. 2013, 9, 1347-1355 and Krueger et al. J. Phys. Chem. Lett. 2013, 4, 4-7) to assess the asymptotic behavior of the RDFs, the KBIs as well as the estimation of thermodynamic quantities for ideal urea--water and non-ideal modified-urea--water mixtures using molecular dynamics simulations...
January 17, 2018: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/29341686/nonequilibrium-chromosome-looping-via-molecular-slip-links
#2
C A Brackley, J Johnson, D Michieletto, A N Morozov, M Nicodemi, P R Cook, D Marenduzzo
We propose a model for the formation of chromatin loops based on the diffusive sliding of molecular slip links. These mimic the behavior of molecules like cohesin, which, along with the CTCF protein, stabilize loops which contribute to organizing the genome. By combining 3D Brownian dynamics simulations and 1D exactly solvable nonequilibrium models, we show that diffusive sliding is sufficient to account for the strong bias in favor of convergent CTCF-mediated chromosome loops observed experimentally. We also find that the diffusive motion of multiple slip links along chromatin is rectified by an intriguing ratchet effect that arises if slip links bind to the chromatin at a preferred "loading site...
September 29, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/29341599/a-ni-catalyzed-carbon-carbon-bond-forming-reductive-amination
#3
Christoph Heinz, J Patrick Lutz, Eric M Simmons, Michael M Miller, William R Ewing, Abigail G Doyle
This report describes a three-component, Ni-catalyzed reductive coupling that enables the convergent synthesis of tertiary benzhydryl amines, which are challenging to access by traditional reductive amination methodologies. The reaction makes use of iminium ions generated in situ from the condensation of secondary N-trimethylsilyl amines with benzaldehydes, and these species undergo reaction with several distinct classes of organic electrophiles. The synthetic value of this process is demonstrated by a single-step synthesis of antimigraine drug flunarizine (Sibelium®) and high yielding derivatization of paroxetine (Paxil®) and metoprolol (Lopressor®)...
January 17, 2018: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/29341348/the-development-and-validation-of-the-evidence-based-practice-questionnaire-japanese-version
#4
Ai Tomotaki, Hiroki Fukahori, Ikuko Sakai, Kana Kurokohchi
AIM: To develop and test the validity and reliability of a Japanese version of the Evidence-Based Practice Questionnaire. METHODS: The Evidence-Based Practice Questionnaire was translated into Japanese, and a back-translation was performed. In March 2016, the survey was conducted among 843 nurses in 2 university hospitals in Japan. After 2 weeks, the same questionnaire for test-retest reliability was distributed to 197 nurses. We evaluated construct validity by factor analysis: convergent, discriminant, criterion-based and known-group validity, and reliability (internal consistency via Cronbach' alpha and test-retest reliability)...
January 16, 2018: International Journal of Nursing Practice
https://www.readbyqxmd.com/read/29341205/promotion-time-cure-rate-model-with-nonparametric-form-of-covariate-effects
#5
Tianlei Chen, Pang Du
Survival data with a cured portion are commonly seen in clinical trials. Motivated from a biological interpretation of cancer metastasis, promotion time cure model is a popular alternative to the mixture cure rate model for analyzing such data. The existing promotion cure models all assume a restrictive parametric form of covariate effects, which can be incorrectly specified especially at the exploratory stage. In this paper, we propose a nonparametric approach to modeling the covariate effects under the framework of promotion time cure model...
January 17, 2018: Statistics in Medicine
https://www.readbyqxmd.com/read/29340895/confirming-the-tripartite-structure-of-the-duke-university-religion-index-a-methodological-approach
#6
John W Lace, Paul J Handal
The present study provided a methodological critique regarding psychometric investigations of the Duke University Religion Index (DUREL) and its variants. Nine hundred seventeen (630 females and 287 males) university students (M age = 19.24) completed the DUREL, the Personal Religious Inventory, and the Daily Spiritual Experiences Scale online. Confirmatory factor analyses were performed to assess a three-factor (organizational religious activity; non-organizational religious activity; and intrinsic religiosity) and a unidimensional model of the DUREL...
January 16, 2018: Journal of Religion and Health
https://www.readbyqxmd.com/read/29340848/validation-of-the-korean-munich-chronotype-questionnaire
#7
Sooyeon Suh, Soo Hyun Kim, Hyera Ryu, Su Jung Choi, Eun Yeon Joo
PURPOSE: The Munich Chronotype Questionnaire (MCTQ) assesses actual sleep-wake timing and has advantages compared to prior chronotype questionnaires in that it differentiates sleep-wake patterns between work days and free days and uses corrected mid-sleep time on free days after correcting for accumulated sleep debt over the week to categorize chronotype. The current study, we validated the Korean version of the MCTQ. METHODS: In this study, 310 participants (mean age = 27...
January 16, 2018: Sleep & Breathing, Schlaf & Atmung
https://www.readbyqxmd.com/read/29340636/changes-in-socioeconomic-differences-in-hospital-days-with-age-cumulative-disadvantage-age-as-leveler-or-both
#8
Yaoyue Hu, Taina Leinonen, Mikko Myrskylä, Pekka Martikainen
Objectives: Length of hospital stay is inversely associated with socioeconomic status (SES). It is less clear whether socioeconomic disparities in numbers of hospital days diverge or converge with age. Method: Longitudinal linked Finnish registry data (1988-2007) from 137,653 men and women aged 50-79 years at the end of 1987 were used. Trajectories of annual total hospital days by education, household income, and occupational class were estimated using negative binomial models...
January 11, 2018: Journals of Gerontology. Series B, Psychological Sciences and Social Sciences
https://www.readbyqxmd.com/read/29339922/effect-of-rhythmic-auditory-cueing-on-gait-in-cerebral-palsy-a-systematic-review-and-meta-analysis
#9
REVIEW
Shashank Ghai, Ishan Ghai, Alfred O Effenberg
Auditory entrainment can influence gait performance in movement disorders. The entrainment can incite neurophysiological and musculoskeletal changes to enhance motor execution. However, a consensus as to its effects based on gait in people with cerebral palsy is still warranted. A systematic review and meta-analysis were carried out to analyze the effects of rhythmic auditory cueing on spatiotemporal and kinematic parameters of gait in people with cerebral palsy. Systematic identification of published literature was performed adhering to Preferred Reporting Items for Systematic Reviews and Meta-Analyses and American Academy for Cerebral Palsy and Developmental Medicine guidelines, from inception until July 2017, on online databases: Web of Science, PEDro, EBSCO, Medline, Cochrane, Embase and ProQuest...
2018: Neuropsychiatric Disease and Treatment
https://www.readbyqxmd.com/read/29339802/biases-of-structure-software-when-exploring-introduction-routes-of-invasive-species
#10
Eric Lombaert, Thomas Guillemaud, Emeline Deleury
Population genetic methods are widely used to retrace the introduction routes of invasive species. The unsupervised Bayesian clustering algorithm implemented in STRUCTURE is amongst the most frequently used of these methods, but its ability to provide reliable information about introduction routes has never been assessed. We simulated microsatellite datasets to evaluate the extent to which the results provided by STRUCTURE were misleading for the inference of introduction routes. We focused on an invasion scenario involving one native and two independently introduced populations, because it is the sole scenario that can be rejected when obtaining a particular clustering with a STRUCTURE analysis at K = 2 (two clusters)...
January 17, 2018: Heredity
https://www.readbyqxmd.com/read/29339519/evidence-for-convergent-evolution-of-sine-directed-staufen-mediated-mrna-decay
#11
Bronwyn A Lucas, Eitan Lavi, Lily Shiue, Hana Cho, Sol Katzman, Keita Miyoshi, Mikiko C Siomi, Liran Carmel, Manuel Ares, Lynne E Maquat
Primate-specific Alu short interspersed elements (SINEs) as well as rodent-specific B and ID (B/ID) SINEs can promote Staufen-mediated decay (SMD) when present in mRNA 3'-untranslated regions (3'-UTRs). The transposable nature of SINEs, their presence in long noncoding RNAs, their interactions with Staufen, and their rapid divergence in different evolutionary lineages suggest they could have generated substantial modification of posttranscriptional gene-control networks during mammalian evolution. Some of the variation in SMD regulation produced by SINE insertion might have had a similar regulatory effect in separate mammalian lineages, leading to parallel evolution of the Staufen network by independent expansion of lineage-specific SINEs...
January 16, 2018: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/29339515/mers-cov-and-h5n1-influenza-virus-antagonize-antigen-presentation-by-altering-the-epigenetic-landscape
#12
Vineet D Menachery, Alexandra Schäfer, Kristin E Burnum-Johnson, Hugh D Mitchell, Amie J Eisfeld, Kevin B Walters, Carrie D Nicora, Samuel O Purvine, Cameron P Casey, Matthew E Monroe, Karl K Weitz, Kelly G Stratton, Bobbie-Jo M Webb-Robertson, Lisa E Gralinski, Thomas O Metz, Richard D Smith, Katrina M Waters, Amy C Sims, Yoshihiro Kawaoka, Ralph S Baric
Convergent evolution dictates that diverse groups of viruses will target both similar and distinct host pathways to manipulate the immune response and improve infection. In this study, we sought to leverage this uneven viral antagonism to identify critical host factors that govern disease outcome. Utilizing a systems-based approach, we examined differential regulation of IFN-γ-dependent genes following infection with robust respiratory viruses including influenza viruses [A/influenza/Vietnam/1203/2004 (H5N1-VN1203) and A/influenza/California/04/2009 (H1N1-CA04)] and coronaviruses [severe acute respiratory syndrome coronavirus (SARS-CoV) and Middle East respiratory syndrome CoV (MERS-CoV)]...
January 16, 2018: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/29339497/ocean-convergence-and-the-dispersion-of-flotsam
#13
Eric A D'Asaro, Andrey Y Shcherbina, Jody M Klymak, Jeroen Molemaker, Guillaume Novelli, Cédric M Guigand, Angelique C Haza, Brian K Haus, Edward H Ryan, Gregg A Jacobs, Helga S Huntley, Nathan J M Laxague, Shuyi Chen, Falco Judt, James C McWilliams, Roy Barkan, A D Kirwan, Andrew C Poje, Tamay M Özgökmen
Floating oil, plastics, and marine organisms are continually redistributed by ocean surface currents. Prediction of their resulting distribution on the surface is a fundamental, long-standing, and practically important problem. The dominant paradigm is dispersion within the dynamical context of a nondivergent flow: objects initially close together will on average spread apart but the area of surface patches of material does not change. Although this paradigm is likely valid at mesoscales, larger than 100 km in horizontal scale, recent theoretical studies of submesoscales (less than ∼10 km) predict strong surface convergences and downwelling associated with horizontal density fronts and cyclonic vortices...
January 16, 2018: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/29339402/canonical-notch-signaling-is-dispensible-for-adult-steady-state-and-stress-myelo-erythropoiesis
#14
Sara Duarte, Petter S Woll, Natalija Buza-Vidas, Desmond Wai Loon Chin, Hanane Boukarabila, Tiago C Luís, Laura Stenson, Tiphaine Bouriez-Jones, Helen Ferry, Adam J Mead, Deborah Atkinson, Shaobo Jin, Sally-Ann Clark, Bishan Wu, Emmanouela Repapi, Nicki Gray, Stephen Taylor, Anders P Mutvei, Yat Long Tsoi, Claus Nerlov, Urban Lendahl, Sten Eirik W Jacobsen
While an essential role for canonical Notch signaling in generation of hematopoietic stem cells in the embryo and in thymic T cell development is well established, its role in adult bone marrow (BM) myelopoiesis remains unclear. Some studies, analyzing myeloid progenitors in adult mice with inhibited Notch signaling, implicated distinct roles of canonical Notch signaling in regulation of progenitors for the megakaryocyte, erythroid and granulocyte-macrophage cell lineages. However, these studies might also have targeted other pathways...
January 16, 2018: Blood
https://www.readbyqxmd.com/read/29339315/insulin-sensitivity-predicts-brain-network-connectivity-following-a-meal
#15
John P Ryan, Helmet T Karim, Howard J Aizenstein, Nicole L Helbling, Frederico G S Toledo
There is converging evidence that insulin plays a role in food-reward signaling in the brain and has effects on enhancing cognition. Little is known about how these effects are altered in individuals with insulin resistance. The present study was designed to identify the relationships between insulin resistance and functional brain connectivity following a meal. Eighteen healthy adults (7 male, 11 female, age: 41-57 years-old) completed a frequently-sampled intravenous glucose tolerance test to quantify insulin resistance...
January 12, 2018: NeuroImage
https://www.readbyqxmd.com/read/29339121/hsf1-in-association-with-morc2-downregulates-argbp2-via-the-prc2-family-in-gastric-cancer-cells
#16
Yuxin Tong, Yan Li, Hui Gu, Chunyu Wang, Funan Liu, Yangguang Shao, Feng Li
Arg Kinase-binding protein 2 (ArgBP2) is considered to be a scaffold protein that coordinates multiple signaling pathways converging on cell adhesion and actin cytoskeletal organization. It also plays an important role in blocking cancer metastasis as a potential tumor suppressor. However, its regulation mechanisms in tumor migration, especially in gastric cancer, are not fully understood. Here, we identified an ArgBP2 enhancer and showed that heat shock factor 1 (HSF1) directly interacted with microrchidia CW-type zinc finger 2 (MORC2) and bound to the enhancer of ArgBP2...
January 12, 2018: Biochimica et Biophysica Acta
https://www.readbyqxmd.com/read/29339065/accommodative-esotropia-treatment-plan-utilizing-simultaneous-strabismus-surgery-and-photorefractive-keratectomy
#17
H Sprague Eustis, Pulin Shah
PURPOSE: Accommodative esotropia is a common cause of acquired esotropia. Pathogenesis varies among patients but usually includes excessive hyperopia and a high accommodative convergence/accommodation ratio or tight medial recti. The present study reviews an individualized treatment plan combining photorefractive keratectomy (PRK) and strabismus surgery to correct these problems. DESIGN: This study is a retrospective, interventional case series. METHODS: Records for 15 patients who were treated for accommodative esotropia were reviewed...
January 12, 2018: American Journal of Ophthalmology
https://www.readbyqxmd.com/read/29338784/advancing-sti-priorities-in-the-sdg-era-priorities-for-action
#18
EDITORIAL
Matthew F Chersich, Sinead Delany-Moretlwe, Greg Martin, Helen Rees
The Sustainable Development Goals present an opportunity to reimagine and then reconfigure the approach to controlling sexually transmitted infections (STIs). The predilection of STIs for women and for vulnerable populations means that services that ameliorate STIs, by their nature, enhance equity, a key focus of the goals. Given the considerable breadth and depth of the goals, it is important to locate points of convergence between the SDGs and STIs, further craft synergies with HIV and select a few population groups and settings to prioritise...
January 16, 2018: Globalization and Health
https://www.readbyqxmd.com/read/29338547/neuroimaging-meta-analysis-of-cannabis-use-studies-reveals-convergent-functional-alterations-in-brain-regions-supporting-cognitive-control-and-reward-processing
#19
Julio A Yanes, Michael C Riedel, Kimberly L Ray, Anna E Kirkland, Ryan T Bird, Emily R Boeving, Meredith A Reid, Raul Gonzalez, Jennifer L Robinson, Angela R Laird, Matthew T Sutherland
Lagging behind rapid changes to state laws, societal views, and medical practice is the scientific investigation of cannabis's impact on the human brain. While several brain imaging studies have contributed important insight into neurobiological alterations linked with cannabis use, our understanding remains limited. Here, we sought to delineate those brain regions that consistently demonstrate functional alterations among cannabis users versus non-users across neuroimaging studies using the activation likelihood estimation meta-analysis framework...
January 1, 2018: Journal of Psychopharmacology
https://www.readbyqxmd.com/read/29338013/dynamical-networks-of-influence-in-small-group-discussions
#20
Mehdi Moussaïd, Alejandro Noriega Campero, Abdullah Almaatouq
In many domains of life, business and management, numerous problems are addressed by small groups of individuals engaged in face-to-face discussions. While research in social psychology has a long history of studying the determinants of small group performances, the internal dynamics that govern a group discussion are not yet well understood. Here, we rely on computational methods based on network analyses and opinion dynamics to describe how individuals influence each other during a group discussion. We consider the situation in which a small group of three individuals engages in a discussion to solve an estimation task...
2018: PloS One
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