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https://www.readbyqxmd.com/read/28918607/modeling-the-ph-and-temperature-dependence-of-aqueousphase-hydroxyl-radical-reaction-rate-constants-of-organic-micropollutants-using-qspr-approach
#1
Shikha Gupta, Nikita Basant
Designing of advanced oxidation process (AOP) requires knowledge of the aqueous phase hydroxyl radical ((●)OH) reactions rate constants (k OH), which are strictly dependent upon the pH and temperature of the medium. In this study, pH- and temperature-dependent quantitative structure-property relationship (QSPR) models based on the decision tree boost (DTB) approach were developed for the prediction of k OH of diverse organic contaminants following the OECD guidelines. Experimental datasets (n = 958) pertaining to the k OH values of aqueous phase reactions at different pH (n = 470; 1...
September 16, 2017: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/28918599/optimal-affinity-ranking-for-automated-virtual-screening-validated-in-prospective-d3r-grand-challenges
#2
Bentley M Wingert, Rick Oerlemans, Carlos J Camacho
The goal of virtual screening is to generate a substantially reduced and enriched subset of compounds from a large virtual chemistry space. Critical in these efforts are methods to properly rank the binding affinity of compounds. Prospective evaluations of ranking strategies in the D3R grand challenges show that for targets with deep pockets the best correlations (Spearman ρ ~ 0.5) were obtained by our submissions that docked compounds to the holo-receptors with the most chemically similar ligand. On the other hand, for targets with open pockets using multiple receptor structures is not a good strategy...
September 16, 2017: Journal of Computer-aided Molecular Design
https://www.readbyqxmd.com/read/28918325/a-novel-lc-ms-ms-method-for-the-quantitative-measurement-of-the-acetate-content-in-pharmaceutical-peptides
#3
Rani J Qasem, Ibrahim K Farh, Mohammed A Al Essa
Most pharmaceutical peptides are supplied as acetate salts and the relative amount of acetate to peptide in the final product is one quality criterion required by regulatory agencies to approve the product for clinical use. The objective of the present study was to develop a validated LC-MS/MS method that allows the quantitative determination of the acetate content in pharmaceutical peptide preparations and simultaneous monitoring and collection of qualitative and quantitative information on the peptide during manufacture and in the final product...
September 6, 2017: Journal of Pharmaceutical and Biomedical Analysis
https://www.readbyqxmd.com/read/28918313/learning-with-three-factors-modulating-hebbian-plasticity-with-errors
#4
REVIEW
Łukasz Kuśmierz, Takuya Isomura, Taro Toyoizumi
Synaptic plasticity is a central theme in neuroscience. A framework of three-factor learning rules provides a powerful abstraction, helping to navigate through the abundance of models of synaptic plasticity. It is well-known that the dopamine modulation of learning is related to reward, but theoretical models predict other functional roles of the modulatory third factor; it may encode errors for supervised learning, summary statistics of the population activity for unsupervised learning or attentional feedback...
September 14, 2017: Current Opinion in Neurobiology
https://www.readbyqxmd.com/read/28918300/dynamical-properties-of-lfps-from-mice-with-unilateral-injection-of-tent
#5
Eleonora Vannini, Matteo Caleo, Santi Chillemi, Angelo Di Garbo
Local field potential (LFP) recordings were performed from the visual cortex (V1) of a focal epilepsy mouse model. Epilepsy was induced by a unilateral injection of the synaptic blocker tetanus neurotoxin (TeNT). LFP signals were simultaneously recorded from V1 of both hemispheres of each animal under acute and chronic conditions (i.e. during and after the period of TeNT action). All data were analysed by using nonlinear time series methods. Suitable values of the lag time and embedding dimension for phase space reconstruction were estimated by employing well-known methods...
September 13, 2017: Bio Systems
https://www.readbyqxmd.com/read/28918149/predicting-methane-emissions-of-lactating-danish-holstein-cows-using-fourier-transform-mid-infrared-spectroscopy-of-milk
#6
N Shetty, G Difford, J Lassen, P Løvendahl, A J Buitenhuis
Enteric methane (CH4), a potent greenhouse gas, is among the main targets of mitigation practices for the dairy industry. A measurement technique that is rapid, inexpensive, easy to use, and applicable at the population level is desired to estimate CH4 emission from dairy cows. In the present study, feasibility of milk Fourier transform mid-infrared (FT-IR) spectral profiles as a predictor for CH4:CO2 ratio and CH4 production (L/d) is explained. The partial least squares regression method was used to develop the prediction models...
September 13, 2017: Journal of Dairy Science
https://www.readbyqxmd.com/read/28918128/whole-network-temporal-and-parietal-lobe-contributions-to-the-earliest-phases-of-language-production
#7
Alessandro Principe, Marco Calabria, Adrià Tauste Campo, Josephine Cruzat, Gerardo Conesa, Albert Costa, Rodrigo Rocamora
We investigated whether it is possible to study the network dynamics and the anatomical regions involved in the earliest moments of picture naming by using invasive electroencephalogram (EEG) traces to predict naming errors. Four right-handed participants with focal epilepsy explored with extensive stereotactic implant montages that recorded temporal, parietal and occipital regions -in two patients of both hemispheres-named a total of 228 black and white pictures in three different sessions recorded in different days...
August 24, 2017: Cortex; a Journal Devoted to the Study of the Nervous System and Behavior
https://www.readbyqxmd.com/read/28917786/chemometric-compositional-analysis-of-phenolic-compounds-in-fermenting-samples-and-wines-using-different-infrared-spectroscopy-techniques
#8
Jose Luis Aleixandre-Tudo, Helene Nieuwoudt, Jose Luis Aleixandre, Wessel du Toit
The wine industry requires reliable methods for the quantification of phenolic compounds during the winemaking process. Infrared spectroscopy appears as a suitable technique for process control and monitoring. The ability of Fourier transform near infrared (FT-NIR), attenuated total reflectance mid infrared (ATR-MIR) and Fourier transform infrared (FT-IR) spectroscopies to predict compositional phenolic levels during red wine fermentation and aging was investigated. Prediction models containing a large number of samples collected over two vintages from several industrial fermenting tanks as well as wine samples covering a varying number of vintages were validated...
January 1, 2018: Talanta
https://www.readbyqxmd.com/read/28917580/the-influence-of-ligament-modelling-strategies-on-the-predictive-capability-of-finite-element-models-of-the-human-knee-joint
#9
Hamid Naghibi Beidokhti, Dennis Janssen, Sebastiaan van de Groes, Javad Hazrati, Ton Van den Boogaard, Nico Verdonschot
In finite element (FE) models knee ligaments can represented either by a group of one-dimensional springs, or by three-dimensional continuum elements based on segmentations. Continuum models closer approximate the anatomy, and facilitate ligament wrapping, while spring models are computationally less expensive. The mechanical properties of ligaments can be based on literature, or adjusted specifically for the subject. In the current study we investigated the effect of ligament modelling strategy on the predictive capability of FE models of the human knee joint...
September 5, 2017: Journal of Biomechanics
https://www.readbyqxmd.com/read/28917408/refractive-outcome-comparison-between-vitreomacular-interface-disorders-after-phacovitrectomy
#10
Zeynep Eylül Ercan, İmren Akkoyun, Eylem Yaman Pınarcı, Gürsel Yılmaz, Hülya Topçu
PURPOSE: To compare the refractive accuracy of intraocular lens (IOL) power calculations between patients with vitreomacular interface disorders who had phacovitrectomy for vitreomacular traction (VMT), epiretinal membranes (ERM), and macular holes. SETTING: Baskent University Department of Ophthalmology, Ankara, Turkey. DESIGN: Retrospective case series. METHODS: Refraction results 8 weeks postoperatively were compared between phacovitrectomy (3 study groups comprising eyes with VMT with intrafoveal pseudocysts, ERM, or medium-to-large macular holes) and phacoemulsification (control group comprising eyes having phacoemulsification only)...
August 2017: Journal of Cataract and Refractive Surgery
https://www.readbyqxmd.com/read/28917135/failing-to-learn-from-negative-prediction-errors-obesity-is-associated-with-alterations-in-a-fundamental-neural-learning-mechanism
#11
David Mathar, Jane Neumann, Arno Villringer, Annette Horstmann
Prediction errors (PEs) encode the difference between expected and actual action outcomes in the brain via dopaminergic modulation. Integration of these learning signals ensures efficient behavioral adaptation. Obesity has recently been linked to altered dopaminergic fronto-striatal circuits, thus implying impairments in cognitive domains that rely on its integrity. 28 obese and 30 lean human participants performed an implicit stimulus-response learning paradigm inside an fMRI scanner. Computational modeling and psycho-physiological interaction (PPI) analysis was utilized for assessing PE-related learning and associated functional connectivity...
August 24, 2017: Cortex; a Journal Devoted to the Study of the Nervous System and Behavior
https://www.readbyqxmd.com/read/28915765/the-parameter-uncertainty-inflation-fallacy
#12
Pascal Pernot
Statistical estimation of the prediction uncertainty of physical models is typically hindered by the inadequacy of these models due to various approximations they are built upon. The prediction errors caused by model inadequacy can be handled either by correcting the model's results or by adapting the model's parameter uncertainty to generate prediction uncertainties representative, in a way to be defined, of model inadequacy errors. The main advantage of the latter approach (thereafter called PUI, for Parameter Uncertainty Inflation) is its transferability to the prediction of other quantities of interest based on the same parameters...
September 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28915548/a-spatio-temporal-statistical-model-of-maximum-daily-river-temperatures-to-inform-the-management-of-scotland-s-atlantic-salmon-rivers-under-climate-change
#13
Faye L Jackson, Robert J Fryer, David M Hannah, Colin P Millar, Iain A Malcolm
The thermal suitability of riverine habitats for cold water adapted species may be reduced under climate change. Riparian tree planting is a practical climate change mitigation measure, but it is often unclear where to focus effort for maximum benefit. Recent developments in data collection, monitoring and statistical methods have facilitated the development of increasingly sophisticated river temperature models capable of predicting spatial variability at large scales appropriate to management. In parallel, improvements in temporal river temperature models have increased the accuracy of temperature predictions at individual sites...
September 11, 2017: Science of the Total Environment
https://www.readbyqxmd.com/read/28915319/an-improved-model-for-prostate-diffusion-incorporating-the-results-of-monte-carlo-simulations-of-diffusion-in-the-cellular-compartment
#14
Nima Gilani, Paul Malcolm, Glyn Johnson
The purpose of this work was to refine a previously published model of prostate diffusion by incorporating improved estimates of cellular diffusivity obtained by Monte Carlo simulation. Stromal and epithelial cell size and intracellular volume fraction in different grades of cancer were determined from histological images. Diffusion in different mixtures of cells, corresponding to different tumor grades, was simulated and cellular apparent diffusion coefficient and kurtosis values determined. These values were incorporated into the previously published model of prostate diffusion and model predictions compared with values found in the literature...
September 15, 2017: NMR in Biomedicine
https://www.readbyqxmd.com/read/28915156/a-risk-calculator-using-preoperative-opioids-for-prediction-of-total-knee-revision-arthroplasty
#15
Jordan Starr, Irene Rozet, Alon Ben-Ari
OBJECTIVES: Total knee arthroplasty (TKA) is a procedure to improve quality of life. However, some patients require early total knee revision (TKR). Chronic opioid use before TKA is associated with TKR. No risk calculator including opioid use or other risk factors is currently available for predicting TKR. MATERIALS AND METHODS: We retrospectively analyzed medical records of Veterans Affairs patients who underwent TKA from January 1, 2006 to January 1, 2012. Patients were followed until January 1, 2013...
September 14, 2017: Clinical Journal of Pain
https://www.readbyqxmd.com/read/28914824/use-of-principal-components-analysis-and-kriging-to-predict-groundwater-sourced-rural-drinking-water-quality-in-saskatchewan
#16
Lianne McLeod, Lalita Bharadwaj, Tasha Epp, Cheryl L Waldner
Groundwater drinking water supply surveillance data were accessed to summarize water quality delivered as public and private water supplies in southern Saskatchewan as part of an exposure assessment for epidemiologic analyses of associations between water quality and type 2 diabetes or cardiovascular disease. Arsenic in drinking water has been linked to a variety of chronic diseases and previous studies have identified multiple wells with arsenic above the drinking water standard of 0.01 mg/L; therefore, arsenic concentrations were of specific interest...
September 15, 2017: International Journal of Environmental Research and Public Health
https://www.readbyqxmd.com/read/28914723/inducing-somatic-symptoms-in-functional-syndrome-patients-effects-of-manipulating-state-negative-affect
#17
Maaike Van Den Houte, Katleen Bogaerts, Ilse Van Diest, Jozef De Bie, Philippe Persoons, Lukas Van Oudenhove, Omer Van den Bergh
OBJECTIVE: Induction of negative affective states can enhance bodily symptoms in high habitual symptom reporters among healthy persons, and in patients with irritable bowel syndrome. The aim of this study was to replicate this effect in patients with fibromyalgia and chronic fatigue syndrome and to investigate the role of moderators, focusing on alexithymia, negative affectivity (NA) and absorption. METHODS: Patients with fibromyalgia and/or chronic fatigue syndrome (N=81) and healthy controls (HC, N=41) viewed series of neutral, positive and negative affective pictures...
September 13, 2017: Psychosomatic Medicine
https://www.readbyqxmd.com/read/28914469/morphology-and-spelling-in-french-a-comparison-of-at-risk-readers-and-typically-developing-children
#18
Poh Wee Koh, Sharry Shakory, Xi Chen, S Hélène Deacon
We present two studies that examine the role of morphology in French spelling. In Study 1, we examined the concurrent and longitudinal relationships between inflectional awareness and derivational awareness and spelling within a sample of 77 children in a French immersion programme in Canada. Children completed a non-verbal reasoning measure and French measures of phonological awareness, word reading, vocabulary, morphological awareness, and spelling. Results showed that inflectional morphological awareness in Grade 3 was a predictor of spelling in the same grade...
September 15, 2017: Dyslexia: the Journal of the British Dyslexia Association
https://www.readbyqxmd.com/read/28914216/-driving-with-alzheimer-s-disease
#19
M Jacobs, E P 't Hart, R A C Roos
OBJECTIVE: To summarise the available literature on driving with Alzheimer's disease (AD) and to investigate the relationship between driving and cognitive functioning. DESIGN: Literature review. METHOD: A systematic search of the electronic databases PubMed/MEDLINE was conducted to select the relevant literature on the driving competence of patients with Alzheimer's disease. RESULTS: A total of 31 studies were selected that investigated driving competence in AD using either an on-road driving assessment or a driving simulator...
2017: Nederlands Tijdschrift Voor Geneeskunde
https://www.readbyqxmd.com/read/28914137/comparing-phoneme-frequency-age-of-acquisition-and-loss-in-aphasia-implications-for-phonological-universals
#20
Cristina Romani, Claudia Galuzzi, Cecilia Guariglia, Jeremy Goslin
Phonological complexity may be central to the nature of human language. It may shape the distribution of phonemes and phoneme sequences within languages, but also determine age of acquisition and susceptibility to loss in aphasia. We evaluated this claim using frequency statistics derived from a corpus of phonologically transcribed Italian words (phonitalia, available at phonitalia,org), rankings of phoneme age of acquisition (AoA) and rate of phoneme errors in patients with apraxia of speech (AoS) as an indication of articulatory complexity...
September 15, 2017: Cognitive Neuropsychology
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