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https://www.readbyqxmd.com/read/28531818/pharmacophore-searching-a-potential-solution-for-correcting-unknown-ligands-unk-labelling-errors-in-protein-data-bank-pdb-s
#1
Musadiq Ibrahim, Adrian Jonathan Lapthorn, Mohammad Ibrahim
The Protein Data Bank (PDB) is the single most important repository of structural data for proteins and other biologically relevant molecules. Therefore, it is critically important to keep the PDB data, error-free as much as possible. In this study, we have critically examined PDB structures of 292 protein molecules which have been deposited in the repository along with potentially incorrect ligands labelled as Unknown ligands (UNK). Pharmacophores were generated for all the protein structures by using Discovery Studio Visualizer (DSV) and Accelrys, Catalyst(®)...
April 4, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28531380/are-traditional-body-fat-equations-and-anthropometry-valid-to-estimate-body-fat-in-children-and-adolescents-living-with-hiv
#2
Luiz Rodrigo Augustemak de Lima, Priscila Custódio Martins, Carlos Alencar Souza Alves Junior, João Antônio Chula de Castro, Diego Augusto Santos Silva, Edio Luiz Petroski
The aim of this study was to assess the validity of traditional anthropometric equations and to develop predictive equations of total body and trunk fat for children and adolescents living with HIV based on anthropometric measurements. Forty-eight children and adolescents of both sexes (24 boys) aged 7-17 years, living in Santa Catarina, Brazil, participated in the study. Dual-energy X-ray absorptiometry was used as the reference method to evaluate total body and trunk fat. Height, body weight, circumferences and triceps, subscapular, abdominal and calf skinfolds were measured...
May 19, 2017: Brazilian Journal of Infectious Diseases
https://www.readbyqxmd.com/read/28531135/aekf-slam-a-new-algorithm-for-robotic-underwater-navigation
#3
Xin Yuan, José-Fernán Martínez-Ortega, José Antonio Sánchez Fernández, Martina Eckert
In this work, we focus on key topics related to underwater Simultaneous Localization and Mapping (SLAM) applications. Moreover, a detailed review of major studies in the literature and our proposed solutions for addressing the problem are presented. The main goal of this paper is the enhancement of the accuracy and robustness of the SLAM-based navigation problem for underwater robotics with low computational costs. Therefore, we present a new method called AEKF-SLAM that employs an Augmented Extended Kalman Filter (AEKF)-based SLAM algorithm...
May 21, 2017: Sensors
https://www.readbyqxmd.com/read/28531129/rapid-and-cost-effective-quantification-of-glucosinolates-and-total-phenolic-content-in-rocket-leaves-by-visible-near-infrared-spectroscopy
#4
Eva María Toledo-Martín, Rafael Font, Sara Obregón-Cano, Antonio De Haro-Bailón, Myriam Villatoro-Pulido, Mercedes Del Río-Celestino
The potential of visible-near infrared spectroscopy to predict glucosinolates and total phenolic content in rocket (Eruca vesicaria) leaves has been evaluated. Accessions of the E. vesicaria species were scanned by NIRS as ground leaf, and their reference values regressed against different spectral transformations by modified partial least squares (MPLS) regression. The coefficients of determination in the external validation (R²VAL) for the different quality components analyzed in rocket ranged from 0.59 to 0...
May 20, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28530476/time-trials-versus-time-to-exhaustion-tests-effects-on-critical-power-w-and-oxygen-uptake-kinetics
#5
Bettina Karsten, Jonathan Baker, Fernando Naclerio, Andreas Klose, Antonino Bianco, Alfred Nimmerichter
PURPOSE: To investigate single-day time-to-exhaustion (TTE) and time trial (TT) based laboratory tests values of critical power (CP), Wprime (W') and respective oxygen kinetics responses. METHODS: Twelve cyclists performed a maximal ramp test followed by three TTE and three TT efforts interspersed by a 60-min recovery between efforts. Oxygen uptake was measured during all trials. The mean response time (MRT) was calculated as a description of the overall V̇O2 kinetic response from the onset to 2 min of exercise...
May 22, 2017: International Journal of Sports Physiology and Performance
https://www.readbyqxmd.com/read/28530416/assessment-centers-versus-cognitive-ability-tests-challenging-the-conventional-wisdom-on-criterion-related-validity
#6
Paul R Sackett, Oren R Shewach, Heidi N Keiser
Separate meta-analyses of the cognitive ability and assessment center (AC) literatures report higher criterion-related validity for cognitive ability tests in predicting job performance. We instead focus on 17 samples in which both AC and ability scores are obtained for the same examinees and used to predict the same criterion. Thus, we control for differences in job type and in criteria that may have affected prior conclusions. In contrast to Schmidt and Hunter's (1998) meta-analysis, reporting mean validity of ...
May 22, 2017: Journal of Applied Psychology
https://www.readbyqxmd.com/read/28530001/structured-sparse-low-rank-regression-model-for-brain-wide-and-genome-wide-associations
#7
Xiaofeng Zhu, Heung-Il Suk, Heng Huang, Dinggang Shen
With the advances of neuroimaging techniques and genome sequences understanding, the phenotype and genotype data have been utilized to study the brain diseases (known as imaging genetics). One of the most important topics in image genetics is to discover the genetic basis of phenotypic markers and their associations. In such studies, the linear regression models have been playing an important role by providing interpretable results. However, due to their modeling characteristics, it is limited to effectively utilize inherent information among the phenotypes and genotypes, which are helpful for better understanding their associations...
October 2016: Medical Image Computing and Computer-assisted Intervention: MICCAI ..
https://www.readbyqxmd.com/read/28529102/comparative-study-of-three-kinds-of-fibula-cutting-guides-in-reshaping-fibula-for-the-reconstruction-of-mandible-an-accuracy-simulation-study-in%C3%A2-vitro
#8
Zhiwei Dong, Bei Li, Rui Xie, Qin Wu, Li Zhang, Shizhu Bai
OBJECTIVES: In order to get predictable reassembling and higher accuracy in the reconstruction of the mandible, we designed three kinds of fibula cutting guides: (1) Two-edge wide groove guide (WGG); (2) Two-edge narrow groove guide (NGG); and (3) One-edge guide (OEG). The purpose of this study was to compare the accuracy of fibula remodelling using the three kinds of fibula cutting guides above in a simulation procedure in vitro. MATERIALS AND METHODS: Cutting and reshaping of fibula analogs were guided by the three kinds of guides mentioned above...
April 22, 2017: Journal of Cranio-maxillo-facial Surgery
https://www.readbyqxmd.com/read/28528591/conversion-ratios-of-n-3-fatty-acids-between-plasma-and-erythrocytes-a-systematic-review-and-meta-regression
#9
Xue Feng Hu, Simran K Sandhu, William S Harris, Hing Man Chan
As biomarkers of dietary intake or disease risk factor, n-3 fatty acid (FA) can be measured in plasma phospholipids (PL), total lipids (TL) or erythrocytes. However, the numeric relationships between n-3 FA in these lipid pools are not clear. Our goal was to derive conversion ratios for plasma and erythrocyte n-3 FA. Potential studies were identified through systematic literature search in PubMed, Embase and the Cochrane Library of Systematic reviews (1950 to October 2014). In all, fifty-six studies reporting n-3 in healthy individuals were included, of which thirty-four articles reported plasma PL and erythrocytes, and twenty-two reported plasma TL and erythrocytes...
May 22, 2017: British Journal of Nutrition
https://www.readbyqxmd.com/read/28527809/accuracy-of-genomic-predictions-in-gyr-bos-indicus-dairy-cattle
#10
S A Boison, A T H Utsunomiya, D J A Santos, H H R Neves, R Carvalheiro, G Mészáros, Y T Utsunomiya, A S do Carmo, R S Verneque, M A Machado, J C C Panetto, J F Garcia, J Sölkner, M V G B da Silva
Genomic selection may accelerate genetic progress in breeding programs of indicine breeds when compared with traditional selection methods. We present results of genomic predictions in Gyr (Bos indicus) dairy cattle of Brazil for milk yield (MY), fat yield (FY), protein yield (PY), and age at first calving using information from bulls and cows. Four different single nucleotide polymorphism (SNP) chips were studied. Additionally, the effect of the use of imputed data on genomic prediction accuracy was studied...
May 17, 2017: Journal of Dairy Science
https://www.readbyqxmd.com/read/28527584/a-combined-passive-and-active-musculoskeletal-model-study-to-estimate-l4-l5-load-sharing
#11
F Azari, N Arjmand, A Shirazi-Adl, T Rahimi-Moghaddam
A number of geometrically-detailed passive finite element (FE) models of the lumbar spine have been developed and validated under in vitro loading conditions. These models are devoid of muscles and thus cannot be directly used to simulate in vivo loading conditions acting on the lumbar joint structures or spinal implants. Gravity loads and muscle forces estimated by a trunk musculoskeletal (MS) model under twelve static activities were applied to a passive FE model of the L4-L5 segment to estimate load sharing among the joint structures (disc, ligaments, and facets) under simulated in vivo loading conditions...
May 11, 2017: Journal of Biomechanics
https://www.readbyqxmd.com/read/28527455/uncertainty-quantification-and-propagation-of-errors-of-the-lennard-jones-12-6-parameters-for-n-alkanes
#12
Richard A Messerly, Thomas A Knotts, W Vincent Wilding
Molecular simulation has the ability to predict various physical properties that are difficult to obtain experimentally. For example, we implement molecular simulation to predict the critical constants (i.e., critical temperature, critical density, critical pressure, and critical compressibility factor) for large n-alkanes that thermally decompose experimentally (as large as C48). Historically, molecular simulation has been viewed as a tool that is limited to providing qualitative insight. One key reason for this perceived weakness in molecular simulation is the difficulty to quantify the uncertainty in the results...
May 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28526365/calibration-and-validation-of-the-youth-activity-profile-the-flashe-study
#13
Pedro F Saint-Maurice, Youngwon Kim, Paul Hibbing, April Y Oh, Frank M Perna, Gregory J Welk
INTRODUCTION: This study describes the calibration and validity of the Youth Activity Profile (YAP) for use in the National Cancer Institute's Family Life, Activity, Sun, Health, and Eating (FLASHE) study. The calibrated YAP was designed to estimate minutes of moderate to vigorous physical activity (MVPA) and sedentary behavior (SB). METHODS: The YAP was calibrated/validated in adolescents (aged 12-17 years) using cross-sectional data from the FLASHE study. Participants wore a GT3X+ ActiGraph on the dominant wrist for 7 days and then completed the YAP...
June 2017: American Journal of Preventive Medicine
https://www.readbyqxmd.com/read/28526211/the-orbit-first-a-novel-surgical-treatment-protocol-for-secondary-orbitozygomatic-reconstruction
#14
Ruud Schreurs, Leander Dubois, Alfred G Becking, Thomas J J Maal
A novel surgical treatment sequence for secondary orbitozygomatic complex (OZC) reconstruction is described. Orbital reconstruction is performed before OZC repositioning. A surgical plan is made: the affected OZC is virtually osteotomized and aligned with a mirrored model of the unaffected OZC. A patient-specific implant (PSI) is designed for orbital reconstruction. Screw holes from the primary reconstruction are used for fixation. Primary screw hole positions at the repositioned OZC are embedded in the design, to guide OZC repositioning...
April 20, 2017: Journal of Cranio-maxillo-facial Surgery
https://www.readbyqxmd.com/read/28525557/retinal-vascular-branching-in-healthy-and-diabetic-subjects
#15
Ting Luo, Thomas J Gast, Tyler J Vermeer, Stephen A Burns
Purpose: To measure the effect of nonproliferative diabetic retinopathy (NPDR) on retinal branching. To compare vascular branching in healthy and diabetic subjects with established biophysical models. Methods: Vascular bifurcations in arteries and veins were imaged in 17 NPDR and 26 healthy subjects with the Indiana adaptive optics scanning laser ophthalmoscope (AOSLO). Vessel measurements were grouped according to parent vessel diameters into large (≤50 ∼ <100 μm) and small (≤20 ∼ <50 μm) sizes...
May 1, 2017: Investigative Ophthalmology & Visual Science
https://www.readbyqxmd.com/read/28525539/prediction-of-multiple-recurrent-events-a-comparison-of-extended-cox-models-in-bladder-cancer
#16
Hilde Smedinga, Ewout W Steyerberg, Willemien Beukers, David van Klaveren, Ellen C Zwarthoff, Yvonne Vergouwe
Recurrence of bladder cancer can occur repeatedly in the same patient after treatment of the primary tumor. Models predicting the risk of a next recurrence may inform individualized decision-making on surveillance frequency. We aimed to assess the usefulness of extensions of the Cox proportional hazards model for repeated events in this context. We analyzed 531 Dutch patients with bladder cancer (1990-2012) with information on 7 pre-specified predictors at the time of diagnosing the primary and recurrent tumors...
May 19, 2017: American Journal of Epidemiology
https://www.readbyqxmd.com/read/28525318/evaluation-of-genotype-guided-acenocoumarol-dosing-algorithms-in-russian-patients
#17
Dmitriy Alexeyevich Sychev, Aleksandr Vladimirovich Rozhkov, Anna Viktorovna Ananichuk, Ruslan Evgenyevich Kazakov
BACKGROUND: Acenocoumarol dose is normally determined via step-by-step adjustment process based on International Normalized Ratio (INR) measurements. During this time, the risk of adverse reactions is especially high. Several genotype-based acenocoumarol dosing algorithms have been created to predict ideal doses at the start of anticoagulant therapy. MATERIALS AND METHODS: Nine dosing algorithms were selected through a literature search. These were evaluated using a cohort of 63 patients with atrial fibrillation receiving acenocoumarol therapy...
May 17, 2017: Drug Metabolism and Personalized Therapy
https://www.readbyqxmd.com/read/28524817/functional-dissociation-of-stimulus-intensity-encoding-and-predictive-coding-of-pain-in-the-insula
#18
Stephan Geuter, Sabrina Boll, Falk Eippert, Christian Büchel
The computational principles by which the brain creates a painful experience from nociception are still unknown. Classic theories suggest that cortical regions either reflect stimulus intensity or additive effects of intensity and expectations, respectively. By contrast, predictive coding theories provide a unified framework explaining how perception is shaped by the integration of beliefs about the world with mismatches resulting from the comparison of these believes against sensory input. Using functional magnetic resonance imaging during a probabilistic heat pain paradigm, we investigated which computations underlie pain perception...
May 19, 2017: ELife
https://www.readbyqxmd.com/read/28523948/prediction-accuracy-for-the-cure-probabilities-in-mixture-cure-models
#19
Wenyu Jiang, Haoyu Sun, Yingwei Peng
Prediction accuracy of a cure model when it is used to predict the cure probability of a patient is an important but not well-addressed issue in survival analysis. We propose a method to assess the prediction accuracy of a mixture cure model in predicting cure probability based on inverse probability of censoring weights to incorporate the censoring and latent cure status in the data. The inverse probability of censoring weight-adjusted estimator is shown to be consistent for the true expected prediction error for cure probability...
January 1, 2017: Statistical Methods in Medical Research
https://www.readbyqxmd.com/read/28523525/etiology-and-outcomes-of-secondary-surgical-intervention-for-dissatisfied-patients-after-pseudophakic-monovision
#20
Sayaka Kato, Misae Ito, Kimiya Shimizu, Kazutaka Kamiya
PURPOSE: To evaluate the etiology and the clinical outcomes of secondary surgical interventions for dissatisfied patients after pseudophakic monovision. SETTING: Department of Ophthalmology, Kitasato University Hospital, Kanagawa, Japan. DESIGN: Retrospective case series. METHODS: This study comprised 12 eyes in 12 patients (age 66.2 ± 5.6 years) who underwent photorefractive keratectomy (PRK) enhancement to improve their dissatisfaction after pseudophakic monovision...
May 18, 2017: International Ophthalmology
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