keyword
MENU ▼
Read by QxMD icon Read
search

Refinement validation structure

keyword
https://www.readbyqxmd.com/read/28543724/predicting-binding-modes-of-reversible-peptide-based-inhibitors-of-falcipain-2-consistent-with-structure-activity-relationships
#1
Jorge Enrique Hernández González, Lilian Hernández Alvarez, Pedro Geraldo Pascutti, Pedro Alberto Valiente
Falcipain-2 (FP-2) is a major hemoglobinase of Plasmodium falciparum, considered an important drug target for the development of antimalarials. A previous study reported a novel series of twenty reversible peptide-based inhibitors of FP-2. However, the lack of tridimensional structures of the complexes hinders further optimization strategies to enhance the inhibitory activity of the compounds. Here we report the prediction of the binding modes of the aforementioned inhibitors to FP-2. A computational approach combining previous knowledge on the determinants of binding to the enzyme, docking and post-docking refinement steps, is employed...
May 24, 2017: Proteins
https://www.readbyqxmd.com/read/28526816/delineation-of-b-cell-epitopes-of-salmonella-enterica-serovar-typhi-hemolysin-e-potential-antibody-therapeutic-target
#2
Chai Fung Chin, Jing Yi Lai, Yee Siew Choong, Amy Amilda Anthony, Asma Ismail, Theam Soon Lim
Hemolysin E (HlyE) is an immunogenic novel pore-forming toxin involved in the pathogenesis of typhoid fever. Thus, mapping of B-cell epitopes of Salmonella enterica serovar Typhi (S. Typhi) is critical to identify key immunogenic regions of HlyE. A random 20-mer peptide library was used for biopanning with enriched anti-HlyE polyclonal antibodies from typhoid patient sera. Bioinformatic tools were used to refine, analyze and map the enriched peptide sequences against the protein to identify the epitopes. The analysis identified both linear and conformational epitopes on the HlyE protein...
May 19, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28526212/3d-deeply-supervised-network-for-automated-segmentation-of-volumetric-medical-images
#3
Qi Dou, Lequan Yu, Hao Chen, Yueming Jin, Xin Yang, Jing Qin, Pheng-Ann Heng
While deep convolutional neural networks (CNNs) have achieved remarkable success in 2D medical image segmentation, it is still a difficult task for CNNs to segment important organs or structures from 3D medical images owing to several mutually affected challenges, including the complicated anatomical environments in volumetric images, optimization difficulties of 3D networks and inadequacy of training samples. In this paper, we present a novel and efficient 3D fully convolutional network equipped with a 3D deep supervision mechanism to comprehensively address these challenges; we call it 3D DSN...
May 8, 2017: Medical Image Analysis
https://www.readbyqxmd.com/read/28502266/refining-the-frommelt-attitude-toward-the-care-of-the-dying-scale-fatcod-b-for-medical-students-a-confirmatory-factor-analysis-and-rasch-validation-study
#4
Barbara Loera, Giorgia Molinengo, Marco Miniotti, Paolo Leombruni
OBJECTIVE: Given the increasing number of patients requiring palliative care and the need for more professionals who are able to provide care for the dying comfortably, assessment of medical attitudes toward end-of-life care is becoming a key aspect of medical education. The present study aimed to establish whether the Frommelt Attitude Toward the Care Of the Dying, Form B (FATCOD-B) meets current psychometric standards of validity for an assessment tool in medical education. METHOD: The participants were 200 undergraduate medical students...
May 15, 2017: Palliative & Supportive Care
https://www.readbyqxmd.com/read/28499032/development-of-a-new-tool-for-systematic-observation-of-nursing-home-resident-and-staff-engagement-and-relationship
#5
A Lynn Snow, M Lindsey Jacobs, Jennifer A Palmer, Patricia A Parmelee, Rebecca S Allen, Nancy J Wewiorski, Michelle M Hilgeman, Latrice D Vinson, Dan R Berlowitz, Anne D Halli-Tierney, Christine W Hartmann
Purpose of Study: To develop a structured observational tool, the Resident-centered Assessment of Interactions with Staff and Engagement tool (RAISE), to measure 2 critical, multi-faceted, organizational-level aspects of person-centered care (PCC) in nursing homes: (a) resident engagement and (b) the quality and frequency of staff-resident interactions. Design and Methods: In this multi-method psychometric development study, we conducted (a) 120 hr of ethnographic observations in one nursing home and (b) a targeted literature review to enable construct development...
May 11, 2017: Gerontologist
https://www.readbyqxmd.com/read/28497983/promoting-responsible-electronic-documentation-validity-evidence-for-a-checklist-to-assess-progress-notes-in-the-electronic-health-record
#6
Jennifer A Bierman, Kathryn Kinner Hufmeyer, David T Liss, A Charlotta Weaver, Heather L Heiman
Construct: We aimed to develop an instrument to measure the quality of inpatient electronic health record- (EHR-) generated progress notes without requiring raters to review the detailed chart or know the patient. BACKGROUND: Notes written in EHRs have generated criticism for being unnecessarily long and redundant, perpetuating inaccuracy and obscuring providers' clinical reasoning. Available assessment tools either focus on outpatient progress notes or require chart review by raters to develop familiarity with the patient...
May 12, 2017: Teaching and Learning in Medicine
https://www.readbyqxmd.com/read/28497559/macromolecular-structures-quality-assessment-and-biological-interpretation
#7
REVIEW
Dinakar M Salunke, Deepak T Nair
Structure determination using X-ray crystallography involves collection of diffraction data, determination of initial phases followed by iterative rounds of model building and crystallographic refinement to improve the phases and minimize the differences between calculated and observed structure factors. At each of these stages, a variety of statistical filters exist to ensure appropriate validation. Biologically important observations often come from interpretations of signals that need to be carefully deciphered from noise, and therefore human intervention is as important as the automated methods and filters...
May 11, 2017: IUBMB Life
https://www.readbyqxmd.com/read/28495876/a-subcellular-map-of-the-human-proteome
#8
Peter J Thul, Lovisa Åkesson, Mikaela Wiking, Diana Mahdessian, Aikaterini Geladaki, Hammou Ait Blal, Tove Alm, Anna Asplund, Lars Björk, Lisa M Breckels, Anna Bäckström, Frida Danielsson, Linn Fagerberg, Jenny Fall, Laurent Gatto, Christian Gnann, Sophia Hober, Martin Hjelmare, Fredric Johansson, Sunjae Lee, Cecilia Lindskog, Jan Mulder, Claire M Mulvey, Peter Nilsson, Per Oksvold, Johan Rockberg, Rutger Schutten, Jochen M Schwenk, Åsa Sivertsson, Evelina Sjöstedt, Marie Skogs, Charlotte Stadler, Devin P Sullivan, Hanna Tegel, Casper Winsnes, Cheng Zhang, Martin Zwahlen, Adil Mardinoglu, Fredrik Pontén, Kalle von Feilitzen, Kathryn S Lilley, Mathias Uhlén, Emma Lundberg
Resolving the spatial distribution of the human proteome at a subcellular level greatly increases our understanding of human biology and disease. Here, we present a comprehensive image-based map of the subcellular protein distribution, the Cell Atlas, built by integrating transcriptomics and antibody-based immunofluorescence microscopy with validation by mass spectrometry. Mapping the in situ localization of 12,003 human proteins at a single-cell level to 30 subcellular structures enabled the definition of 13 major organelle proteomes...
May 11, 2017: Science
https://www.readbyqxmd.com/read/28486533/health-sciences-evidence-based-practice-questionnaire-hs-ebp-for-measuring-transprofessional-evidence-based-practice-creation-development-and-psychometric-validation
#9
Juan Carlos Fernández-Domínguez, Joan Ernest de Pedro-Gómez, José Miguel Morales-Asencio, Miquel Bennasar-Veny, Pedro Sastre-Fullana, Albert Sesé-Abad
INTRODUCTION: Most of the EBP measuring instruments available to date present limitations both in the operationalisation of the construct and also in the rigour of their psychometric development, as revealed in the literature review performed. The aim of this paper is to provide rigorous and adequate reliability and validity evidence of the scores of a new transdisciplinary psychometric tool, the Health Sciences Evidence-Based Practice (HS-EBP), for measuring the construct EBP in Health Sciences professionals...
2017: PloS One
https://www.readbyqxmd.com/read/28476631/gating-of-connexin-channels-by-transjunctional-voltage-conformations-and-models-of-open-and-closed-states
#10
Thaddeus A Bargiello, Seunghoon Oh, Qingxiu Tang, Nicholas K Bargiello, Terry L Dowd, Taekyung Kwon
Voltage is an important physiologic regulator of channels formed by the connexin gene family. Connexins are unique among ion channels in that both plasma membrane inserted hemichannels (undocked hemichannels) and intercellular channels (aggregates of which form gap junctions) have important physiological roles. The hemichannel is the fundamental unit of gap junction voltage-gating. Each hemichannel displays two distinct voltage-gating mechanisms that are primarily sensitive to a voltage gradient formed along the length of the channel pore (the transjunctional voltage) rather than sensitivity to the absolute membrane potential (Vm or Vi-o)...
May 2, 2017: Biochimica et Biophysica Acta
https://www.readbyqxmd.com/read/28476098/developing-quality-indicators-for-the-care-of-patients-with-musculoskeletal-injuries-in-the-emergency-department-study-protocol
#11
Kirsten Strudwick, Anthony Bell, Trevor Russell, Melinda Martin-Khan
BACKGROUND: Musculoskeletal injuries are a common presentation to the Emergency Department (ED). The quality of care provided is important to the patients, clinicians, organisations and purchasers of care. In the context of the increasing burden of musculoskeletal disease, quality of care needs to occur despite financial impacts, variations in care, and pressure to reach time-based performance measures. This study aims to develop a suite of evidence-based quality indicators (QI) which will provide a measure of the quality of care for patients with musculoskeletal injuries in the ED...
May 5, 2017: BMC Emergency Medicine
https://www.readbyqxmd.com/read/28464350/development-and-validation-of-an-item-response-theory-based-social-responsiveness-scale-short-form
#12
Alexandra Sturm, Megan Kuhfeld, Connie Kasari, James T McCracken
BACKGROUND: Research and practice in autism spectrum disorder (ASD) rely on quantitative measures, such as the Social Responsiveness Scale (SRS), for characterization and diagnosis. Like many ASD diagnostic measures, SRS scores are influenced by factors unrelated to ASD core features. This study further interrogates the psychometric properties of the SRS using item response theory (IRT), and demonstrates a strategy to create a psychometrically sound short form by applying IRT results...
May 2, 2017: Journal of Child Psychology and Psychiatry, and Allied Disciplines
https://www.readbyqxmd.com/read/28463992/small-molecule-inhibitors-of-mesotrypsin-from-a-structure-based-docking-screen
#13
Olumide Kayode, Zunnan Huang, Alexei S Soares, Thomas R Caulfield, Zigang Dong, Ann M Bode, Evette S Radisky
PRSS3/mesotrypsin is an atypical isoform of trypsin, the upregulation of which has been implicated in promoting tumor progression. To date there are no mesotrypsin-selective pharmacological inhibitors which could serve as tools for deciphering the pathological role of this enzyme, and could potentially form the basis for novel therapeutic strategies targeting mesotrypsin. A virtual screen of the Natural Product Database (NPD) and Food and Drug Administration (FDA) approved Drug Database was conducted by high-throughput molecular docking utilizing crystal structures of mesotrypsin...
2017: PloS One
https://www.readbyqxmd.com/read/28453195/teen-dating-violence-sexual-harassment-and-bullying-among-middle-school-youth-examining-measurement-invariance-by-gender
#14
Stacey Cutbush, Jason Williams
This study investigated measurement invariance by gender among commonly used teen dating violence (TDV), sexual harassment, and bullying measures. Data were collected from one cohort of seventh-grade middle school students (N = 754) from four schools. Using structural equation modeling, exploratory and confirmatory factor analyses assessed measurement models and tested measurement invariance by gender for aggression measures. Analyses invoked baseline data only. Physical and psychological TDV perpetration measures achieved strict measurement invariance, while bullying perpetration demonstrated partial strict invariance...
December 2016: Journal of Research on Adolescence: the Official Journal of the Society for Research on Adolescence
https://www.readbyqxmd.com/read/28437115/development-and-implementation-of-advanced-fitting-methods-for-the-calculation-of-accurate-molecular-structures
#15
Marco Mendolicchio, Emanuele Penocchio, Daniele Licari, Nicola Tasinato, Vincenzo Barone
The determination of accurate equilibrium molecular structures plays a fundamental role for understanding many physical-chemical properties of molecules, ranging from the precise evaluation of the electronic structure to the analysis of dynamical and environmental effects in tuning their overall behavior. For this purpose the so-called semiexperimental approach, based on a nonlinear least-squares fit of the moments of inertia associated with a set of available isotopologues, allows one to obtain very accurate results, without the unfavorable computational cost characterizing high-level quantum chemical methods...
May 3, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28422350/electronic-g-tensors-in-u-v-complexes-a-computational-study
#16
Helen Moylan, Joseph McDouall
The theory and computation of EPR parameters from first principles has seen a great deal of development over the past two decades. In particular, various techniques for the computation of the electronic g tensor have been implemented in many quantum chemistry packages. These methods have been successfully applied to paramagnetic organic species and transition metal systems. The situation is less well-understood and established in the case of actinide containing molecules and there is a dearth of experimental data available for validation of computations...
April 19, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28419717/ligand-recognition-properties-of-the-vasopressin-v2-receptor-studied-under-qsar-and-molecular-modeling-strategies
#17
Marlet Martínez-Archundia, Brenda Colín-Astudillo, L M Moreno-Vargas, G Ramírez-Galicia, R Garduño-Juárez, O Deeb, Martha C Contreras-Romo, A Quintanar-Stephano, Edgar Abarca-Rojano, José Correa-Basurto
The design of new drugs that target vasopressin 2 receptor (V2R) is of vital importance to develop new therapeutic alternatives to treat diseases such as heart failure, polycystic kidney disease, etc. To get structural insights related to V2R-ligand recognition, we have used a combined approach of docking, molecular dynamics simulations (MD) and quantitative structure-activity relationship (QSAR) to elucidate the detailed interaction of the V2R with 119 of its antagonists. The three-dimensional model of V2R was built by threading methods refining its structure through MD simulations upon which the 119 ligands were subjected to docking studies...
April 17, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28413366/organizational-context-and-capabilities-for-integrating-care-a-framework-for-improvement
#18
Jenna M Evans, Agnes Grudniewicz, G Ross Baker, Walter P Wodchis
BACKGROUND: Interventions aimed at integrating care have become widespread in healthcare; however, there is significant variability in their success. Differences in organizational contexts and associated capabilities may be responsible for some of this variability. PURPOSE: This study develops and validates a conceptual framework of organizational capabilities for integrating care, identifies which of these capabilities may be most important, and explores the mechanisms by which they influence integrated care efforts...
August 31, 2016: International Journal of Integrated Care
https://www.readbyqxmd.com/read/28412404/development-of-human-biotransformation-qsars-and-application-for-pbt-assessment-refinement
#19
Ester Papa, Alessandro Sangion, Jon A Arnot, Paola Gramatica
Toxicokinetics heavily influence chemical toxicity as the result of Absorption, Distribution, Metabolism (Biotransformation) and Elimination (ADME) processes. Biotransformation (metabolism) reactions can lead to detoxification or, in some cases, bioactivation of parent compounds to more toxic chemicals. Moreover, biotransformation has been recognized as a key process determining chemical half-life in an organism and is thus a key determinant for bioaccumulation assessment for many chemicals. This study addresses the development of QSAR models for the prediction of in vivo whole body human biotransformation (metabolism) half-lives measured or empirically-derived for over 1000 chemicals, mainly represented by pharmaceuticals...
April 13, 2017: Food and Chemical Toxicology
https://www.readbyqxmd.com/read/28407140/development-and-testing-of-candidate-items-for-inclusion-in-a-new-rheumatoid-arthritis-stiffness-patient-reported-outcome-measure
#20
Serena Halls, Emma Dures, John R Kirwan, Jon Pollock, Gill Baker, Avis Edmunds, Sarah Hewlett
Objective.: To qualitatively develop and test a set of candidate items for a new RA stiffness patient-reported outcome measure (PROM) that capture the patient perspective. This is an essential first step in PROM development, prior to quantitative development, assessment and validation. Methods.: Focus groups further examined the previously developed stiffness conceptual model and explored the patient perspective regarding stiffness assessment. Data were analysed using thematic analysis...
April 11, 2017: Rheumatology
keyword
keyword
64670
1
2
Fetch more papers »
Fetching more papers... Fetching...
Read by QxMD. Sign in or create an account to discover new knowledge that matter to you.
Remove bar
Read by QxMD icon Read
×

Search Tips

Use Boolean operators: AND/OR

diabetic AND foot
diabetes OR diabetic

Exclude a word using the 'minus' sign

Virchow -triad

Use Parentheses

water AND (cup OR glass)

Add an asterisk (*) at end of a word to include word stems

Neuro* will search for Neurology, Neuroscientist, Neurological, and so on

Use quotes to search for an exact phrase

"primary prevention of cancer"
(heart or cardiac or cardio*) AND arrest -"American Heart Association"