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https://www.readbyqxmd.com/read/28735497/conceptual-dft-analysis-of-the-regioselectivity-of-1-3-dipolar-cycloadditions-nitrones-as-a-case-of-study
#1
Ramón Alain Miranda-Quintana, Marco Martínez González, David Hernández-Castillo, Luis A Montero-Cabrera, Paul W Ayers, Christophe Morell
The regioselectivity of the 1,3-dipolar cycloaddition of a model nitrone with a set of dipolarophiles, presenting diverse electronic effects, is analyzed using conceptual density functional theory (DFT) methods. We deviate from standard approaches based on frontier molecular orbitals and formulations of the local hard/soft acid/base principle and use instead the dual descriptor. A detailed analysis is carried out to determine the influence of the way to calculate the dual descriptor, the computational procedure, basis set and choice of method to condensate the values of this descriptor...
August 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/28735457/impact-of-sentinel-lymph-node-biopsy-by-ultrasound-guided-core-needle-biopsy-for-patients-with-suspicious-node-positive-breast-cancer
#2
Rikiya Nakamura, Naohito Yamamoto, Toshiko Miyaki, Makiko Itami, Nobumitsu Shina, Masayuki Ohtsuka
PURPOSE: The purpose of this study was to investigate the accuracy of preoperative diagnostic tools for axillary lymph nodes (LNs) staging of breast cancer. MATERIALS AND METHODS: A total of 2464 consecutive patients with operable breast cancer were prospectively identified at our institution between April 2012 and March 2017. Patients with suspicious axillary LN of breast cancer were assessed using preoperative ultrasound(US) or computed tomography (CT), underwent fine-needle aspiration cytology (FNA) or core needle biopsy (CNB)...
July 22, 2017: Breast Cancer: the Journal of the Japanese Breast Cancer Society
https://www.readbyqxmd.com/read/28735415/cfd-simulation-of-aerosol-delivery-to-a-human-lung-via-surface-acoustic-wave-nebulization
#3
Morteza Yousefi, Oveis Pourmehran, Mofid Gorji-Bandpy, Kiao Inthavong, Leslie Yeo, Jiyuan Tu
Administration of drug in the form of particles through inhalation is generally preferable in the treatment of respiratory disorders. Conventional inhalation therapy devices such as inhalers and nebulizers, nevertheless, suffer from low delivery efficiencies, wherein only a small fraction of the inhaled drug reaches the lower respiratory tract. This is primarily because these devices are not able to produce a sufficiently fine drug mist that has aerodynamic diameters on the order of a few microns. This study employs computational fluid dynamics to investigate the transport and deposition of the drug particles produced by a new aerosolization technique driven by surface acoustic waves (SAWs) into an in silico lung model geometrically reconstructed using computed tomography scanning...
July 22, 2017: Biomechanics and Modeling in Mechanobiology
https://www.readbyqxmd.com/read/28735414/bone-mechanobiology-in-mice-toward-single-cell-in-vivo-mechanomics
#4
Ariane Scheuren, Esther Wehrle, Felicitas Flohr, Ralph Müller
Mechanically driven bone (re)modeling is a multiscale process mediated through complex interactions between multiple cell types and their microenvironments. However, the underlying mechanisms of how cells respond to mechanical signals are still unclear and are at the focus of the field of bone mechanobiology. Traditionally, this complex process has been addressed by reducing the system to single scales and cell types. It is only recently that more integrative approaches have been established to study bone mechanobiology across multiple scales in which mechanical load at the organ level is related to molecular responses at the cellular level...
July 22, 2017: Biomechanics and Modeling in Mechanobiology
https://www.readbyqxmd.com/read/28735372/a-systematic-review-and-taxonomy-of-published-quality-criteria-related-to-the-evaluation-of-user-facing-ehealth-programs
#5
Amit Baumel, Michael L Birnbaum, Madalina Sucala
The purpose of this review was to identify and classify key criteria concepts related to the evaluation of user-facing eHealth programs. In line with the PRISMA statement methodology, computer searches of relevant databases were conducted for studies published between January 1, 2000 and March 1, 2016 that contained explicit quality criteria related to mHealth and eHealth products. Reference lists of included articles, review articles, and grey literature (e.g., books, websites) were searched for additional sources...
August 2017: Journal of Medical Systems
https://www.readbyqxmd.com/read/28735346/anatomical-relation-between-nasal-septum-deviation-and-oropharynx-volume-in-different-facial-patterns-evaluated-through-cone-beam-computed-tomography
#6
Ana Márcia Viana Wanzeler, Maria Daniela Oliveira Renda, Maria Eduarda de Oliveira Pereira, Sérgio Melo Alves-Junior, Fabricio Mesquita Tuji
INTRODUCTION: The objective of this study was to establish the anatomical relation between nasal septum deviation (NSD) and oropharynx volume in different facial patterns using cone beam computed tomography (CBCT). METHODS: Ninety CBCT examinations were analyzed. InVivoDental software was used to evaluate cephalometric image reconstructions in terms of facial type, determined from cephalometric measurements indicative of growth direction; the presence of NSD was also evaluated...
July 22, 2017: Oral and Maxillofacial Surgery
https://www.readbyqxmd.com/read/28735178/development-of-a-real-time-prediction-model-of-driver-behavior-at-intersections-using-kinematic-time-series-data
#7
Yaoyuan V Tan, Michael R Elliott, Carol A C Flannagan
As connected autonomous vehicles (CAVs) enter the fleet, there will be a long period when these vehicles will have to interact with human drivers. One of the challenges for CAVs is that human drivers do not communicate their decisions well. Fortunately, the kinematic behavior of a human-driven vehicle may be a good predictor of driver intent within a short time frame. We analyzed the kinematic time series data (e.g., speed) for a set of drivers making left turns at intersections to predict whether the driver would stop before executing the turn...
July 20, 2017: Accident; Analysis and Prevention
https://www.readbyqxmd.com/read/28735107/integrative-modelling-of-cellular-assemblies
#8
REVIEW
Agnel Praveen Joseph, Guido Polles, Frank Alber, Maya Topf
A wide variety of experimental techniques can be used for understanding the precise molecular mechanisms underlying the activities of cellular assemblies. The inherent limitations of a single experimental technique often requires integration of data from complementary approaches to gain sufficient insights into the assembly structure and function. Here, we review popular computational approaches for integrative modelling of cellular assemblies, including protein complexes and genomic assemblies. We provide recent examples of integrative models generated for such assemblies by different experimental techniques, especially including data from 3D electron microscopy (3D-EM) and chromosome conformation capture experiments, respectively...
July 20, 2017: Current Opinion in Structural Biology
https://www.readbyqxmd.com/read/28735000/application-of-pharmacometrics-and-quantitative-systems-pharmacology-to-cancer-therapy-the-example-of-luminal-a-breast-cancer
#9
REVIEW
Brett Fleisher, Kayla Andrews, Ashley A Brown, Sihem Ait-Oudhia
Breast cancer (BC) is the most common cancer in women, and the second most frequent cause of cancer-related deaths in women worldwide. It is a heterogeneous disease composed of multiple subtypes with distinct morphologies and clinical implications. Quantitative systems pharmacology (QSP) is an emerging discipline bridging systems biology with pharmacokinetics (PK) and pharmacodynamics (PD) leveraging the systematic understanding of drugs' efficacy and toxicity. Despite numerous challenges in applying computational methodologies for QSP and mechanism-based PK/PD models to biological, physiological, and pharmacological data, bridging these disciplines has the potential to enhance our understanding of complex disease systems such as BC...
July 19, 2017: Pharmacological Research: the Official Journal of the Italian Pharmacological Society
https://www.readbyqxmd.com/read/28734994/distraction-osteogenesis-normalizes-mandibular-body-symphysis-morphology-in-infants-with-robin-sequence
#10
Srinivas M Susarla, Kelly N Evans, Hitesh Kapadia, Nefeli Vasilakou, Mark E Egbert, Richard A Hopper
PURPOSE: To evaluate changes in mandibular morphology in infants with Robin sequence (RS) after mandible distraction osteogenesis (MDO) and compare the post-distraction morphology with that in infants without RS and infants with RS who had not undergone MDO. MATERIALS AND METHODS: Infants with RS treated with MDO were retrospectively evaluated over a 12-year period. All patients had pre-distraction and end-consolidation maxillofacial computed tomograms. Morphologic features of the mandible were divided into ramus and condyle, body and symphysis, and composite measurements...
June 30, 2017: Journal of Oral and Maxillofacial Surgery
https://www.readbyqxmd.com/read/28734953/estimating-relative-mitochondrial-dna-copy-number-using-high-throughput-sequencing-data
#11
Pan Zhang, Brian D Lehmann, David C Samuels, Shilin Zhao, Ying-Yong Zhao, Yu Shyr, Yan Guo
We hypothesize that the relative mitochondria copy number (MTCN) can be estimated by comparing the abundance of mitochondrial DNA to nuclear DNA reads using high throughput sequencing data. To test this hypothesis, we examined relative MTCN across 13 breast cancer cell lines using the RT-PCR based NovaQUANT Human Mitochondrial to Nuclear DNA Ratio Kit as the gold standard. Six distinct computational approaches were used to estimate the relative MTCN in order to compare to the RT-PCR measurements. The results demonstrate that relative MTCN correlates well with the RT-PCR measurements using exome sequencing data, but not RNA-seq data...
July 19, 2017: Genomics
https://www.readbyqxmd.com/read/28734923/diagnostic-accuracy-of-coronary-ct-angiography-for%C3%A2-the-evaluation-of-bioresorbable-vascular-scaffolds
#12
Carlos Collet, Bernard Chevalier, Angel Cequier, Jean Fajadet, Marcello Dominici, Steffen Helqvist, A J Van Boven, Dariusz Dudek, Dougal McClean, Manuel Almeida, Jan J Piek, Erhan Tenekecioglu, Antonio Bartorelli, Stephan Windecker, Patrick W Serruys, Yoshinobu Onuma
OBJECTIVES: To assess the diagnostic accuracy of coronary computed tomography angiography (CTA) for bioresorbable vascular scaffold (BVS) evaluation. BACKGROUND: Coronary CTA has emerged as a noninvasive method to evaluate patients with suspected or established coronary artery disease. The diagnostic accuracy of coronary CTA to evaluate angiographic outcomes after BVS implantation has not been well established. METHODS: In the ABSORB II (A Bioresorbable Everolimus-Eluting Scaffold Versus a Metallic Everolimus-Eluting Stent II) study, patients were randomized either to receive treatment with the BVS or everolimus-eluting metallic stent...
July 13, 2017: JACC. Cardiovascular Imaging
https://www.readbyqxmd.com/read/28734900/molecular-imaging-in-stem-cell-based-therapies-of-cardiac-diseases
#13
REVIEW
Xiang Li, Marcus Hacker
In the past 15years, despite regenerative medicine has shown great potential for cardiovascular diseases, the outcome and safety of stem cell transplantation has shown controversial results in the published literature. Medical imaging might be useful for monitoring and quantification transplanted cells within the heart and to serially characterize the effects of stem cell therapy of the myocardium. From the multiple available noninvasive imaging techniques, magnetic resonance imaging and nuclear imaging by positron (PET) or single photon emission computer tomography (SPECT) are the most used clinical approaches to follow the fate of transplanted stem cells in vivo...
July 19, 2017: Advanced Drug Delivery Reviews
https://www.readbyqxmd.com/read/28734891/ct-defined-prosthesis-patient-mismatch-downgrades-frequency-and-severity-and%C3%A2-demonstrates-no-association-with-adverse-outcomes-after-tavr
#14
John Mooney, Stephanie L Sellers, Phillip Blanke, Philippe Pibarot, Rebecca T Hahn, Danny Dvir, Pamela S Douglas, Neil J Weissman, Susheel K Kodali, Vinod H Thourani, Hasan Jilaihawi, Omar Khalique, Craig R Smith, Shaw Hua Kueh, Mickael Ohana, Romi Grover, Christopher Naoum, Aaron Crowley, Wael A Jaber, Maria C Alu, Rupa Parvataneni, Michael Mack, John G Webb, Martin B Leon, Jonathon A Leipsic
OBJECTIVES: This study sought to determine if indexed effective orifice area (EOAi), using left ventricular outflow tract measured from computed tomography (EOAiCT), reclassified prosthesis-patient mismatch (PPM) compared with conventional echocardiogram-defined measurements (EOAiTTE). BACKGROUND: PPM does not predict mortality following transcatheter aortic valve replacement (TAVR). However, it is unknown if the EOAiCT of the left ventricular outflow tract improves risk stratification...
July 13, 2017: JACC. Cardiovascular Interventions
https://www.readbyqxmd.com/read/28734873/a-computational-fluid-structure-interaction-analysis-of-coronary-y-grafts
#15
Bruno Guerciotti, Christian Vergara, Sonia Ippolito, Alfio Quarteroni, Carlo Antona, Roberto Scrofani
Coronary artery disease is one of the leading causes of death worldwide. The stenotic coronary vessels are generally treated with coronary artery bypass grafts (CABGs), which can be either arterial (internal mammary artery, radial artery) or venous (saphenous vein). However, the different mechanical properties of the graft can influence the outcome of the procedure in terms of risk of restenosis and subsequent graft failure. In this paper, we perform a computational fluid-structure interaction (FSI) analysis of patient-specific multiple CABGs (Y-grafts) with the aim of better understanding the influence of the choice of bypass (arterial vs venous) on the risk of graft failure...
July 19, 2017: Medical Engineering & Physics
https://www.readbyqxmd.com/read/28734778/diagnostic-value-of-18-f-fdg-pet-ct-for-the-follow-up-and-restaging-of-soft-tissue-sarcomas-in-adults
#16
T W Kassem, O Abdelaziz, S Emad-Eldin
PURPOSE: The purpose of this study was to evaluate the clinical utility of 2-[(18)F] fluoro-2-deoxy-D-glucose ((18)FDG) positron emission tomography (PET)/computed tomography (CT) ((18)F-FDG-PET/CT) in the follow-up of adult patients with soft tissue sarcomas. MATERIALS AND METHODS: We prospectively evaluated 37 consecutive patients with known soft tissue sarcoma with (18)F-FDG-PET/CT examination for suspected recurrence of disease. They were 21 men and 16 women with a mean age of 49...
July 19, 2017: Diagnostic and Interventional Imaging
https://www.readbyqxmd.com/read/28734777/inhibitor-mechanisms-in-the-s1-binding-site-of-the-dopamine-transporter-defined-by-multi-site-molecular-tethering-of-photoactive-cocaine-analogs
#17
Danielle Krout, Akula Bala Pramod, Rejwi Acharya Dahal, Michael J Tomlinson, Babita Sharma, James D Foster, Mu-Fa Zou, Comfort Boatang, Amy Hauck Newman, John R Lever, Roxanne A Vaughan, L Keith Henry
Dopamine transporter (DAT) blockers like cocaine and many other abused and therapeutic drugs bind and stabilize an inactive form of the transporter inhibiting reuptake of extracellular dopamine (DA). The resulting increases in DA lead to the ability of these drugs to induce psychomotor alterations and addiction, but paradoxical findings in animal models indicate that not all DAT antagonists induce cocaine-like behavioral outcomes. How this occurs is not known, but one possibility is that uptake inhibitors may bind at multiple locations or in different poses to stabilize distinct conformational transporter states associated with differential neurochemical endpoints...
July 19, 2017: Biochemical Pharmacology
https://www.readbyqxmd.com/read/28734753/cranial-bone-structure-in-children-with-sagittal-craniosynostosis-relationship-with-surgical-outcomes
#18
Naiara Rodriguez-Florez, Amel Ibrahim, J Ciaran Hutchinson, Alessandro Borghi, Greg James, Owen J Arthurs, Patrizia Ferretti, David Dunaway, Silvia Schievano, N U Owase Jeelani
BACKGROUND: While spring-assisted cranioplasty has become a widespread technique to correct scaphocephaly in children with sagittal synostosis, predicting head shape changes induced by the gradual opening of the springs remains challenging. This study aimed to explore the role of cranial bone structure on surgical outcomes. METHODS: Patients with isolated sagittal synostosis undergoing spring-assisted cranioplasty at GOSH (London, UK) were recruited (n = 18, age: 3-8 months)...
June 27, 2017: Journal of Plastic, Reconstructive & Aesthetic Surgery: JPRAS
https://www.readbyqxmd.com/read/28734747/retroperitoneal-fibrosis-associated-with-immunoglobulin-g4-related-disease-in-the-differential-diagnosis-in-retroperitoneal-tumors-case-report
#19
Gabriela Ruiz Mar, Óscar E Cárdenas Serrano, Jorge Roldan García, A Cañavera-Constantino, Víctor M Menéndez Trejo, Óscar Chapa Azuela
The patient was a 55-year-old woman with a 4-month history of pain in left flank that irradiated to the lumbar region. Computed tomography revealed a cystic tumor in the retroperitoneal region that compresses the ureter and left renal pelvis in contact with pancreatic body and tail. Surgery was performed and the definitive pathological report diagnosed nodular retroperitoneal fibrosis associated with IgG4; Ki67-positive in germinal centers (5%) and IgG4-positive (40 plasma cells in 3 fields of 40x) by immunohistochemistry...
July 19, 2017: Reumatología Clinica
https://www.readbyqxmd.com/read/28734700/predicting-muscle-forces-during-the-propulsion-phase-of-single-leg-triple-hop-test
#20
Felipe Costa Alvim, Paulo Roberto Garcia Lucareli, Luciano Luporini Menegaldo
Functional biomechanical tests allow the assessment of musculoskeletal system impairments in a simple way. Muscle force synergies associated with movement can provide additional information for diagnosis. However, such forces cannot be directly measured noninvasively. This study aims to estimate muscle activations and forces exerted during the preparation phase of the single leg triple hop test. Two different approaches were tested: static optimization (SO) and computed muscle control (CMC). As an indirect validation, model-estimated muscle activations were compared with surface electromyography (EMG) of selected hip and thigh muscles...
July 15, 2017: Gait & Posture
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