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https://www.readbyqxmd.com/read/29149556/evaluating-force-field-london-dispersion-coefficients-using-the-exchange-hole-dipole-moment-model
#1
Mohamad Mohebifar, Erin R Johnson, Christopher N Rowley
London dispersion interactions play an integral role in materials science and biophysics. Force fields for atomistic molecular simulations typically represent dispersion interactions by the 12-6 Lennard-Jones potential, using empirically-determined parameters. These parameters are generally underdetermined and there is no straightforward way to test if they are physically realistic. Alternatively, the exchange-hole dipole moment (XDM) model from density-functional theory predicts atomic and molecular London dispersion coefficients from first principles, providing an innovative strategy to validate the dispersion terms of molecular-mechanical force fields...
November 17, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/29148112/big-data-and-data-science-in-healthcare-what-nurses-and-midwives-need-to-know
#2
EDITORIAL
Siobhan O'Connor
The evolution of technology in contemporary society has been accelerating in recent decades, with smaller, more interconnected hardware devices and software applications becoming the norm. As desktop computing paved the way for mobile platforms, which are now transitioning to wearable devices and other sensors, it is inevitable these electronic tools will advance into the realm of nanotechnology and biotechnology in the years to come. As the proliferation of information and communication technology continues it has led to a tsunami of digital data (Bates et al, 2014), which is being collected on many aspects of life...
November 17, 2017: Journal of Clinical Nursing
https://www.readbyqxmd.com/read/29147562/cognitive-computing-and-escience-in-health-and-life-science-research-artificial-intelligence-and-obesity-intervention-programs
#3
REVIEW
Thomas Marshall, Tiffiany Champagne-Langabeer, Darla Castelli, Deanna Hoelscher
Objective: To present research models based on artificial intelligence and discuss the concept of cognitive computing and eScience as disruptive factors in health and life science research methodologies. Methods: The paper identifies big data as a catalyst to innovation and the development of artificial intelligence, presents a framework for computer-supported human problem solving and describes a transformation of research support models. This framework includes traditional computer support; federated cognition using machine learning and cognitive agents to augment human intelligence; and a semi-autonomous/autonomous cognitive model, based on deep machine learning, which supports eScience...
December 2017: Health Information Science and Systems
https://www.readbyqxmd.com/read/29146658/views-of-commissioners-managers-and-healthcare-professionals-on-the-nhs-health-check-programme-a-systematic-review
#4
Katie Mills, Emma Harte, Adam Martin, Calum MacLure, Simon J Griffin, Jonathan Mant, Catherine Meads, Catherine L Saunders, Fiona M Walter, Juliet A Usher-Smith
OBJECTIVE: To synthesise data concerning the views of commissioners, managers and healthcare professionals towards the National Health Service (NHS) Health Check programme in general and the challenges faced when implementing it in practice. DESIGN: A systematic review of surveys and interview studies with a descriptive analysis of quantitative data and thematic synthesis of qualitative data. DATA SOURCES: An electronic literature search of MEDLINE, Embase, Health Management Information Consortium, Cumulative Index of Nursing and Allied Health Literature, Global Health, PsycInfo, Web of Science, OpenGrey, the Cochrane Library, NHS Evidence, Google Scholar, Google, ClinicalTrials...
November 15, 2017: BMJ Open
https://www.readbyqxmd.com/read/29145271/tug1-spry4-it1-and-hulc-as-valuable-prognostic-biomarkers-of-survival-in-cancer-a-prisma-compliant-meta-analysis
#5
Yucheng Zhong, Zhicong Chen, Shuyuan Guo, Xinhui Liao, Haibiao Xie, Yien Zheng, Bin Cai, Peixian Huang, Yuhan Liu, Qun Zhou, Yuchen Liu, Weiren Huang
BACKGROUND: Long noncoding RNAs (LncRNAs) are involved in the development and progression of various cancers. Accumulating evidences indicated that expression of lncRNAs was related to the prognosis of tumors. METHODS: Here, 3 well-known lncRNAs associated with cancer were gathered to prove the potential role of lncRNAs as novel predictors of survival in human cancer. This meta-analysis collected all eligible studies about TUG1, SPRY4-IT1, and HULC and explored the relationship between lncRNAs expression and lymph node metastasis (LNM) or overall survival (OS)...
November 2017: Medicine (Baltimore)
https://www.readbyqxmd.com/read/29144758/on-the-density-dependence-of-the-integral-equation-coarse-graining-effective-potential
#6
Mohammadhasan Dinpajooh, Marina Giuseppina Guenza
Coarse-graining (CG) procedures provide computationally efficient methods for investigating the corresponding long time- and length-scale processes. In the bottom-up approaches, the effective interactions between the CG sites is obtained using the information from the atomistic simulations, but reliable CG procedures are required to preserve the structure and thermodynamics. In this regard, the integral equation coarse-graining (IECG) method is a promising approach that uses the first-principles Ornstein-Zernike equation in liquid state theory to determine the effective potential between CG sites...
November 16, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/29144453/computer-science-visionary-of-virtual-reality
#7
Aldo Faisal
No abstract text is available yet for this article.
November 15, 2017: Nature
https://www.readbyqxmd.com/read/29139247/-systematic-review-on-safety-of-xianling-gubao-capsule
#8
Yi-Li Zhang, Xing Liao, Fu-Mei Liu, Gui-Qian Wang, Yan-Ming Xie
To systemically evaluate the safety of Xianling Gubao capsule after launching. Computer retrieval of Medline, EMbase, the Web of Science, Clinical Trials. gov, the Cochrane Library, CNKI, VIP, WanFang Data and CBM was conducted to collect information on all the research types of Xianling Gubao capsule. The literature was screened according to inclusion and exclusion criteria, and the quality of the studies was assessed according to the internationally accepted quality evaluation standards for data extraction and analysis...
August 2017: Zhongguo Zhong Yao za Zhi, Zhongguo Zhongyao Zazhi, China Journal of Chinese Materia Medica
https://www.readbyqxmd.com/read/29138947/a-posteriori-metadata-from-automated-provenance-tracking-integration-of-aiida-and-tcod
#9
Andrius Merkys, Nicolas Mounet, Andrea Cepellotti, Nicola Marzari, Saulius Gražulis, Giovanni Pizzi
In order to make results of computational scientific research findable, accessible, interoperable and re-usable, it is necessary to decorate them with standardised metadata. However, there are a number of technical and practical challenges that make this process difficult to achieve in practice. Here the implementation of a protocol is presented to tag crystal structures with their computed properties, without the need of human intervention to curate the data. This protocol leverages the capabilities of AiiDA, an open-source platform to manage and automate scientific computational workflows, and the TCOD, an open-access database storing computed materials properties using a well-defined and exhaustive ontology...
November 14, 2017: Journal of Cheminformatics
https://www.readbyqxmd.com/read/29138506/diagnostic-performance-of-susceptibility-weighted-magnetic-resonance-imaging-for-the-detection-of-calcifications-a-systematic-review-and-meta-analysis
#10
Lisa C Adams, Keno Bressem, Sarah Maria Böker, Yi-Na Yvonne Bender, Dominik Nörenberg, Bernd Hamm, Marcus R Makowski
Since its introduction, susceptibility-weighted-magnetic resonance imaging (SW-MRI) has shown the potential to overcome the insensitivity of MRI to calcification. Previous studies reporting the diagnostic performance of SW-MRI and magnetic resonance imaging (MRI) for the detection of calcifications are inconsistent and based on single-institution designs. To our knowledge, this is the first meta-analysis on SW-MRI, determining the potential of SW-MRI to detect calcifications. Two independent investigators searched MEDLINE, EMBASE and Web of Science for eligible diagnostic accuracy studies, which were published until March 24, 2017 and investigated the accuracy of SW-MRI to detect calcifications, using computed tomography (CT) as a reference...
November 14, 2017: Scientific Reports
https://www.readbyqxmd.com/read/29138317/reviewer-bias-in-single-versus-double-blind-peer-review
#11
Andrew Tomkins, Min Zhang, William D Heavlin
Peer review may be "single-blind," in which reviewers are aware of the names and affiliations of paper authors, or "double-blind," in which this information is hidden. Noting that computer science research often appears first or exclusively in peer-reviewed conferences rather than journals, we study these two reviewing models in the context of the 10th Association for Computing Machinery International Conference on Web Search and Data Mining, a highly selective venue (15.6% acceptance rate) in which expert committee members review full-length submissions for acceptance...
November 14, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/29137544/effect-of-aerobic-training-on-peak-oxygen-uptake-among-seniors-aged-70-or-over-a-meta-analysis-of-randomized-controlled-trials
#12
Walid Bouaziz, Lukshe Kanagaratnam, Thomas Vogel, Elise Schmitt, Moustapha Dramé, Georges Kaltenbach, Bernard Geny, Pierre Olivier Lang
Older adults undergo a progressive decline in cardiorespiratory fitness and functional capacity. This lower peak oxygen uptake (VO2peak) level is associated with increased risk of frailty, dependency, loss of autonomy, and mortality from all causes. Regular physical activity and particularly aerobic training (AT) has been shown to contribute to better and healthy ageing. We conducted a meta-analysis in order to measure the exact benefit of AT on VO2peak in seniors aged 70 years or over. A comprehensive, systematic database search for manuscripts was performed in Embase, Medline, PubMed Central, ScienceDirect, Scopus, and Web of Science using key words...
November 14, 2017: Rejuvenation Research
https://www.readbyqxmd.com/read/29133926/genetic-programs-can-be-compressed-and-autonomously-decompressed-in-live-cells
#13
Nicolas Lapique, Yaakov Benenson
Fundamental computer science concepts have inspired novel information-processing molecular systems in test tubes (1-13) and genetically encoded circuits in live cells (14-21) . Recent research has shown that digital information storage in DNA, implemented using deep sequencing and conventional software, can approach the maximum Shannon information capacity (22) of two bits per nucleotide (23) . In nature, DNA is used to store genetic programs, but the information content of the encoding rarely approaches this maximum (24) ...
November 13, 2017: Nature Nanotechnology
https://www.readbyqxmd.com/read/29132631/success-or-failure-of-hospital-information-systems-of-public-hospitals-affiliated-with-zahedan-university-of-medical-sciences-a-cross-sectional-study-in-the-southeast-of-iran
#14
Jahanpour Alipour, Afsaneh Karimi, Saeid Ebrahimi, Fatemeh Ansari, Yousef Mehdipour
INTRODUCTION: After implementation, evaluation of hospital information systems (HISs) is critical to ensure the fulfillment of the system goals. This study aimed to assess the success or failure of HISs in public hospitals affiliated with Zahedan University of Medical Sciences. MATERIALS AND METHODS: A cross-sectional descriptive and analytic study was performed in 2016. The study population comprised IT and HIS authorities and hospital information system users...
December 2017: International Journal of Medical Informatics
https://www.readbyqxmd.com/read/29132120/rna-based-dynamic-genetic-controllers-development-strategies-and-applications
#15
REVIEW
Sungho Jang, Sungyeon Jang, Jina Yang, Sang Woo Seo, Gyoo Yeol Jung
Dynamic regulation of gene expression in response to various molecules is crucial for both basic science and practical applications. RNA is considered an attractive material for creating dynamic genetic controllers because of its specific binding to ligands, structural flexibility, programmability, and small size. Here, we review recent advances in strategies for developing RNA-based dynamic controllers and applications. First, we describe studies that re-engineered natural riboswitches to generate new dynamic controllers...
November 10, 2017: Current Opinion in Biotechnology
https://www.readbyqxmd.com/read/29131508/an-interactive-computer-lab-of-the-galvanic-cell-for-students-in-biochemistry
#16
Emma Ahlstrand, Antoine Buetti-Dinh, Ran Friedman
We describe an interactive module that can be used to teach basic concepts in electrochemistry and thermodynamics to first year natural science students. The module is used together with an experimental laboratory and improves the students' understanding of thermodynamic quantities such as Δr G, Δr H, and Δr S that are calculated but not directly measured in the lab. We also discuss how new technologies can substitute some parts of experimental chemistry courses, and improve accessibility to course material...
November 13, 2017: Biochemistry and Molecular Biology Education
https://www.readbyqxmd.com/read/29131228/3d-printing-in-chemical-engineering-and-catalytic-technology-structured-catalysts-mixers-and-reactors
#17
REVIEW
Cesar Parra-Cabrera, Clement Achille, Simon Kuhn, Rob Ameloot
Computer-aided fabrication technologies combined with simulation and data processing approaches are changing our way of manufacturing and designing functional objects. Also in the field of catalytic technology and chemical engineering the impact of additive manufacturing, also referred to as 3D printing, is steadily increasing thanks to a rapidly decreasing equipment threshold. Although still in an early stage, the rapid and seamless transition between digital data and physical objects enabled by these fabrication tools will benefit both research and manufacture of reactors and structured catalysts...
November 13, 2017: Chemical Society Reviews
https://www.readbyqxmd.com/read/29130079/enabling-machine-learning-in-critical-care
#18
Tom J Pollard, Leo Anthony Celi
Critical care units are home to some of the most sophisticated patient technology within hospitals. In parallel, the field of machine learning is advancing rapidly and increasingly touching our lives. To facilitate the adoption of machine learning approaches in critical care, we must become better at sharing and integrating data. Greater emphasis on collaboration- outside the traditional "multidisciplinary" realm and into the engineering, mathematical, and computer sciences-will help us to achieve this. Meanwhile, those at the forefront of the health data revolution must earn and maintain society's trust and demonstrate that data sharing and reuse is a necessary step to improve patient care...
2017: ICU Manag Pract
https://www.readbyqxmd.com/read/29129231/the-association-between-the-index-of-nutritional-quality-inq-and-breast-cancer-and-the-evaluation-of-nutrient-intake-of-breast-cancer-patients-a-case-control-study
#19
Farhad Vahid, Mahshid Hatami, Mahya Sadeghi, Fatemeh Ameri, Zeinab Faghfoori, Sayed Hossein Davoodi
OBJECTIVE: Breast cancer (BrCa) is the most frequently diagnosed cancer among females and second cancer after lung cancer in many societies. In Iran, the risk for BrCa is 1 in 35 and each year, 8000 new patients have been diagnosed with BrCa. Studies have shown that dietary components are implicated in the etiology of BrCa. The Index of Nutritional Quality (INQ) is a method of quantitative and qualitative analysis of single foods, meals, and diets. The aim of this study was to determine the usefulness of INQs in predicting BrCa risk...
January 2018: Nutrition
https://www.readbyqxmd.com/read/29128716/smartphone-based-bioanalytical-and-diagnosis-applications-a-review
#20
REVIEW
Suvardhan Kanchi, Myalowenkosi I Sabela, Phumlane Selby Mdluli, Inamuddin, Krishna Bisetty
A smartphone is a facile, handy-analytical device that makes our lives comfortable and stress-free in terms of health care diagnostic assessments. Due to recent advancements in the technology and the introduction of user friendly operating systems and applications, the smartphones have replaced laptops and desktop computers. Taking this fact into account, researchers have designed sensing systems which are more compatible with smartphones. Consequently, these devices are attracting the attention of researchers from fields such as telemedicine, biotechnology, chemical sciences and environmental sciences...
November 6, 2017: Biosensors & Bioelectronics
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