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https://www.readbyqxmd.com/read/28531346/projector-augmented-wave-method-incorporated-into-gauss-type-atomic-orbital-based-density-functional-theory
#1
Xiao-Gen Xiong, Takeshi Yanai
The Projector Augmented Wave (PAW) method developed by Blochl is well recognized as an efficient, accurate pseudopotential approach in solid-state density functional theory (DFT) calculations with plane-wave basis. Here we present an approach to incorporate the PAW method into the Gauss-type function (GTF) based DFT implementation, which is widely used for molecular quantum chemistry calculations. The nodal and high-exponent GTF components of valence molecular orbitals (MOs) are removed or pseudized by the ultrasoft PAW treatment, while there is elaborate transparency to construct accurate and well-controlled pseudopotential from all-electron atomic description and to reconstruct all-electron form of valence MOs from the pseudo MOs...
May 22, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28530806/photoluminescent-hybrids-of-cellulose-nanocrystals-and-carbon-quantum-dots-as-cytocompatible-probes-for-in-vitro-bio-imaging
#2
Jiaqi Guo, Dongfei Liu, Ilari Filpponen, Leena-Sisko Johansson, Jani-Markus Malho, Sakeena Quraishi, Falk Liebner, Hélder A Santos, Orlando J Rojas
We present an approach to construct biocompatible and photoluminescent hybrid materials comprised of carbon quantum dots (CQD) and TEMPO-oxidized cellulose nanocrystals (TO-CNC). First, the amino-functionalized carbon quantum dots (NH2-CQD) were synthesized using a simple microwave method and the TO-CNCs were prepared by hydrochloric acid (HCl) hydrolysis followed by TEMPO-mediated oxidation. The conjugation of NH2-CQD and TO-CNC was conducted via carbodiimide-assisted coupling chemistry. The synthesized TO-CNC@CQD hybrid nanomaterials were characterized using X-ray photoelectron spectroscopy, cryo-transmittance electron microscopy, confocal microscopy and fluorescence spectroscopy...
May 22, 2017: Biomacromolecules
https://www.readbyqxmd.com/read/28530540/novel-n-mustard-benzimidazoles-benzothiazoles-hybrids-synthesis-and-anticancer-evaluation
#3
Dilip P Detroja, Tai-Lin Chen, Yi-Wen Lin, Tsai-Yi Yen, Ming-Hsi Wu, Tung-Hu Tsai, Krunal Maheriya, Rajesh Kakadiya, Te-Chang Lee, Anamik Shah, Tsann-Long Su
BACKGROUND: Bendamustine, an N-mustard-benzoimidazole hybrid conjugate, was recently approved for the treatment of chronic lymphocytic leukemia. However, the short half-life of bendamustine may limit its clinical applications. OBJECTIVE: The purpose of this study is to design and synthesize compounds with a more favorable pharmacokinetic profile. METHODS: We synthesized a series of hybrid molecules comprising a phenyl N-mustard moiety and benzothiazole or benzimidazole scaffold linked via an ureido linker and evaluated their antitumor activity and plasma stability...
May 22, 2017: Anti-cancer Agents in Medicinal Chemistry
https://www.readbyqxmd.com/read/28527506/technology-enabled-population-health-management-two-communities-use-of-an-electronic-care-alert-system
#4
REVIEW
Todd Rowland, Jill Nielsen-Farrell, Kathy Church, Barbara Riddell
Population health management is an approach to improve the health outcomes of a specific group of people, such as frequent users of the emergency department or those at high-risk for hospital admissions. When combined with quality improvement strategies, the targeted application of health information exchange and health information technology (health IT) can swiftly move health care systems and providers from basic to advanced population health management. One such tool is an electronic alert system (alert system), which informs a provider or site about a patient's visit to the emergency department or hospital admission on a daily basis...
May 2017: PM & R: the Journal of Injury, Function, and Rehabilitation
https://www.readbyqxmd.com/read/28527379/diagnosing-water-security-in-the-rural-north-with-an-environmental-security-framework
#5
Henry J F Penn, Philip A Loring, William E Schnabel
This study explores the nature of water security challenges in rural Alaska, using a framework for environmental security that entails four interrelated concepts: availability, access, utility, and stability of water resources. Many researchers and professionals agree that water insecurity is a problem in rural Alaska, although the scale and nature of the problem is contested. Some academics have argued that the problem is systemic, and rooted in an approach to water security by the state that prioritizes economic concerns over public health concerns...
May 17, 2017: Journal of Environmental Management
https://www.readbyqxmd.com/read/28526241/-guidelines-for-prevention-detection-and-management-of-hyperbilirubinaemia-in-newborns-of-35-or-more-weeks-of-gestation
#6
María Dolores Sánchez-Redondo Sánchez-Gabriel, José Luis Leante Castellanos, Isabel Benavente Fernández, Alejandro Pérez Muñuzuri, Segundo Rite Gracia, Cesar W Ruiz Campillo, Ester Sanz López, Manuel Sánchez Luna
Hyperbilirubinaemia is one of the most frequent causes of hospital readmission during the first week of life. Its detection is still a big challenge, mainly due to the early discharge from the hospital that can be associated with a delay of the diagnosis. The identification of those newborns at risk of developing significant hyperbilirubinaemia is one of the main priorities in the public health care system. An approach to the management of newborn jaundice is presented in this article, following the recommendations based on the medical evidence and on the opinion of the Standards Committee of the Spanish Society of Neonatology...
May 16, 2017: Anales de Pediatría: Publicación Oficial de la Asociación Española de Pediatría (A.E.P.)
https://www.readbyqxmd.com/read/28524616/how-to-implement-live-video-recording-in-the-clinical-environment-a-practical-guide-for-clinical-services
#7
Adam Lloyd, Alistair Dewar, Simon Edgar, Dave Caesar, Paul Gowens, Gareth Clegg
BACKGROUND: The use of video in healthcare is becoming more common, particularly in simulation and educational settings. However, video recording live episodes of clinical care is far less routine. AIM: To provide a practical guide for clinical services to embed live video recording. MATERIALS AND METHODS: Using Kotter's 8-step process for leading change, we provide a 'how to' guide to navigate the challenges required to implement a continuous video-audit system based on our experience of video recording in our emergency department resuscitation rooms...
May 19, 2017: International Journal of Clinical Practice
https://www.readbyqxmd.com/read/28520720/identification-of-human-short-introns
#8
Emmanuel L Abebrese, Syed H Ali, Zachary R Arnold, Victoria M Andrews, Katharine Armstrong, Lindsay Burns, Hannah R Crowder, R Thomas Day, Daniel G Hsu, Katherine Jarrell, Grace Lee, Yi Luo, Daphine Mugayo, Zain Raza, Kyle Friend
Canonical pre-mRNA splicing requires snRNPs and associated splicing factors to excise conserved intronic sequences, with a minimum intron length required for efficient splicing. Non-canonical splicing-intron excision without the spliceosome-has been documented; most notably, some tRNAs and the XBP1 mRNA contain short introns that are not removed by the spliceosome. There have been some efforts to identify additional short introns, but little is known about how many short introns are processed from mRNAs. Here, we report an approach to identify RNA short introns from RNA-Seq data, discriminating against small genomic deletions...
2017: PloS One
https://www.readbyqxmd.com/read/28520495/an-approach-to-assess-the-burden-of-work-related-injury-disease-and-distress
#9
Paul A Schulte, Rene Pana-Cryan, Teresa Schnorr, Anita L Schill, Rebecca Guerin, Sarah Felknor, Gregory R Wagner
The true burden (morbidity, mortality, disability, cost, pain, distress) of occupational and work-related diseases and injuries is unknown, and what is reported as burden is significantly underestimated. This underestimation affects the way decision-makers view investments in research and worker protection, which in turn has a substantial impact on national welfare and public health. To better describe the societal and individual burdens of occupational and work-related diseases and injuries, we propose an approach to gauge what is known about burden and where new assessments may be made...
May 18, 2017: American Journal of Public Health
https://www.readbyqxmd.com/read/28514521/combining-frozen-density-embedding-with-the-conductor-like-screening-model-using-lagrangian-techniques-for-response-properties
#10
Nils Schieschke, Roberto Di Remigio, Luca Frediani, Johannes Heuser, Sebastian Höfener
We present the explicit derivation of an approach to the multiscale description of molecules in complex environments that combines frozen-density embedding (FDE) with continuum solvation models, in particular the conductor-like screening model (COSMO). FDE provides an explicit atomistic description of molecule-environment interactions at reduced computational cost, while the outer continuum layer accounts for the effect of long-range isotropic electrostatic interactions. Our treatment is based on a variational Lagrangian framework, enabling rigorous derivations of ground- and excited-state response properties...
May 17, 2017: Journal of Computational Chemistry
https://www.readbyqxmd.com/read/28513203/automating-the-incremental-evolution-of-controllers-for-physical-robots
#11
Andrés Faíña, Lars Toft Jacobsen, Sebastian Risi
Evolutionary robotics is challenged with some key problems that must be solved, or at least mitigated extensively, before it can fulfill some of its promises to deliver highly autonomous and adaptive robots. The reality gap and the ability to transfer phenotypes from simulation to reality constitute one such problem. Another lies in the embodiment of the evolutionary processes, which links to the first, but focuses on how evolution can act on real agents and occur independently from simulation, that is, going from being, as Eiben, Kernbach, & Haasdijk [2012, p...
May 17, 2017: Artificial Life
https://www.readbyqxmd.com/read/28507686/gas-confinement-in-compartmentalized-coordination-polymers-for-highly-selective-sorption
#12
Mónica Giménez-Marqués, Néstor Calvo Galve, Miguel Palomino, Susana Valencia, Fernando Rey, Germán Sastre, Iñigo J Vitórica-Yrezábal, Mónica Jiménez-Ruiz, J Alberto Rodríguez-Velamazán, Miguel A González, José L Jordá, Eugenio Coronado, Guillermo Mínguez Espallargas
Discrimination between different gases is an essential aspect for industrial and environmental applications involving sensing and separation. Several classes of porous materials have been used in this context, including zeolites and more recently MOFs. However, to reach high selectivities for the separation of gas mixtures is a challenging task that often requires the understanding of the specific interactions established between the porous framework and the gases. Here we propose an approach to obtain an enhanced selectivity based on the use of compartmentalized coordination polymers, named CCP-1 and CCP-2, which are crystalline materials comprising isolated discrete cavities...
April 1, 2017: Chemical Science
https://www.readbyqxmd.com/read/28505759/description-of-order-disorder-transitions-based-on-the-phase-field-crystal-model
#13
Yunhao Huang, Jincheng Wang, Zhijun Wang, Junjie Li, Can Guo
Order-disorder transition is an attractive topic in the research field of phase transformation. However, how to describe order-disorder transitions on atomic length scales and diffusional time scales is still challenging. Inspired from high-resolution transmission electron microscopy, we proposed an approach to describe ordered structures by introducing an order parameter into the original phase-field-crystal model to reflect the atomic potential distribution. This new order parameter contains information about kinds of atoms, showing that different kinds of sublattices in ordered structures can be distinguished by the amplitude of the order parameter...
April 2017: Physical Review. E
https://www.readbyqxmd.com/read/28505580/factors-affecting-perceived-change-in-physical-activity-in-pregnancy
#14
Astrid Merkx, Marlein Ausems, Luc Budé, Raymond de Vries, Marianne J Nieuwenhuijze
OBJECTIVE: reduction of physical activity (PA) during pregnancy is common but undesirable, as it is associated with negative outcomes, including excessive gestational weight gain. Our objective was to explore changes in five types of activity that occurred during pregnancy and the behavioural determinants of the reported changes in PA. DESIGN: we performed a secondary analysis of a cross sectional survey that was constructed using the ASE-Model - an approach to identifying the factors that drive behaviour change that focuses on Attitude, Social influence, and self-Efficacy...
May 9, 2017: Midwifery
https://www.readbyqxmd.com/read/28504793/generating-single-metalloprotein-crystals-in-well-defined-redox-states-electrochemical-control-combined-with-infrared-imaging-of-a-nife-hydrogenase-crystal
#15
P A Ash, S B Carr, H A Reeve, A Skorupskaitė, J S Rowbotham, R Shutt, M D Frogley, R M Evans, G Cinque, F A Armstrong, K A Vincent
We describe an approach to generating and verifying well-defined redox states in metalloprotein single crystals by combining electrochemical control with synchrotron infrared microspectroscopic imaging. For NiFe hydrogenase 1 from Escherichia coli we demonstrate fully reversible and uniform electrochemical reduction from the oxidised inactive to the fully reduced state, and temporally resolve steps during this reduction.
May 15, 2017: Chemical Communications: Chem Comm
https://www.readbyqxmd.com/read/28504643/exploiting-neurovascular-coupling-a-bayesian-sequential-monte-carlo-approach-applied-to-simulated-eeg-fnirs-data
#16
Pierpaolo Croce, Filippo Zappasodi, Arcangelo Merla, Antonio Chiarelli
OBJECTIVE: Electrical and hemodynamic brain activity are linked through the neurovascular coupling process and they can be simultaneously measured through integration of Electroencephalography (EEG) and functional Near-Infrared Spectroscopy (fNIRS). Thanks to the lack of electro-optical interference, the two procedures can be easily combined and, whereas EEG provides electrophysiological information, fNIRS can provide measurements of two hemodynamic variables, such as oxygenated and deoxygenated hemoglobin...
May 15, 2017: Journal of Neural Engineering
https://www.readbyqxmd.com/read/28502442/neonatal-cholestasis
#17
REVIEW
Erin Lane, Karen F Murray
Neonatal jaundice is common and usually not concerning when it is secondary to unconjugated hyperbilirubinemia, below the neurotoxic level, and resolves early. Primary care providers should be vigilant, however, about evaluating infants in whom jaundice presents early, is prolonged beyond 2 weeks of life, or presents at high levels. Even in well-appearing infants, fractionated (direct and indirect) bilirubin levels should be obtained in these clinical scenarios to evaluate for potential cholestasis. This review presents an approach to the evaluation of a jaundiced infant and discusses diagnosis and management of several causes of neonatal cholestasis...
June 2017: Pediatric Clinics of North America
https://www.readbyqxmd.com/read/28501125/direct-orthotopic-implantation-of-hepatic-organoids
#18
Vivian X Zhou, Macarena Lolas, Tammy T Chang
BACKGROUND: Liver organoids show potential for development as a tissue replacement therapy for patients with end-stage liver disease, but efficient methods for introducing organoids into host livers have not been established. In this study, we aimed to develop a surgical technique to implant hepatic organoids into the liver and assess their engraftment. METHODS: Donor hepatocytes were isolated from ROSA26 C57BL/6 mice, so that engrafted cells, when implanted into wild-type mice, could be easily identified by X-gal staining...
May 1, 2017: Journal of Surgical Research
https://www.readbyqxmd.com/read/28498952/virtual-virus-a-semester-long-interdisciplinary-project-on-the-crossroads-of-creativity-and-knowledge-integration
#19
Boriana Marintcheva
Virtual virus is a semester-long interdisciplinary project offered as part of upper level elective course in Virology. Students are challenged to apply key concepts from multiple biological sub-disciplines to 'synthesize' a plausible virtual virus. The project is executed as a scaffolded series of hands-on sessions and mini-projects which are integrated into continuous story leading to mock conference presentation and comprehensive report modeling article publication. It complements classroom instruction helping students to meet overarching learning targets traditionally associated undergraduate virology courses such as: viral structure and function, mode of viral propagation and flow of genetic information, and virus/host interactions on the cellular and organismal level...
May 11, 2017: FEMS Microbiology Letters
https://www.readbyqxmd.com/read/28497950/deamidation-slows-curli-amyloid-protein-aggregation
#20
Hanliu Wang, Qin Shu, Carl Frieden, Michael L Gross
Non-enzymatic deamidation of asparagine and glutamine in peptides and proteins is a frequent modification both in vivo and in vitro. The biological effect is not completely understood, but it is often associated with protein degradation and loss of biological function. Here we describe the deamidation of CsgA, the major protein subunit of curli, which are important proteinaceous components of biofilms. CsgA has a high content of Asn and Gln, a feature seen in other proteins that self-aggregate. We have implemented an approach to monitor deamidation rapidly by following the globally centroid mass shift, providing guidance for studies at the residue level...
May 12, 2017: Biochemistry
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