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https://www.readbyqxmd.com/read/28925699/ab-initio-computation-of-energy-deposition-during-electron-ionization-of-molecules
#1
Karl K Irikura
The dissociative ionization of molecules under electron impact forms the basis for analytical mass spectrometry of volatile compounds. It is also important in other situations, notably plasmas. Although qualitative theory for mass spectrometry was developed long ago, progress toward predictive theory has been slow. A major obstacle has been ignorance of the amount of energy deposited in the molecular ion, prior to its fragmentation. Here, we consider the Binary-Encounter Bethe (BEB) theory, which was originally developed for predicting total ionization cross sections...
September 19, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28910502/using-narrative-inquiry-to-listen-to-the-voices-of-adolescent-mothers-in-relation-to-their-use-of-social-networking-sites-sns
#2
Samantha Nolan, Joyce Hendricks, Moira Williamson, Sally Ferguson
AIM: This article presents a discussion highlighting the relevance and strengths of using narrative inquiry to explore experiences of social networking site (SNS) use by adolescent mothers. BACKGROUND: Narrative inquiry as a method reveals truths about holistic human experience. Knowledge gleaned from personal narratives informs nursing knowledge and clinical practice. This approach gives voice to adolescent mothers in relation to their experiences with SNS as a means of providing social support...
September 14, 2017: Journal of Advanced Nursing
https://www.readbyqxmd.com/read/28826416/the-effects-of-repetitive-transcranial-magnetic-stimulation-on-empathy-a-systematic-review-and-meta-analysis
#3
C-C Yang, N Khalifa, B Völlm
Empathy is a multi-dimensional concept with affective and cognitive components, the latter often referred to as Theory of Mind (ToM). Impaired empathy is prevalent in people with neuropsychiatric disorders, such as personality disorder, psychopathy, and schizophrenia, highlighting the need to develop therapeutic interventions to address this. Repetitive transcranial magnetic stimulation (rTMS), a non-invasive therapeutic technique that has been effective in treating various neuropsychiatric conditions, can be potentially used to modulate empathy...
August 22, 2017: Psychological Medicine
https://www.readbyqxmd.com/read/28805188/managing-faecal-incontinence-in-people-with-advanced-dementia-resident-in-care-homes-finch-study-a-realist-synthesis-of-the-evidence
#4
Claire Goodman, Christine Norton, Marina Buswell, Bridget Russell, Danielle Harari, Rowan Harwood, Brenda Roe, Jo Rycroft-Malone, Vari M Drennan, Mandy Fader, Michelle Maden, Karen Cummings, Frances Bunn
BACKGROUND: Eighty per cent of care home residents in the UK are living with dementia. The prevalence of faecal incontinence (FI) in care homes is estimated to range from 30% to 50%. There is limited evidence of what is effective in the reduction and management of FI in care homes. OBJECTIVE: To provide a theory-driven explanation of the effectiveness of programmes that aim to improve FI in people with advanced dementia in care homes. DESIGN: A realist synthesis...
August 2017: Health Technology Assessment: HTA
https://www.readbyqxmd.com/read/28791871/toward-an-architecture-of-attachment-disorganization-john-bowlby-s-published-and-unpublished-reflections
#5
Judith Solomon, Robbie Duschinsky, Lianne Bakkum, Carlo Schuengel
This article examines the construct of disorganized attachment originally proposed by Main and Solomon, developing some new conjectures based on inspiration from a largely unknown source: John Bowlby's unpublished texts, housed at the Wellcome Trust Library Archive in London (with permission from the Bowlby family). We explore Bowlby's discussions of disorganized attachment, which he understood from the perspective of ethological theories of conflict behavior. Bowlby's reflections regarding differences among the behaviors used to code disorganized attachment will be used to explore distinctions that may underlie the structure of the current coding system...
August 1, 2017: Clinical Child Psychology and Psychiatry
https://www.readbyqxmd.com/read/28783350/3d-4f-coordination-clusters-as-cooperative-catalysts-for-highly-diastereoselective-michael-addition-reactions
#6
Kieran Griffiths, Athanassios C Tsipis, Prashant Kumar, Oliver P E Townrow, Alaa Abdul-Sada, Geoffrey R Akien, Amgalanbaatar Baldansuren, Alan C Spivey, George E Kostakis
Michael addition (MA) is one of the most well studied chemical transformation in synthetic chemistry. Here, we report the synthesis and crystal structures of a library of 3d/4f coordination clusters (CCs) formulated as [Zn(II)2Y(III)2L4(solv)X(Z)Y] and study their catalytic properties toward the MA of nitrostyrenes with barbituric acid derivatives. Each CC presents two borderline hard/soft Lewis acidic Zn(II) centers and two hard Lewis acidic Y(III) centers in a defect dicubane topology that brings the two different metals into a proximity of ∼3...
August 7, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28763198/fundamental-design-principles-for-transcription-factor-based-metabolite-biosensors
#7
Ahmad A Mannan, Di Liu, Fuzhong Zhang, Diego A Oyarzún
Metabolite biosensors are central to current efforts toward precision engineering of metabolism. Although most research has focused on building new biosensors, their tunability remains poorly understood and is fundamental for their broad applicability. Here we asked how genetic modifications shape the dose-response curve of biosensors based on metabolite-responsive transcription factors. Using the lac system in Escherichia coli as a model system, we built promoter libraries with variable operator sites that reveal interdependencies between biosensor dynamic range and response threshold...
August 9, 2017: ACS Synthetic Biology
https://www.readbyqxmd.com/read/28760952/testing-inhomogeneous-solvation-theory-in-structure-based-ligand-discovery
#8
Trent E Balius, Marcus Fischer, Reed M Stein, Thomas B Adler, Crystal N Nguyen, Anthony Cruz, Michael K Gilson, Tom Kurtzman, Brian K Shoichet
Binding-site water is often displaced upon ligand recognition, but is commonly neglected in structure-based ligand discovery. Inhomogeneous solvation theory (IST) has become popular for treating this effect, but it has not been tested in controlled experiments at atomic resolution. To do so, we turned to a grid-based version of this method, GIST, readily implemented in molecular docking. Whereas the term only improves docking modestly in retrospective ligand enrichment, it could be added without disrupting performance...
August 15, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28752822/machine-learning-and-genetic-algorithm-prediction-of-energy-differences-between-electronic-calculations-of-graphene-nanoflakes
#9
Michael Fernandez, Ante Bilić, Amanda S Barnard
Computational screening is key to understanding structure-function relationships at the nanoscale but the high computational cost of accurate electronic structure calculations remains a bottleneck for the screening of large nanomaterial libraries. In this work we propose a data-driven strategy to predict accuracy differences between different levels of theory. Machine learning (ML) models are trained with structural features of graphene nanoflakes to predict the differences between electronic properties at two levels of approximation...
July 28, 2017: Nanotechnology
https://www.readbyqxmd.com/read/28720363/burden-of-urolithiasis-trends-in-prevalence-treatments-and-costs
#10
REVIEW
Omer A Raheem, Yash S Khandwala, Roger L Sur, Khurshid R Ghani, John D Denstedt
CONTEXT: The recent evolution of management options for urolithiasis has presented a unique dilemma for the modern urologist. A comprehensive understanding of epidemiological trends along with current provider preferences in treating urinary stones would be beneficial. OBJECTIVE: To review trends in the prevalence, treatments, and costs of urolithiasis worldwide. EVIDENCE ACQUISITION: A literature review was performed using the MEDLINE database, the Cochrane Library Central search facility, Web of Science, and Google Scholar between 1986 and 2016...
February 2017: European Urology Focus
https://www.readbyqxmd.com/read/28713073/dementia-friendly-interventions-to-improve-the-care-of-people-living-with-dementia-admitted-to-hospitals-a-realist-review
#11
Melanie Handley, Frances Bunn, Claire Goodman
OBJECTIVES: To identify features of programmes and approaches to make healthcare delivery in secondary healthcare settings more dementia-friendly, providing a context-relevant understanding of how interventions achieve outcomes for people living with dementia. DESIGN: A realist review conducted in three phases: (1) stakeholder interviews and scoping of the literature to develop an initial programme theory for providing effective dementia care; (2) structured retrieval and extraction of evidence; and (3) analysis and synthesis to build and refine the programme theory...
July 16, 2017: BMJ Open
https://www.readbyqxmd.com/read/28705239/nap-the-network-analysis-profiler-a-web-tool-for-easier-topological-analysis-and-comparison-of-medium-scale-biological-networks
#12
Theodosios Theodosiou, Georgios Efstathiou, Nikolas Papanikolaou, Nikos C Kyrpides, Pantelis G Bagos, Ioannis Iliopoulos, Georgios A Pavlopoulos
OBJECTIVE: Nowadays, due to the technological advances of high-throughput techniques, Systems Biology has seen a tremendous growth of data generation. With network analysis, looking at biological systems at a higher level in order to better understand a system, its topology and the relationships between its components is of a great importance. Gene expression, signal transduction, protein/chemical interactions, biomedical literature co-occurrences, are few of the examples captured in biological network representations where nodes represent certain bioentities and edges represent the connections between them...
July 14, 2017: BMC Research Notes
https://www.readbyqxmd.com/read/28696944/mitoriboscins-mitochondrial-based-therapeutics-targeting-cancer-stem-cells-cscs-bacteria-and-pathogenic-yeast
#13
Bela Ozsvari, Marco Fiorillo, Gloria Bonuccelli, Anna Rita Cappello, Luca Frattaruolo, Federica Sotgia, Rachel Trowbridge, Richard Foster, Michael P Lisanti
The "endo-symbiotic theory of mitochondrial evolution" states that mitochondrial organelles evolved from engulfed aerobic bacteria, after millions of years of symbiosis and adaptation. Here, we have exploited this premise to design new antibiotics and novel anti-cancer therapies, using a convergent approach. First, virtual high-throughput screening (vHTS) and computational chemistry were used to identify novel compounds binding to the 3D structure of the mammalian mitochondrial ribosome. The resulting library of ~880 compounds was then subjected to phenotypic drug screening on human cancer cells, to identify which compounds functionally induce ATP-depletion, which is characteristic of mitochondrial inhibition...
July 7, 2017: Oncotarget
https://www.readbyqxmd.com/read/28657446/observed-adducts-on-positive-mode-direct-analysis-in-real-time-mass-spectrometry-proton-ammonium-adduct-selectivities-of-600-sample-in-house-chemical-library
#14
Natsuhiko Sugimura, Asami Furuya, Takahiro Yatsu, Yoko Igarashi, Reiko Aoyama, Chisato Izutani, Yorihiro Yamamoto, Toshimichi Shibue
In this study, direct analysis in real time adduct selectivities of a 558 in-house high-resolution mass spectrometry sample library was evaluated. The protonated molecular ion ([M + H](+)) was detected in 462 samples. The ammonium adduct ion ([M + NH4](+)) was also detected in 262 samples. [M + H](+) and [M + NH4](+) molecular ions were observed simultaneously in 166 samples. These adduct selectivities were related to the elemental compositions of the sample compounds. [M + NH4](+) selectivity correlated with the number of oxygen atom(s), whereas [M + H](+) selectivity correlated with the number of nitrogen atom(s) in the elemental compositions...
February 2017: European Journal of Mass Spectrometry
https://www.readbyqxmd.com/read/28611542/protecting-effects-of-gonadotropin-releasing-hormone-agonist-on-chemotherapy-induced-ovarian-damage-in-premenopausal-breast-cancer-patients-a-systematic-review-and-meta-analysis
#15
REVIEW
Fang Bai, Yunshu Lu, Kejin Wu, Qing Chen, Longlong Ding, Meixin Ge, Ziyi Weng
OBJECTIVE: There is no universal consensus on whether gonadotropin-releasing hormone (GnRH) agonist could protect chemotherapy-induced ovarian damage in premenopausal breast cancer patients. This meta-analysis was conducted to estimate the protective effects of GnRH agonist on premenopausal breast cancer patients in details. METHODS: PubMed, Cochrane Library, Embase, CNKI and the Chinese Wangfang Database, conference proceedings and clinical trials were searched to find studies reported since 2000...
March 2017: Breast Care
https://www.readbyqxmd.com/read/28596746/a-systematic-review-of-psychosocial-interventions-to-cancer-caregivers
#16
REVIEW
Fang Fu, Huaijuan Zhao, Feng Tong, Iris Chi
Objective: To systematically review the effect of psychosocial interventions on improving QoL, depression and anxiety of cancer caregivers. Methods: We conducted a systematic review of psychosocial interventions among adult cancer caregivers published from 2011 to 2016. PsycINFO, PubMed, Proquest, Cochrane Library, Embase, Applied Social Sciences Index and Abstracts (ASSIA), Cumulative Index to Nursing and Allied Health Literature, Social Sciences Citation Index (SSCI) and EBSCO, China National Knowledge Infrastructure (CNKI) and WANFANG were searched...
2017: Frontiers in Psychology
https://www.readbyqxmd.com/read/28580470/new-insights-into-the-chemistry-of-ionic-alkylorganic-carbonates-a-computational-study
#17
Khaleel I Assaf, Abdussalam K Qaroush, Ala'a F Eftaiha
A library of hydrogenated, perfluorinated aliphatic and aromatic (p-substituted) alcohols are selected together with a combination of superbases (SBs) and metal hydrides (MHs) to understand the thermodynamic parameters of the binary mixtures once serving as sorbents for the capture of CO2via ionic organic alkyl-carbonate (RCO3(-)) formation. Data are obtained using density functional theory (DFT) calculations with the B3LYP/6-31+G* level of theory and compared with the experimental results acquired from the literature using different spectroscopic techniques...
June 14, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28579712/level-of-awareness-and-knowledge-of-breast-cancer-in-nigeria-a-systematic-review
#18
REVIEW
Agodirin S Olayide, Akande J Halimat, Olatoke A Samuel, Rahman A Ganiyu, Oguntola A Soliu
BACKGROUND: Despite reports of improved awareness of breast cancer entity and seemingly upbeat levels of other awareness subthemes in Nigeria, patients continue to present late when treatment is least rewarding. This paradoxical trend of both rising awareness and late presentation coupled with reports suggesting other competing drivers of late presentation question the "theory of poor awareness" as the foremost driver of late presentations. By aggregating available data, we aimed to assess what still constitutes poor breast cancer awareness in Nigeria in order to suggest how to allocate resources to reverse the paradox...
March 2017: Ethiopian Journal of Health Sciences
https://www.readbyqxmd.com/read/28573250/the-use-of-rheum-palmatum-l-in-the-treatment-of-acute-respiratory-distress-syndrome-a-meta-analysis-of-randomized-controlled-trials
#19
Tie-Zhu Yang, Yan Liu, Yue-Yun Liu, Xiu-Fang Ding, Jia-Xu Chen, Mei-Jing Kou, Xiao-Juan Zou
BACKGROUND: Chinese medicine theory shows that "lung being connected with large intestine", and the modern western medicine also shows that the lung and intestinal tract affect each other in physiological and pathological conditions. If the lung ventilation dysfunction is caused by inflammatory exudate or secretions obstruction of the small airway ventilation, blood gas partial pressure is increased and intestinal gas absorption difficulty may lead to intestinal inflation and dysfunction (Wang N et al...
2017: African Journal of Traditional, Complementary, and Alternative Medicines: AJTCAM
https://www.readbyqxmd.com/read/28564546/polyurethane-microgel-based-microtissue-interface-guided-assembly-and-spreading
#20
Michael J Hill, Debanjan Sarkar
Colloidal gels are three-dimensional networks of microgel particles and can be utilized to design microtissues where the differential adhesive interactions between the particles and cells, guided by their surface energetics, are engineered to spatially assemble the cellular and colloidal components into three-dimensional microtissues. In this work we utilized a colloidal interaction approach to design cell-polyurethane (PU) microgel bimodal microtissues using endothelial cells (ECs) as a normal cell model and a nonmalignant breast cancer cell line (MCF-7) as a cancer cell model...
June 20, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
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