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https://www.readbyqxmd.com/read/29156140/automated-training-of-reaxff-reactive-force-fields-for-energetics-of-enzymatic-reactions
#1
Tomáš Trnka, Igor Tvaroska, Jaroslav Koca
Computational studies of the reaction mechanisms of various enzymes are nowadays based almost exclusively on hybrid QM/MM models. Unfortunately, the success of this approach strongly depends on the selection of the QM region, and computational cost is a crucial limiting factor. An interesting alternative is offered by empirical reactive molecular force fields, especially the ReaxFF potential developed by van Duin and co-workers. However, even though an initial parameterization of ReaxFF for biomolecules already exists, it does not provide the desired level of accuracy...
November 20, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/29149217/per-service-supervised-learning-for-identifying-desired-wot-apps-from-user-requests-in-natural-language
#2
Young Yoon
Web of Things (WoT) platforms are growing fast so as the needs for composing WoT apps more easily and efficiently. We have recently commenced the campaign to develop an interface where users can issue requests for WoT apps entirely in natural language. This requires an effort to build a system that can learn to identify relevant WoT functions that fulfill user's requests. In our preceding work, we trained a supervised learning system with thousands of publicly-available IFTTT app recipes based on conditional random fields (CRF)...
2017: PloS One
https://www.readbyqxmd.com/read/29145454/reduction-of-hiv-associated-excess-mortality-by-antiretroviral-treatment-among-tuberculosis-patients-in-kenya
#3
Dickens O Onyango, Courtney M Yuen, Kevin P Cain, Faith Ngari, Enos O Masini, Martien W Borgdorff
BACKGROUND: Mortality from TB continues to be a global public health challenge. TB ranks alongside Human Immunodeficiency Virus (HIV) as the leading infectious causes of death globally. HIV is a major driver of TB related morbidity and mortality while TB is the leading cause of mortality among people living with HIV/AIDS. We sought to determine excess mortality associated with HIV and the effect of antiretroviral therapy on reducing mortality among tuberculosis patients in Kenya. METHODS: We conducted a retrospective analysis of Kenya national tuberculosis program data of patients enrolled from 2013 through 2014...
2017: PloS One
https://www.readbyqxmd.com/read/29145284/effectiveness-of-bariatric-surgical-procedures-a-systematic-review-and-network-meta-analysis-of-randomized-controlled-trials
#4
Jenny H Kang, Quang A Le
BACKGROUND: Bariatric surgery has proved to be an effective strategy in treating obesity. However, randomized controlled trials (RCTs) of 3 most common bariatric surgery procedures, Roux-en-Y gastric bypass (RYGB), sleeve gastrectomy (SG), and laparoscopic adjustable gastric band (LAGB), reported inconsistent results. We performed a systematic review and network meta-analysis to synthesize evidence of effectiveness of the 3 common bariatric procedures from relevant RCTs. METHODS: The present study was a systematic review and network meta-analysis of RCTs...
November 2017: Medicine (Baltimore)
https://www.readbyqxmd.com/read/29145171/host-target-based-approaches-against-arboviral-diseases
#5
Rebeca Froes Rocha, Juliana Lemos Del Sarto, Rafael Elias Marques, Vivian Vasconcelos Costa, Mauro Martins Teixeira
In the 20th century, socioeconomic and environmental changes facilitated the reintroduction of mosquitoes in developing cities, resulting in the reintroduction of mosquito-borne viral diseases and the dispersal of their causative agents in a worldwide scale. Recurrent outbreaks of arboviral diseases are being reported, even in regions without a previous history of arboviral disease transmission. Of note, arboviral infections represented approximately 30% of all emerging vector-borne diseases of the last decade...
November 27, 2017: Biological Chemistry
https://www.readbyqxmd.com/read/29143948/label-free-nmr-based-dissociation-kinetics-determination
#6
Pablo Trigo-Mouriño, Christian Griesinger, Donghan Lee
Understanding the dissociation of molecules is the basis to modulate interactions of biomedical interest. Optimizing drugs for dissociation rates is found to be important for their efficacy, selectivity, and safety. Here, we show an application of the high-power relaxation dispersion (RD) method to the determination of the dissociation rates of weak binding ligands from receptors. The experiment probes proton RD on the ligand and, therefore, avoids the need for any isotopic labeling. The large ligand excess eases the detection significantly...
November 16, 2017: Journal of Biomolecular NMR
https://www.readbyqxmd.com/read/29143880/effects-of-heat-waves-on-daily-excess-mortality-in-14-korean-cities-during-the-past-20%C3%A2-years-1991-2010-an-application-of-the-spatial-synoptic-classification-approach
#7
Dae-Geun Lee, Kyu Rang Kim, Jiyoung Kim, Baek-Jo Kim, Chun-Ho Cho, Scott C Sheridan, Laurence S Kalkstein, Ho Kim, Seung-Muk Yi
The aims of this study are to explore the "offensive" summer weather types classified under the spatial synoptic classification (SSC) system and to evaluate their impacts on excess mortality in 14 Korean cities. All-cause deaths per day for the entire population were examined over the summer months (May-September) of 1991-2010. Daily deaths were standardized to account for long-term trends of subcycles (annual, seasonal, and weekly) at the mid-latitudes. In addition, a mortality prediction model was constructed through multiple stepwise regression to develop a heat-health warning system based on synoptic climatology...
November 16, 2017: International Journal of Biometeorology
https://www.readbyqxmd.com/read/29143367/risk-of-death-associated-with-new-benzodiazepine-use-among-persons-with-alzheimer-disease-a-matched-cohort-study
#8
Laura Saarelainen, Anna-Maija Tolppanen, Marjaana Koponen, Antti Tanskanen, Jari Tiihonen, Sirpa Hartikainen, Heidi Taipale
OBJECTIVE: To investigate the risk of death associated with new benzodiazepine and related drug (BZDR) use in a nationwide cohort of persons with Alzheimer disease (AD). METHODS: The register-based MEDALZ cohort, including all community-dwelling Finns diagnosed with AD during 2005 to 2011 (n = 70 718), was used. Clinically verified AD diagnoses were obtained from the Special Reimbursement Register. Drug use periods were modeled from BZDR purchases, derived from the Prescription Register...
November 15, 2017: International Journal of Geriatric Psychiatry
https://www.readbyqxmd.com/read/29134619/complete-acid-based-hydrolysis-assay-for-carbohydrate-quantification-in-seaweed-a-species-specific-optimized-approach
#9
Emily T Kostas, Stuart J Wilkinson, Daniel A White, David J Cook
Accurate quantification of the carbohydrate content of biomass is crucial for many bio-refining processes. The most commonly followed protocol is typically a modification of the NREL-based assay (specifically designed for carbohydrate analysis from lignocellulosic biomass). However, this NREL protocol was revealed to be excessively thermochemically harsh for seaweed biomass. This can result in erroneously low total sugar quantification as the reaction severity can degrade a proportion of the liberated sugars to decomposition products such as furans...
November 14, 2017: Methods in Molecular Biology
https://www.readbyqxmd.com/read/29126479/fast-probing-of-glucose-and-fructose-in-plant-tissues-via-plasmonic-affinity-sandwich-assay-with-molecularly-imprinted-extraction-microprobes
#10
Pir Muhammad, Jia Liu, Rongrong Xing, Yanrong Wen, Yijia Wang, Zhen Liu
Determination of specific target compounds in agriculture food and natural plant products is essential for many purposes; however, it is often challenging due to the complexity of the sample matrices. Herein we present a new approach called plasmonic affinity sandwich assay for the facile and rapid probing of glucose and fructose in plant tissues. The approach mainly relies on molecularly imprinted plasmonic extraction microprobes, which were prepared on gold-coated acupuncture needles via boronate affinity controllable oriented surface imprinting with the target monosaccharide as the template molecules...
December 1, 2017: Analytica Chimica Acta
https://www.readbyqxmd.com/read/29125302/molecular-materials-for-nonaqueous-flow-batteries-with-a-high-coulombic-efficiency-and-stable-cycling
#11
Margarita Milton, Qian Cheng, Yuan Yang, Colin Nuckolls, Raúl Hernández Sánchez, Thomas J Sisto
This manuscript presents a working redox battery in organic media that possesses remarkable cycling stability. The redox molecules have a solubility over 1 mol electrons/liter, and a cell with 0.4 M electron concentration is demonstrated with steady performance >450 cycles (>74 days). Such a concentration is among the highest values reported in redox flow batteries with organic electrolytes. The average Coulombic efficiency of this cell during cycling is 99.868%. The stability of the cell approaches the level necessary for a long lifetime nonaqueous redox flow battery...
November 10, 2017: Nano Letters
https://www.readbyqxmd.com/read/29122573/cause-specific-life-years-lost-in-people-with-mental-disorders-a-nationwide-register-based-cohort-study
#12
Annette Erlangsen, Per Kragh Andersen, Anita Toender, Thomas Munk Laursen, Merete Nordentoft, Vladimir Canudas-Romo
BACKGROUND: People with mental disorders have higher mortality rates than the general population and more detailed estimates of mortality differences are needed to address this public health issue. We aimed to assess whether differences in cause-specific mortality between people with and without mental disorders have changed between 1995 and 2014 by quantifying life-years lost and assessing differences over time. METHODS: Using a cohort design, we linked nationwide population data from the Danish Civil Registration System to information about hospital contacts from the Psychiatric Central Research Register and deaths from the Danish Cause of Death register...
November 6, 2017: Lancet Psychiatry
https://www.readbyqxmd.com/read/29119781/ultrahigh-gain-and-fast-photodetectors-built-on-atomically-thin-bilayer-tungsten-disulfide-grown-by-chemical-vapor-deposition
#13
Ruilong Yang, Shanghuai Feng, Jianyong Xiang, Zhiyan Jia, Congpu Mu, Fusheng Wen, Zhongyuan Liu
The low responsivity observed in photodetectors based on monolayer transition metal dichalcogenides has encouraged the pursuit of approaches that can efficiently enhance the external quantum efficiency, which relies predominantly on the light absorption, the lifetime of the excess carriers, and the charge collection efficiency. Here, we demonstrates that phototransistors fabricated on large-area bilayer tungsten disulfide (WS2) grown by chemical vapor deposition exhibit remarkable performance with a photoresponsivity up to ~3×10(3) A/W, photogain up to ~1...
November 9, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/29119762/-mortality-study-update-of-workers-exposed-to-vinyl-chloride-in-plants-located-in-ferrara-and-ravenna-emilia-romagna-region-northern-italy
#14
Corrado Scarnato, Rossella Rambaldi, Gianpiero Mancini, Sandra Olanda, Maria Rosa Spagnolo, Elisabetta Previati, Valerio Parmeggiani, Salvatore Minisci, Pietro Comba, Roberta Pirastu
OBJECTIVES: to update the mortality study of subjects exposed to vinyl chloride in the phases of synthesis of the monomer and polymerization in the plants of Ferrara and Ravenna (Emilia-Romagna Region, Northern Italy). DESIGN: both for the whole cohort and for the two plants, standardized mortality ratios (SMRs), with 95% confidence intervals (95%CI), were calculated for different death causes, then stratified by duration and latency, periods of the beginning of work and cumulative exposure (ppm-years)...
September 2017: Epidemiologia e Prevenzione
https://www.readbyqxmd.com/read/29119130/addressing-pediatric-obesity-in-clinic
#15
George G A Pujalte, Isabella Ahanogbe, McKennan J Thurston, Richard O White, Alva Roche-Green
There is an epidemic of pediatric obesity in the United States. In most cases, there is an excess in the amount of calories consumed, compared with the amount of calories expended. Numerous body systems are affected by pediatric obesity, with complications varying between boys and girls. Behavioral, genetic, and environmental factors affect the ability of children to avoid becoming obese. Primary care physicians should screen for obesity in children as much as possible. Associated risk factors for obesity should be uncovered...
2017: Global Pediatric Health
https://www.readbyqxmd.com/read/29119009/parents-perceptions-of-reasons-for-excess-weight-loss-in-obese-children-a-peer-researcher-approach
#16
Fiona Gillison, Geraldine Cooney, Valerie Woolhouse, Angie Davies, Fiona Dickens, Penny Marno
Background: This study reports on the process of conducting participatory research by training peer researchers to conduct interviews and analyse data collected with parents of overweight children. The methodology was chosen as a means of (a) encouraging participation among a hard-to-engage group (i.e., parents of overweight children), and (b) generating novel insights and challenging academic/health professional assumptions through the involvement of parents in the interpretation of findings...
2017: Res Involv Engagem
https://www.readbyqxmd.com/read/29116812/x-ray-characterization-and-structure-based-optimization-of-striatal-enriched-protein-tyrosine-phosphatase-inhibitors
#17
Michael R Witten, Lisa Wissler, Melanie Snow, Stefan Geschwindner, Jon A Read, Nicholas J Brandon, Angus C Nairn, Paul J Lombroso, Helena Käck, Jonathan A Ellman
Excessive activity of striatal-enriched protein tyrosine phosphatase (STEP) in the brain has been detected in numerous neuropsychiatric disorders including Alzheimer's disease. Notably, knockdown of STEP in an Alzheimer mouse model effected an increase in the phosphorylation levels of downstream STEP substrates and a significant reversal in the observed cognitive and memory deficits. These data point to the promising potential of STEP as a target for drug discovery in Alzheimer's treatment. We previously reported a substrate-based approach to the development of low molecular weight STEP inhibitors with Ki values as low as 7...
November 8, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29108945/assessing-the-ayurvedic-prescribing-trends-on-the-basis-of-who-drug-use-indicators
#18
Sanjeev Rastogi
BACKGROUND: Ayurvedic prescriptions are often challenged for their rationality. Excessive use of proprietary medicines, rasa preparations, and samshodhana without any justification and deliverable benefits outweighing the other forms of safer, cheaper and less time consuming therapies is putting the Ayurvedic prescribing trends into question. In Ayurvedic practice, prescriptions are often individualized with substantial variability between the choices of drugs. Although being welcomed as an advanced approach of prescription writing by making it tailor made, this method also allows for lapses to creep in thus making it necessary to check common trends of prescribing in Ayurveda and to see whether it raises any caution...
November 3, 2017: Journal of Ayurveda and Integrative Medicine
https://www.readbyqxmd.com/read/29104829/water-absorption-through-salivary-gland-type-i-acini-in-the-blacklegged-tick-ixodes-scapularis
#19
Donghun Kim, Paulina Maldonado-Ruiz, Ludek Zurek, Yoonseong Park
Tick salivary glands play critical roles in maintaining water balance for survival, as they eliminate excess water and ions during blood feeding on hosts. In the long duration of fasting in the off-host period, ticks secrete hygroscopic saliva into the mouth cavity to uptake atmospheric water vapor. Type I acini of tick salivary glands are speculated to be involved in secretion of hygroscopic saliva based on ultrastructure studies. However, we recently proposed that type I acini play a role in resorption of water/ions from the primary saliva produced by other salivary acini (i...
2017: PeerJ
https://www.readbyqxmd.com/read/29100752/chelatable-trace-zinc-causes-low-irreproducible-kdac8-activity
#20
Tasha B Toro, Samantha A Edenfield, Brandon J Hylton, Terry J Watt
Acetylation is an important regulatory mechanism in cells, and emphasis is being placed on identifying substrates and small molecule modulators of this post-translational modification. However, the reported in vitro activity of the lysine deacetylase KDAC8 is inconsistent across experimental setups, even with the same substrate, complicating progress in the field. We detected trace levels of zinc, a known inhibitor of KDAC8 when present in excess, even in high-quality buffer reagents, at concentrations that are sufficient to significantly inhibit the enzyme under common reaction conditions...
October 31, 2017: Analytical Biochemistry
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