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https://www.readbyqxmd.com/read/28926766/protonation-of-%C3%AE-lactoglobulin-in-the-presence-of-strong-polyelectrolyte-chains-a-study-using-monte-carlo-simulation
#1
Paola Torres, Luciano Bojanich, Fabricio Sanchez-Varretti, Antonio Jose Ramirez-Pastor, Evelina Quiroga, Valeria Boeris, Claudio F Narambuena
In this work, the molecular interaction between the protein β-lactoglobulin and strong polyelectrolyte chains was studied using Monte Carlo simulations. Different coarse-grained models were used to represent the system components. Both net charge and protonation of the isolated dimeric protein were analyzed as a function of pH. The acid-base equilibrium of each titratable group was distinctively modified by the presence of polyanion or polycation chains. The complexation on the wrong side of pI was more evident with the polycation than with the polyanion...
September 8, 2017: Colloids and Surfaces. B, Biointerfaces
https://www.readbyqxmd.com/read/28926235/can-electron-rich-oxygen-o-sup-2-sup-withdraw-electrons-from-metal-centers-a-dft-study-on-oxoanion-caged-polyoxometalates
#2
Aki Takazaki, Kazuo Eda, Toshiyuki Osakai, Takahito Nakajima
The answer to the question "<i>Can electron-rich oxygen (O<sup>2-</sup>) withdraw electrons from metal centers?</i>" is seemingly simple, but "how the electron population on the <i>M atom behaves when the O-<i>M</i> distance changes" is a matter of controversy. A case study has been conducted for Keggin-type polyoxometalate (POM) complexes, and the first-principles electronic structure calculations were carried out not only for real POM species but also for "hypothetical" ones whose hetero atom was replaced with a point charge...
September 19, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28926232/prediction-errors-of-molecular-machine-learning-models-lower-than-hybrid-dft-error
#3
Felix A Faber, Luke Hutchison, Bing Huang, Justin Gilmer, Samuel S Schoenholz, George E Dahl, Oriol Vinyals, Steven Kearnes, Patrick F Riley, O Anatole von Lilienfeld
We investigate the impact of choosing regres- sors and molecular representations for the construction of fast machine learning (ML) models of thirteen electronic ground-state properties of organic molecules. The performance of each regressor/representation/property combination is assessed using learning curves which report out- of-sample errors as a function of training set size with up to ∼118k distinct molecules. Molecular structures and properties at hybrid density functional theory (DFT) level of theory come from the QM9 database [Ramakrishnan et al, Scientific Data 1 140022 (2014)] and include enthalpies and free energies of atomization , HOMO/LUMO energies and gap, dipole moment, polarizability, zero point vibrational energy, heat capacity and the highest fundamental vibrational frequency...
September 19, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28926102/in-situ-temperature-relationships-of-biochemical-and-stomatal-controls-of-photosynthesis-in-four-lowland-tropical-tree-species
#4
Martijn Slot, Klaus Winter
Net photosynthetic carbon uptake of Panamanian lowland tropical forest species is typically optimal at 30-32°C. The processes responsible for the decrease in photosynthesis at higher temperatures are not fully understood for tropical trees. We determined temperature responses of maximum rates of RuBP-carboxylation (VCMax ) and RuBP-regeneration (JMax ), stomatal conductance (Gs ) and respiration in the light (RLight ) in situ for four lowland tropical tree species in Panama. Gs had the lowest temperature optimum (TOpt ), similar to that of net photosynthesis, and photosynthesis became increasingly limited by stomatal conductance as temperature increased...
September 19, 2017: Plant, Cell & Environment
https://www.readbyqxmd.com/read/28926087/self-reported-function-more-informative-than-frailty-phenotype-in-predicting-adverse-postoperative-course-in-older-adults
#5
Alok Kapoor, Theofilos Matheos, Matthias Walz, Christine McDonough, Abiramy Maheswaran, Evan Ruppell, Deeqo Mohamud, Nicholas Shaffer, Yanhua Zhou, Shubjeet Kaur, Stephen Heard, Sybil Crawford, Howard Cabral, Daniel K White, Heena Santry, Alan Jette, Roger Fielding, Rebecca A Silliman, Jerry Gurwitz
BACKGROUND/OBJECTIVE: Current preoperative assessment tools such as the American College of Surgeons Surgical Risk Calculator (ACS Calculator) are suboptimal for evaluating older adults. The objective was to evaluate and compare the performance of the ACS Calculator for predicting risk of serious postoperative complications with the addition of self-reported physical function versus a frailty score. DESIGN: Prospective cohort. SETTING: Two tertiary care academic medical centers in Massachusetts...
September 19, 2017: Journal of the American Geriatrics Society
https://www.readbyqxmd.com/read/28926029/the-importance-of-fixed-costs-in-animal-health-systems
#6
C A Tisdell, D Adamson
In this paper, the authors detail the structure and optimal management of health systems as influenced by the presence and level of fixed costs. Unlike variable costs, fixed costs cannot be altered, and are thus independent of the level of veterinary activity in the short run. Their importance is illustrated by using both single-period and multi-period models. It is shown that multi-stage veterinary decision-making can often be envisaged as a sequence of fixed-cost problems. In general, it becomes clear that, the higher the fixed costs, the greater the net benefit of veterinary activity must be, if such activity is to be economic...
April 2017: Revue Scientifique et Technique
https://www.readbyqxmd.com/read/28926019/dalys-dollars-and-dogs-how-best-to-analyse-the-economics-of-controlling-zoonoses
#7
A P M Shaw, J Rushton, F Roth, P R Torgerson
Decision-makers increasingly require comprehensive economic metrics summarising and comparing the benefits and costs of controlling zoonotic diseases. The impact of disease in people is conventionally quantified in non-monetary terms, usually a disability-adjusted life year (DALY), whereas the losses due to disease in animals, particularly livestock, are quantified in monetary terms. The potential for the development of a non-monetary metric for ill health in animals, based on life years lost and disability, is discussed and rejected...
April 2017: Revue Scientifique et Technique
https://www.readbyqxmd.com/read/28925681/enhanced-coalescence-induced-droplet-jumping-on-nanostructured-superhydrophobic-surfaces-in-the-absence-of-microstructures
#8
Peng Zhang, Yota Maeda, Fengyong Lv, Yasuyuki Takata, Daniel Orejon
Superhydrophobic surfaces are receiving increasing attention due to the enhanced condensation heat transfer, self-cleaning and anti-icing properties by easing droplet self-removal. Despite the extensive research carried out in this topic, the presence or absence of microstructures on droplet adhesion during condensation has not been addressed yet. In this work we, therefore, address the condensation behavior on engineered superhydrophobic copper oxide surfaces with different structural finishes. More specifically, we investigate the coalescence-induced droplet-jumping performance on superhydrophobic surfaces with structures varying from the micro- to the nano-scale...
September 19, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28925575/evaluation-of-neonatal-transport-in-a-european-country-shows-that-regional-provision-is-not-cost-effective-or-sustainable-and-needs-to-be-re-organised
#9
Carlo Bellini, Michela Pasquarella, Luca A Ramenghi, Daniela Ambrosino, Anna F Sciomachen
AIM: There are three dedicated and 41 on-call neonatal emergency transport services (NETS) in Italy and activity levels vary dramatically. We examined the cost-effectiveness of a hub-and-spoke NETS by looking at the costs and activity levels in the Liguria region and established the financial needs for improving NETS across Italy. METHODS: The cost of running NETS in the Liguria region from 2012-2015 was evaluated and analysed and three different models determined the transports needed each year to provide the best organisational model...
September 19, 2017: Acta Paediatrica
https://www.readbyqxmd.com/read/28925047/voxel-by-voxel-4d-flow-mri-based-assessment-of-regional-reverse-flow-in-the-aorta
#10
Xin Shen, Susanne Schnell, Alex J Barker, Kenichiro Suwa, Lingzi Tashakkor, Kelly Jarvis, James C Carr, Jeremy D Collins, Shyam Prabhakaran, Michael Markl
BACKGROUND: Complex and reverse flow in the aorta has been implicated in aneurysm development and stroke via retrograde embolization. PURPOSE: To evaluate global and regional differences between standard 2D plane-based and volumetric voxel-based quantification of regional forward/reverse flow, and reverse flow fraction (RFF) in the aorta. STUDY TYPE: Retrospective. SUBJECTS: In all, 35 subjects: 10 healthy controls (age: 57 ± 7 years, nine male), nine patients without aortic valve regurgitation (AR) (age: 63 ± 10 years, seven male), six patients with mild AR (age: 66 ± 6 years, five male), and 10 with moderate or severe AR (age: 60 ± 16 years, eight male)...
September 18, 2017: Journal of Magnetic Resonance Imaging: JMRI
https://www.readbyqxmd.com/read/28924486/expression-of-transcription-factors-in-men1-associated-pancreatic-neuroendocrine-tumors
#11
Yasutaka Takeda, Yukihiro Fujita, Kentaro Sakai, Tomoe Abe, Tomonobu Nakamura, Tsuyoshi Yanagimachi, Hidemitsu Sakagami, Jun Honjo, Atsuko Abiko, Yuichi Makino, Masakazu Haneda
MEN1-associated pancreatic neuroendocrine tumors (pNETs) may potentially express distinct hormones, but the mechanism has not been elucidated. Transcription factors such as MafA and Pdx1 have been identified to lead to beta cell differentiation, while Arx and Brn4 to alpha cell differentiation in developing pancreas. We hypothesized those transcription factors are important to produce specific hormones in pNETs, similarly to developing pancreas, and examined the expression of transcription factors in a case of MEN1 who showed immunohistological coexistence of several hormone-producing pNETs including insulinoma...
2017: Endocrinology, Diabetes & Metabolism Case Reports
https://www.readbyqxmd.com/read/28923990/twenty-year-predictors-of-peripheral-arterial-disease-compared-with-coronary-heart-disease-in-the-scottish-heart-health-extended-cohort-shhec
#12
Hugh Tunstall-Pedoe, Sanne A E Peters, Mark Woodward, Allan D Struthers, Jill J F Belch
BACKGROUND: Coronary heart disease and peripheral arterial disease (PAD) affect different vascular territories. Supplementing baseline findings with assays from stored serum, we compared their 20-year predictors. METHODS AND RESULTS: We randomly recruited 15 737 disease-free men and women aged 30 to 75 years across Scotland between 1984 and 1995 and followed them through 2009 for death and hospital diagnoses. Of these, 3098 developed coronary heart disease (19...
September 18, 2017: Journal of the American Heart Association
https://www.readbyqxmd.com/read/28923760/commonly-used-patient-reported-outcomes-do-not-improve-prediction-of-copd-exacerbations-a-multicenter-4-5-year-prospective-cohort-study
#13
Alexandra Strassmann, Anja Frei, Sarah R Haile, Gerben Ter Riet, Milo A Puhan
BACKGROUND: Several cross-sectional and short-term studies suggest that patient-reported outcomes (PROs) may be useful to (help) predict COPD exacerbations but evidence from long-term prospective cohort studies is missing. Our aim was to assess if PROs add to the prediction of exacerbations. METHODS: 408 primary care COPD patients participated in the multicenter prospective ICE COLD ERIC cohort. PROs included the Chronic Respiratory Disease Questionnaire, the Hospital Anxiety and Depression Scale, the Feeling Thermometer and the LASA Physical Activity Questionnaire (LAPAQ)...
September 15, 2017: Chest
https://www.readbyqxmd.com/read/28923213/long-acting-somatostatin-analogues-in-the-treatment-of-unresectable-metastatic-neuroendocrine-tumors
#14
REVIEW
Thomas Enzler, Tito Fojo
Neuroendocrine tumors (NETs) are a relatively rare and heterogeneous group of neoplasms with an annual incidence of ~35 cases per 100,000 people in the United States. The updated World Health Organization (WHO) classification system of gastroenteropancreatic (GEP)-NETs categorizes these tumors according to site of origin, clinical syndrome, and degree of differentiation. Well-differentiated NETs arising from the gastrointestinal tract or lungs (formerly known as carcinoid tumors) are often indolent and slow-growing...
April 2017: Seminars in Oncology
https://www.readbyqxmd.com/read/28923023/comparative-transcriptomics-of-female-and-male-gametocytes-in-plasmodium-berghei-and-the-evolution-of-sex-in-alveolates
#15
Lee M Yeoh, Christopher D Goodman, Vanessa Mollard, Geoffrey I McFadden, Stuart A Ralph
BACKGROUND: The clinical symptoms of malaria are caused by the asexual replication of Plasmodium parasites in the blood of the vertebrate host. To spread to new hosts, however, the malaria parasite must differentiate into sexual forms, termed gametocytes, which are ingested by a mosquito vector. Sexual differentiation produces either female or male gametocytes, and involves significant morphological and biochemical changes. These transformations prepare gametocytes for the rapid progression to gamete formation and fertilisation, which occur within 20 min of ingestion...
September 18, 2017: BMC Genomics
https://www.readbyqxmd.com/read/28923020/caretakers-understanding-of-malaria-use-of-insecticide-treated-net-and-care-seeking-behavior-for-febrile-illness-of-their-children-in-ethiopia
#16
Zewdie Birhanu, Yemane Ye-Ebiyo Yihdego, Delenasaw Yewhalaw
BACKGROUND: Local understandings of malaria and use of preventive measures-are critical factors in sustained control of malaria. This study assessed caretakers' knowledge on malaria, use of Long Lasting Insecticide Treated Nets (LLINs) and care-seeking behavior for their children's illness in different malaria transmission settings of Ethiopia. METHODS: Data were collected from 709 caretakers of children of 2-9 years of age during in 2016. A standard questionnaire was used to assess caretakers' perceptions of malaria, use of LLIN and care seeking behavior for febrile illness of children aged 2-9 years...
September 18, 2017: BMC Infectious Diseases
https://www.readbyqxmd.com/read/28922859/spatial-embryonic-origin-delineates-gabaergic-hub-neurons-driving-network-dynamics-in-the-developing-entorhinal-cortex
#17
Laura Mòdol, Vitor Hugo Sousa, Arnaud Malvache, Thomas Tressard, Agnes Baude, Rosa Cossart
Coordinated neuronal activity is essential for the development of cortical circuits. GABAergic hub neurons that function in orchestrating early neuronal activity through a widespread net of postsynaptic partners are therefore critical players in the establishment of functional networks. Evidence for hub neurons was previously found in the hippocampus, but their presence in other cortical regions remains unknown. We examined this issue in the entorhinal cortex, an initiation site for coordinated activity in the neocortex and for the activity-dependent maturation of the entire entorhinal-hippocampal network...
September 1, 2017: Cerebral Cortex
https://www.readbyqxmd.com/read/28922634/functionalisation-of-ti6al4v-and-hydroxyapatite-surfaces-with-combined-peptides-based-on-kklpda-and-eeeeeeee-peptides
#18
Gabriela Melo Rodriguez, James Bowen, David Grossin, Besim Ben-Nissan, Artemis Stamboulis
Surface modifications are usually performed on titanium alloys to improve osteo-integration and surface bioactivity. Modifications such as alkaline and acid etching, or coating with bioactive materials such as hydroxyapatite, have previously been demonstrated. The aim of this work is to develop a peptide with combined titanium oxide and hydroxyapatite binders in order to achieve a biomimetic hydroxyapatite coating on titanium surfaces. The technology would also be applicable for the functionalisation of titanium and hydroxyapatite surfaces for selective protein adsorption, conjugation of antimicrobial peptides, and adsorption of specialised drugs for drug delivery...
September 9, 2017: Colloids and Surfaces. B, Biointerfaces
https://www.readbyqxmd.com/read/28922528/mass-production-and-pore-size-control-of-holey-carbon-microcages
#19
Lei Zhang, Xiaoxiao Liu, Yuhai Dou, Binwei Zhang, Huiling Yang, Shixue Dou, Huakun Liu, Yunhui Huang, Xianluo Hu
Architectural control of porous solids, such as porous carbon cages, has received considerable attention for versatile applications because of their attractive ability to interact with liquids and gases not only at the surface, but throughout the bulk. Here we report a scalable, facile spray-pyrolysis route to synthesize holey carbon microcages with mosquito-net-like shells. Using the surfaces of water droplets as the growth templates, styrene-butadiene rubber macromolecules are controllably cross-linked, and size-tunable holes on the carbon shells are generated...
September 18, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28922515/increased-resource-use-efficiency-amplifies-positive-response-of-aquatic-primary-production-to-experimental-warming
#20
James M Hood, Jonathan P Benstead, Wyatt F Cross, Alexander D Huryn, Philip W Johnson, Gísli M Gíslason, James R Junker, Daniel Nelson, Jón S Ólafsson, Chau Tran
Climate warming is affecting the structure and function of river ecosystems, including their role in transforming and transporting carbon (C), nitrogen (N), and phosphorus (P). Predicting how river ecosystems respond to warming has been hindered by a dearth of information about how otherwise well-studied physiological responses to temperature scale from organismal to ecosystem levels. We conducted an ecosystem-level temperature manipulation to quantify how coupling of stream ecosystem metabolism and nutrient uptake responded to a realistic warming scenario...
September 18, 2017: Global Change Biology
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