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https://www.readbyqxmd.com/read/29140701/the-hydrophobe-challenge-a-joint-experimental-and-computational-study-on-the-host-guest-binding-of-hydrocarbons-to-cucurbiturils-allowing-explicit-evaluation-of-guest-hydration-free-energy-contributions
#1
Khaleel I Assaf, Mara Florea, Jens Antony, Niel M Henriksen, Jian Yin, Andreas Hansen, Zheng-Wang Qu, Rebecca Sure, Dieter Klapstein, Michael K Gilson, Stefan Grimme, Werner M Nau
The host-guest complexation of hydrocarbons (22 guest molecules) with cucurbit[7]uril was investigated in aqueous solution by using the indicator displacement strategy. The binding constants (10(3)-10(9) M(-1)) increased with guest size, pointing to the hydrophobic effect and dispersion interactions as driving forces. The measured affinities provide unique benchmark data for the binding of neutral guest molecules. Consequently, a computational blind challenge, the HYDROPHOBE challenge, was conducted in order to allow a comparison with state-of-the-art computational methods for predicting host-guest affinity constants...
November 15, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/29140311/scene-aware-adaptive-updating-for-visual-tracking-via-correlation-filters
#2
Fan Li, Sirou Zhang, Xiaoya Qiao
In recent years, visual object tracking has been widely used in military guidance, human-computer interaction, road traffic, scene monitoring and many other fields. The tracking algorithms based on correlation filters have shown good performance in terms of accuracy and tracking speed. However, their performance is not satisfactory in scenes with scale variation, deformation, and occlusion. In this paper, we propose a scene-aware adaptive updating mechanism for visual tracking via a kernel correlation filter (KCF)...
November 15, 2017: Sensors
https://www.readbyqxmd.com/read/29138455/a-scale-to-measure-mri-contrast-agent-sensitivity
#3
Rohan D A Alvares, Daniel A Szulc, Hai-Ling M Cheng
Magnetic resonance imaging (MRI) provides superior resolution of anatomical features and the best soft tissue contrast, and is one of the predominant imaging modalities. With this technique, contrast agents are often used to aid discrimination by enhancing specific features. Over the years, a rich diversity of such agents has evolved and with that, so has a need to systematically sort contrast agents based on their efficiency, which directly determines sensitivity. Herein, we present a scale to rank MRI contrast agents...
November 14, 2017: Scientific Reports
https://www.readbyqxmd.com/read/29138226/insulin-secretory-effect-of-sitagliptin-assessment-with-a-hyperglycemic-clamp-combined-with-a-meal-challenge
#4
Sudha S Shankar, R Ravi Shankar, Lori A Mixson, Deborah L Miller, Helmut O Steinberg, Chan R Beals, David E Kelley
Sitagliptin,a dipeptidylpeptidase-IVinhibitor(DPP-4),sustains activity of the incretin hormones GLP-1andGIP and improves hyperglycemia inT2DM.It has however proven challenging to quantify the effect of sitagliptin on rates of insulin secretion(ISR) during a prandial challenge.The tight feedback governance ofISR by plasma glucose means that in the face of treatment-related lowering of postprandialglycemia,corresponding stimulation ofISR is lessened.We postulated that sustaining a stable level of moderate hyperglycemia prior to and during a mealchallenge(MC)would be a platform that enables greater clarity to assess the effect ofsitagliptin onISR and an approach that could be valuable to evaluate novel targets that increase insulin secretion directly and by augmenting incretins...
November 14, 2017: American Journal of Physiology. Endocrinology and Metabolism
https://www.readbyqxmd.com/read/29137808/geometric-and-dosimetric-accuracy-of-dynamic-tumor-tracking-during-volumetric-modulated-arc-therapy-using-a-gimbal-mounted-linac
#5
Tomohiro Ono, Yuki Miyabe, Kunio Takahashi, Mami Akimoto, Nobutaka Mukumoto, Yoshitomo Ishihara, Mitsuhiro Nakamura, Takashi Mizowaki, Masahiro Hiraoka
PURPOSE: The aim was to examine the feasibility of a dynamic tumor-tracking volumetric modulated arc therapy (DTT-VMAT) technique using a gimbal-mounted linac and assess its positional, mechanical and dosimetric accuracy. MATERIALS AND METHODS: DTT-VMAT was performed using a surrogated signal-based technique. The positional tracking accuracy was evaluated as the difference between the predicted and detected target positions for various wave patterns. Mechanical accuracy measurements included gantry, multileaf collimator (MLC) and gimbal positions...
November 11, 2017: Radiotherapy and Oncology: Journal of the European Society for Therapeutic Radiology and Oncology
https://www.readbyqxmd.com/read/29137706/accurate-phosphorylation-site-localization-using-phospho-brackets
#6
Kaijie Xiao, Yun Shen, Shasha Li, Zhixin Tian
Phosphorylation is one of the most important and widely studied protein post-translational modifications. Tandem mass spectrometry using higher-energy collisional dissociation has evolved into a state-of-the-art analytical platform for both phosphorylation identification and site localization. Tens of thousands of phosphopeptides can now be routinely identified from a single shotgun proteomics study; site localization, however, is much more complicated and many challenges still exist. Here, we report our development of P-bracket using direct experimental evidence of phospho-containing site-determining product ions for accurate site localization without the need for additional FLR control...
December 15, 2017: Analytica Chimica Acta
https://www.readbyqxmd.com/read/29136492/bridging-public-health-and-education-results-of-a-school-based-physical-activity-program-to-increase-student-fitness
#7
Shannon L Barrett-Williams, Padra Franks, Christi Kay, Adria Meyer, Kelly Cornett, Brian Mosier
OBJECTIVE: Power Up for 30 (PU30) is a schoolwide intervention that encourages schools to provide an additional 30 minutes of physical activity during the school day, beyond physical education. The objective of this study was to evaluate the impact of PU30 on Georgia public elementary schools and their students. METHODS: A total of 719 of 1320 public elementary schools in Georgia that were sent a baseline survey about school physical activity during October 2013 to September 2014 completed the survey, 160 of which were asked to complete a second survey...
November 2017: Public Health Reports
https://www.readbyqxmd.com/read/29136312/on-the-performance-of-hybrid-functionals-for-nonlinear-optical-properties-and-electronic-excitations-in-chiral-molecular-crystals-the-case-of-butterfly-shaped-dicinnamalacetone
#8
Pedro Sidónio Pereira Silva, Pablo de Martín-Ramos, Sérgio R Domingos, Maria do Carmo Bota Sousa, Cláudia T Arranja, Abílio J F N Sobral, Manuela Ramos Silva
Purely organic chiral molecular assemblies in the solid state hold great potential for nonlinear optical applications. We report on a newly synthesized molecular system, dicinnamalacetone, an otherwise planar molecule that crystallizes in a disordered noncentrosymmetric form via four different conformations with an overall predominance of a particular helicity. A combined experimental and theoretical approach -including single-crystal X-ray diffraction, Kurtz-Perry and ab initio methods- is employed to characterize the system and at the same time benchmark the performance of hybrid functionals for the prediction of nonlinear optical properties and electronic excitations...
November 14, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29136272/are-you-ready-crisis-leadership-in-a-hyper-vuca-environment
#9
Khaldoon H Alkhaldi, Meredith L Austin, Boris A Cura, Darrell Dantzler, Leslie Holland, David L Maples, Jamie C Quarrelles, Robert K Weinkle, Leonard J Marcus
The current hyper-volatile, -uncertain, -complex, and -ambiguous (VUCA) threat environment demands a more cohesive support structure for crisis leaders who may be faced with crises of increasing magnitude and frequency and, in some instances, multiple crisis events simultaneously. The project team investigates the perceptions of crisis leaders regarding establishing a crisis leader advisor position for crisis leaders to benefit from their experience while prosecuting crisis response activities. The team linked hyper-VUCA crises, crisis response frameworks, meta-leadership, crisis leader attributes, and advisor attributes...
April 2017: American Journal of Disaster Medicine
https://www.readbyqxmd.com/read/29136208/mouse-phenome-database-an-integrative-database-and-analysis-suite-for-curated-empirical-phenotype-data-from-laboratory-mice
#10
Molly A Bogue, Stephen C Grubb, David O Walton, Vivek M Philip, Georgi Kolishovski, Tim Stearns, Matthew H Dunn, Daniel A Skelly, Beena Kadakkuzha, Gregg TeHennepe, Govindarajan Kunde-Ramamoorthy, Elissa J Chesler
The Mouse Phenome Database (MPD; https://phenome.jax.org) is a widely used resource that provides access to primary experimental trait data, genotypic variation, protocols and analysis tools for mouse genetic studies. Data are contributed by investigators worldwide and represent a broad scope of phenotyping endpoints and disease-related traits in naïve mice and those exposed to drugs, environmental agents or other treatments. MPD houses individual animal data with detailed, searchable protocols, and makes these data available to other resources via API...
November 10, 2017: Nucleic Acids Research
https://www.readbyqxmd.com/read/29136028/path-oriented-test-cases-generation-based-adaptive-genetic-algorithm
#11
Xiaoan Bao, Zijian Xiong, Na Zhang, Junyan Qian, Biao Wu, Wei Zhang
The automatic generation of test cases oriented paths in an effective manner is a challenging problem for structural testing of software. The use of search-based optimization methods, such as genetic algorithms (GAs), has been proposed to handle this problem. This paper proposes an improved adaptive genetic algorithm (IAGA) for test cases generation by maintaining population diversity. It uses adaptive crossover rate and mutation rate in dynamic adjustment according to the differences between individual similarity and fitness values, which enhances the exploitation of searching global optimum...
2017: PloS One
https://www.readbyqxmd.com/read/29135753/prevention-of-neonatal-unplanned-extubations-in-the-neonatal-intensive-care-unit-a-best-practice-implementation-project
#12
Xiaojing Hu, Yuxia Zhang, Yun Cao, Guoying Huang, Yan Hu, Alexa McArthur
BACKGROUND: Adverse events of mechanically ventilated neonates such as unplanned extubations may be associated with serious negative outcomes. Unplanned extubation rates have been monitored by many neonatal intensive care units as a quality of care metric. OBJECTIVES: The objective was to implement evidence-based best practice and assess the effects of these strategies on minimizing unplanned extubation in the neonatal intensive care unit in a large tertiary children's hospital...
November 2017: JBI Database of Systematic Reviews and Implementation Reports
https://www.readbyqxmd.com/read/29135657/adapted-sojourn-models-to-estimate-activity-intensity-in-youth-a-suite-of-tools
#13
Paul R Hibbing, Laura D Ellingson, Philip M Dixon, Gregory J Welk
The challenges of using physical activity data from accelerometers have been compounded with the recent focus on wrist-worn monitors and raw acceleration (as opposed to activity counts). PURPOSE: This study developed and systematically evaluated a suite of new accelerometer processing models for youth. METHODS: Four adaptations of the Sojourn method were developed using data from a laboratory-based experiment in which youth (N = 54) performed structured activity routines...
November 10, 2017: Medicine and Science in Sports and Exercise
https://www.readbyqxmd.com/read/29135232/confocal-raman-microscopy-for-the-determination-of-protein-and-quaternary-ammonium-ion-loadings-in-biocatalytic-membranes-for-electrochemical-energy-conversion-and-storage
#14
Rong Cai, Sofiene Abdellaoui, Jay P Kitt, Cullen Irvine, Joel Harris, Shelley D Minteer, Carol Korzeniewski
The need to immobilize active enzyme, while ensuring high rates of substrate turnover and electronic charge transfer with an electrode, is a centrally important challenge in the field of bioelectrocatalysis. In this work, we demonstrate the use of confocal Raman microscopy as a tool for quantitation and molecular-scale structural characterization of ionomers and proteins within biocatalytic membranes to aid in the development of energy efficient biofuel cells. A set of recently available short side chain Aquivion ionomers spanning a range of equivalent weight (EW) suitable for enzyme immobilization was investigated...
November 14, 2017: Analytical Chemistry
https://www.readbyqxmd.com/read/29134520/benchmarking-the-scientific-research-on-wastewater-energy-nexus-by-using-bibliometric-analysis
#15
Tianlong Zheng, Pengyu Li, Zhining Shi, Jianguo Liu
With an exponential increase in urbanization and industrialization, water pollution is an inevitable consequence of relatively lagging wastewater treatment facilities. The conventional activated sludge process for wastewater treatment primarily emphasizes the removal of harmful substances to maintain increasingly stringent effluent discharged standards, which is considered an energy-intensive technique. Therefore, innovative and sustainable wastewater treatment should pay more attention to energy and resource recovery in dealing with fossil fuel depletion, global-scale energy security, and climate change...
November 13, 2017: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/29134308/appendicitis-rural-patient-status-is-associated-with-increased-duration-of-prehospital-symptoms-and-worse-outcomes-in-high-and-low-middle-income-countries
#16
Matthew C Hernandez, Eric Finnesgaard, Johnathon M Aho, Victor Y Kong, John L Bruce, Stephanie F Polites, Grant L Laing, Damian L Clarke, Martin D Zielinski
INTRODUCTION: Appendicitis is a significant economic and healthcare burden in low-, middle-, and high-income countries. We aimed to determine whether urban and rural patient status would affect outcomes in appendicitis in a combined population regardless of country of economic status. We hypothesize that patients from rural areas and both high- and low-middle-income countries would have disproportionate outcomes and duration of symptoms compared to their urban counterparts. METHODS: Adults (≥18 years) with appendicitis during 2010-2016 in South Africa and USA were reviewed using multi-institutional data...
November 13, 2017: World Journal of Surgery
https://www.readbyqxmd.com/read/29134153/hgtsim-a-simulator-for-horizontal-gene-transfer-hgt-in-microbial-communities
#17
Weizhi Song, Kerrin Steensen, Torsten Thomas
The development and application of metagenomic approaches have provided an opportunity to study and define horizontal gene transfer (HGT) on the level of microbial communities. However, no current metagenomic data simulation tools offers the option to introduce defined HGT within a microbial community. Here, we present HgtSIM, a pipeline to simulate HGT event among microbial community members with user-defined mutation levels. It was developed for testing and benchmarking pipelines for recovering HGTs from complex microbial datasets...
2017: PeerJ
https://www.readbyqxmd.com/read/29132296/a-fragment-based-method-for-modeling-of-protein-segments-into-cryo-em-density-maps
#18
Jochen Ismer, Alexander S Rose, Johanna K S Tiemann, Peter W Hildebrand
BACKGROUND: Single-particle analysis of electron cryo-microscopy (cryo-EM) is a key technology for elucidation of macromolecular structures. Recent technical advances in hardware and software developments significantly enhanced the resolution of cryo-EM density maps and broadened the applicability and the circle of users. To facilitate modeling of macromolecules into cryo-EM density maps, fast and easy to use methods for modeling are now demanded. RESULTS: Here we investigated and benchmarked the suitability of a classical and well established fragment-based approach for modeling of segments into cryo-EM density maps (termed FragFit)...
November 13, 2017: BMC Bioinformatics
https://www.readbyqxmd.com/read/29131973/investigation-of-the-photocatalytic-transformation-of-acesulfame-k-in-the-presence-of-different-tio2-based-materials
#19
M J López-Muňoz, A Daniele, M Zorzi, C Medana, P Calza
The photocatalytic transformation of acesulfame K - an artificial sweetener that has gained popularity over the last decades for being a calorie-free additive in food, beverages and several pharmaceutical products - was studied using three different photocatalysts, the benchmark TiO2-P25 and two other forms of synthetized titanium oxides named TiO2-SG1 and TiO2-SG2. The two latter materials were synthesized by a sol gel process in which the hydrolysis rate of titanium n-butoxide was controlled by the water formed in situ through an esterification reaction between ethanol and acetic acid...
November 4, 2017: Chemosphere
https://www.readbyqxmd.com/read/29131821/improving-virtual-screening-of-g-protein-coupled-receptors-via-ligand-directed-modeling
#20
Thomas Coudrat, John Simms, Arthur Christopoulos, Denise Wootten, Patrick M Sexton
G protein-coupled receptors (GPCRs) play crucial roles in cell physiology and pathophysiology. There is increasing interest in using structural information for virtual screening (VS) of libraries and for structure-based drug design to identify novel agonist or antagonist leads. However, the sparse availability of experimentally determined GPCR/ligand complex structures with diverse ligands impedes the application of structure-based drug design (SBDD) programs directed to identifying new molecules with a select pharmacology...
November 13, 2017: PLoS Computational Biology
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