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https://www.readbyqxmd.com/read/28813000/an-ameliorated-prediction-of-drug-target-interactions-based-on-multi-scale-discrete-wavelet-transform-and-network-features
#1
Cong Shen, Yijie Ding, Jijun Tang, Xinying Xu, Fei Guo
The prediction of drug-target interactions (DTIs) via computational technology plays a crucial role in reducing the experimental cost. A variety of state-of-the-art methods have been proposed to improve the accuracy of DTI predictions. In this paper, we propose a kind of drug-target interactions predictor adopting multi-scale discrete wavelet transform and network features (named as DAWN) in order to solve the DTIs prediction problem. We encode the drug molecule by a substructure fingerprint with a dictionary of substructure patterns...
August 16, 2017: International Journal of Molecular Sciences
https://www.readbyqxmd.com/read/28806611/automobile-dependency-as-a-barrier-to-vision-zero-evidence-from-the-states-in-the-usa
#2
Hamed Ahangari, Carol Atkinson-Palombo, Norman W Garrick
With a traffic fatality rate of 10.6 per 100,000 as of 2013-more than triple that in the UK, the Netherlands, and Sweden-the United States has the worst traffic safety performance of all developed countries. Statewide variations are even more pronounced. North Dakota registers more than twice the national average and five times the rate of Massachusetts. We used panel models and annual data from 1997 to 2013 to capture the effect of seven separate sets of factors that influence traffic safety: exposure, travel behavior, socioeconomics, macroeconomics, safety policies, and mitigating factors such as health care...
August 11, 2017: Accident; Analysis and Prevention
https://www.readbyqxmd.com/read/28806083/the-versatile-personality-of-beryllium-be-o2-1-2-vs-be-co-1-2
#3
Isuru R Ariyarathna, Evangelos Miliordos
To reveal the diverse chemistry of beryllium we employ multi-reference methodologies to study the ground and several excited electronic states of the titled beryllium oxides and carbonyls. The two types of complexes serve as model systems to describe the various ways that beryllium can form chemical bonds. Be(O2), its isomer OBeO, and Be(O2)2 are ionic compounds where beryllium is best represented in its Be(II) oxidation state. On the other hand, CO induces the excitation of one or two 2s electrons of beryllium to its 2p shell...
August 14, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28801078/on-position-force-tracking-control-problem-of-cooperative-robot-manipulators-using-adaptive-fuzzy-backstepping-approach
#4
Barmak Baigzadehnoe, Zahra Rahmani, Alireza Khosravi, Behrooz Rezaie
In this paper, the position and force tracking control problem of cooperative robot manipulator system handling a common rigid object with unknown dynamical models and unknown external disturbances is investigated. The universal approximation properties of fuzzy logic systems are employed to estimate the unknown system dynamics. On the other hand, by defining new state variables based on the integral and differential of position and orientation errors of the grasped object, the error system of coordinated robot manipulators is constructed...
August 8, 2017: ISA Transactions
https://www.readbyqxmd.com/read/28799089/searching-for-the-pareto-frontier-in-multi-objective-protein-design
#5
REVIEW
Vikas Nanda, Sandeep V Belure, Ofer M Shir
The goal of protein engineering and design is to identify sequences that adopt three-dimensional structures of desired function. Often, this is treated as a single-objective optimization problem, identifying the sequence-structure solution with the lowest computed free energy of folding. However, many design problems are multi-state, multi-specificity, or otherwise require concurrent optimization of multiple objectives. There may be tradeoffs among objectives, where improving one feature requires compromising another...
August 10, 2017: Biophysical Reviews
https://www.readbyqxmd.com/read/28798970/superhydrophobic-highly-adhesive-arrays-of-copper-hollow-spheres-produced-by-electro-colloidal-lithography
#6
Damien Bazin, Chrystel Faure
We report the patterning of copper surfaces which display both superhydrophobicity and high adhesion thanks to a new feature geometry, and without resorting to chemical modification. Polystyrene beads organized in 2D crystals under an AC electric field act as a template for the growth of copper deposited via cupric ion-loaded multi-lamellar vesicles. After the removal of the beads, hexagonal arrays of supported hollow spheres or copper bowls are generated, depending on the amount of deposited copper. While the bowl-covered surfaces display a predictable decreasing wettability (Cassie model) as their wall height increases, the hollow sphere-covered surfaces exhibit both high adhesion and superhydrophobicity (Cassie-Baxter state)...
August 11, 2017: Soft Matter
https://www.readbyqxmd.com/read/28796838/a-deterministic-model-for-one-dimensional-excluded-flow-with-local-interactions
#7
Yoram Zarai, Michael Margaliot, Anatoly B Kolomeisky
Natural phenomena frequently involve a very large number of interacting molecules moving in confined regions of space. Cellular transport by motor proteins is an example of such collective behavior. We derive a deterministic compartmental model for the unidirectional flow of particles along a one-dimensional lattice of sites with nearest-neighbor interactions between the particles. The flow between consecutive sites is governed by a "soft" simple exclusion principle and by attracting or repelling forces between neighboring particles...
2017: PloS One
https://www.readbyqxmd.com/read/28795705/elucidating-the-mechanism-of-mgb2-initial-hydrogenation-via-a-combined-experimental-theoretical-study
#8
Keith G Ray, Leonard E Klebanoff, Jonathan R I Lee, Vitalie Stavila, Tae Wook Heo, Patrick Shea, Alexander A Baker, Shinyoung Kang, Michael Bagge-Hansen, Yi-Sheng Liu, James L White, Brandon C Wood
Mg(BH4)2 is a promising solid-state hydrogen storage material, releasing 14.9 wt% hydrogen upon conversion to MgB2. Although several dehydrogenation pathways have been proposed, the hydrogenation process is less well understood. Here, we present a joint experimental-theoretical study that elucidates the key atomistic mechanisms associated with the initial stages of hydrogen uptake within MgB2. Fourier transform infrared, X-ray absorption, and X-ray emission spectroscopies are integrated with spectroscopic simulations to show that hydrogenation can initially proceed via direct conversion of MgB2 to Mg(BH4)2 complexes...
August 10, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28795061/a-multi-agent-based-approach-for-prehospital-emergency-management
#9
Reza Safdari, Jaleh Shoshtarian Malak, Niloofar Mohammadzadeh, Azimeh Danesh Shahraki
OBJECTIVE: To demonstrate an architecture to automate the prehospital emergency process to categorize the specialized care according to the situation at the right time for reducing the patient mortality and morbidity. METHODS: Prehospital emergency process were analyzed using existing prehospital management systems, frameworks and the extracted process were modeled using sequence diagram in Rational Rose software. System main agents were identified and modeled via component diagram, considering the main system actors and by logically dividing business functionalities, finally the conceptual architecture for prehospital emergency management was proposed...
July 2017: Bulletin of Emergency and Trauma
https://www.readbyqxmd.com/read/28777825/beyond-disease-progression-clinical-outcomes-after-egfr-tkis-in-a-cohort-of-egfr-mutated-nsclc-patients
#10
Roxana Alina Tudor, Adrijana D'Silva, Alain Tremblay, Paul MacEachern, Don Morris, Darren Brenner, Karen Kopciuk, Dafydd Gwyn Bebb
PURPOSE: Treatment and clinical-outcomes were described in a sub-cohort of non-small-cell lung cancer (NSCLC) patients with disease-progression (PD) after epidermal growth factor tyrosine kinase inhibitors (EGFR-TKIs) treatment. PATIENTS AND METHODS: We retrospectively analyzed a single-institutional EGFR mutation positive (EGFRmut+) NSCLC cohort for post-TKI-PD management, and assessed overall survival (OS) and post-progression survival (PPS). All de-novo (first lung-cancer occurrence) stage IIIA-IV patients, as well as de-novo stage IV subset was analyzed...
2017: PloS One
https://www.readbyqxmd.com/read/28776326/a-comprehensive-pipeline-for-multi-resolution-modeling-of-the-mitral-valve-validation-computational-efficiency-and-predictive-capability
#11
Andrew Drach, Amir H Khalighi, Michael S Sacks
Multiple studies have demonstrated that the pathological geometries unique to each patient can affect the durability of mitral valve (MV) repairs. While computational modeling of the MV is a promising approach to improve the surgical outcomes, the complex MV geometry precludes use of simplified models. Moreover, the lack of complete in-vivo geometric information presents significant challenges in the development of patient-specific computational models. There is thus a need to determine the level of detail necessary for predictive MV models...
August 3, 2017: International Journal for Numerical Methods in Biomedical Engineering
https://www.readbyqxmd.com/read/28775275/calibration-of-multi-layered-probes-with-low-high-magnetic-moments
#12
Vishal Panchal, Héctor Corte-León, Boris Gribkov, Luis Alfredo Rodriguez, Etienne Snoeck, Alessandra Manzin, Enrico Simonetto, Silvia Vock, Volker Neu, Olga Kazakova
We present a comprehensive method for visualisation and quantification of the magnetic stray field of magnetic force microscopy (MFM) probes, applied to the particular case of custom-made multi-layered probes with controllable high/low magnetic moment states. The probes consist of two decoupled magnetic layers separated by a non-magnetic interlayer, which results in four stable magnetic states: ±ferromagnetic (FM) and ±antiferromagnetic (A-FM). Direct visualisation of the stray field surrounding the probe apex using electron holography convincingly demonstrates a striking difference in the spatial distribution and strength of the magnetic flux in FM and A-FM states...
August 3, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28774581/ethnic-differences-in-bullying-victimization-and-psychological-distress-a-test-of-an-ecological-model
#13
Siyon Rhee, Sei-Young Lee, Sook-Hee Jung
This study examines ethnic differences in the prevalence of bullying victimization by peers as well as the associations between bullying victimization and psychological distress with relevant ecological factors including parental supervision, school support, and community safety. The study utilized the 2011-2012 California Health Interview Survey (CHIS) Adolescents Data, which was collected in the United States using a multi-stage stratified sampling design with a Random Digit-Dial method. The final study sample contained a total of 2367 adolescents, comprised of 48...
July 31, 2017: Journal of Adolescence
https://www.readbyqxmd.com/read/28773176/color-shift-failure-prediction-for-phosphor-converted-white-leds-by-modeling-features-of-spectral-power-distribution-with-a-nonlinear-filter-approach
#14
Jiajie Fan, Moumouni Guero Mohamed, Cheng Qian, Xuejun Fan, Guoqi Zhang, Michael Pecht
With the expanding application of light-emitting diodes (LEDs), the color quality of white LEDs has attracted much attention in several color-sensitive application fields, such as museum lighting, healthcare lighting and displays. Reliability concerns for white LEDs are changing from the luminous efficiency to color quality. However, most of the current available research on the reliability of LEDs is still focused on luminous flux depreciation rather than color shift failure. The spectral power distribution (SPD), defined as the radiant power distribution emitted by a light source at a range of visible wavelength, contains the most fundamental luminescence mechanisms of a light source...
July 18, 2017: Materials
https://www.readbyqxmd.com/read/28771542/a-multivariate-predictive-modeling-approach-reveals-a-novel-csf-peptide-signature-for-both-alzheimer-s-disease-state-classification-and-for-predicting-future-disease-progression
#15
Daniel A Llano, Saurabh Bundela, Raksha A Mudar, Viswanath Devanarayan
To determine if a multi-analyte cerebrospinal fluid (CSF) peptide signature can be used to differentiate Alzheimer's Disease (AD) and normal aged controls (NL), and to determine if this signature can also predict progression from mild cognitive impairment (MCI) to AD, analysis of CSF samples was done on the Alzheimer's Disease Neuroimaging Initiative (ADNI) dataset. The profiles of 320 peptides from baseline CSF samples of 287 subjects over a 3-6 year period were analyzed. As expected, the peptide most able to differentiate between AD vs...
2017: PloS One
https://www.readbyqxmd.com/read/28771038/classification-of-driving-workload-affected-by-highway-alignment-conditions-based-on-classification-and-regression-tree-algorithm
#16
Jiangbi Hu, Ronghua Wang
OBJECTIVE: Guaranteeing a safe and comfortable driving workload can contribute to reducing traffic injuries. In order to provide safe and comfortable threshold values, this study attempted to classify driving workload from the aspects of human factors mainly affected by highway geometric conditions, and to determine the thresholds of different workload classifications. This paper stated a hypothesis that the values of driver workload change within a certain range. METHODS: Driving workload scales were stated based on a comprehensive literature review...
August 3, 2017: Traffic Injury Prevention
https://www.readbyqxmd.com/read/28768888/dynamical-state-transitions-into-addictive-behaviour-and-their-early-warning-signals
#17
Jerome Clifford Foo, Hamid Reza Noori, Ikuhiro Yamaguchi, Valentina Vengeliene, Alejandro Cosa-Linan, Toru Nakamura, Kenji Morita, Rainer Spanagel, Yoshiharu Yamamoto
The theory of critical transitions in complex systems (ecosystems, climate, etc.), and especially its ability to predict abrupt changes by early-warning signals based on analysis of fluctuations close to tipping points, is seen as a promising avenue to study disease dynamics. However, the biomedical field still lacks a clear demonstration of this concept. Here, we used a well-established animal model in which initial alcohol exposure followed by deprivation and subsequent reintroduction of alcohol induces excessive alcohol drinking as an example of disease onset...
August 16, 2017: Proceedings. Biological Sciences
https://www.readbyqxmd.com/read/28767712/changes-in-lipid-membranes-may-trigger-amyloid-toxicity-in-alzheimer-s-disease
#18
Elizabeth Drolle, Alexander Negoda, Keely Hammond, Evgeny Pavlov, Zoya Leonenko
Amyloid-beta peptides (Aβ), implicated in Alzheimer's disease (AD), interact with the cellular membrane and induce amyloid toxicity. The composition of cellular membranes changes in aging and AD. We designed multi-component lipid models to mimic healthy and diseased states of the neuronal membrane. Using atomic force microscopy (AFM), Kelvin probe force microscopy (KPFM) and black lipid membrane (BLM) techniques, we demonstrated that these model membranes differ in their nanoscale structure and physical properties, and interact differently with Aβ1-42...
2017: PloS One
https://www.readbyqxmd.com/read/28767672/bi-stability-in-type-2-diabetes-mellitus-multi-organ-signalling-network
#19
Shubhankar Kulkarni, Sakshi Sharda, Milind Watve
Type 2 diabetes mellitus (T2DM) is believed to be irreversible although no component of the pathophysiology is irreversible. We show here with a network model that the apparent irreversibility is contributed by the structure of the network of inter-organ signalling. A network model comprising all known inter-organ signals in T2DM showed bi-stability with one insulin sensitive and one insulin resistant attractor. The bi-stability was made robust by multiple positive feedback loops suggesting an evolved allostatic system rather than a homeostatic system...
2017: PloS One
https://www.readbyqxmd.com/read/28766602/understanding-water-structure-from-raman-spectra-of-isotopic-substitution-h2o-d2o-up-to-573-k
#20
Qingcheng Hu, Haiwen Zhao, Shunli Ouyang
The OH/OD stretch band on Raman spectra of water is complex, and understanding the spectral features based on water structure needs further study. This study investigates Raman spectra of isotopic substitution (IS) of water (with volume ratio VH2O/VD2O of 0/1, 1/4, 1/1, 4/1 and 1/0) at temperatures from 303 to 573 K. The data show that the OH and OD stretch band profiles are similar in their dependences on temperature and IS ratio. IS reduces the band widths at low temperatures but the reducing effect diminishes above ∼450 K, due to the largely enhanced intensity of the high-frequency shoulder (∼3650 cm(-1)/2690 cm(-1)), which turns into the main peak for the OH (or OD) stretch bands when VH2O/VD2O (or VD2O/VH2O) reaches 1/4 at temperatures over ∼510 K...
August 16, 2017: Physical Chemistry Chemical Physics: PCCP
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