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https://www.readbyqxmd.com/read/28548507/bloch-waves-in-minimal-landau-gauge-and-the-infinite-volume-limit-of-lattice-gauge-theory
#1
Attilio Cucchieri, Tereza Mendes
By exploiting the similarity between Bloch's theorem for electrons in crystalline solids and the problem of Landau gauge fixing in Yang-Mills theory on a "replicated" lattice, we show that large-volume results can be reproduced by simulations performed on much smaller lattices. This approach, proposed by Zwanziger [Nucl. Phys. B412, 657 (1994)NUPBBO0550-321310.1016/0550-3213(94)90396-4], corresponds to taking the infinite-volume limit for Landau-gauge field configurations in two steps: first for the gauge transformation alone, while keeping the lattice volume finite, and second for the gauge-field configuration itself...
May 12, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28548047/evidence-for-the-antiferromagnetic-ground-state-of-zr2tial-a-first-principles-study
#2
P V Sreenivasa Reddy, V Kanchana, G Vaitheeswaran, Andrei V Ruban, N E Christensen
A detailed study on the ternary Zr-based intermetallic compound Zr2TiAl has been carried out using first-principles electronic structure calculations. From the total energy calculations, we find an antiferromagnetic L11-like (AFM) phase with alternating (1 1 1) spin-up and spin-down layers to be a stable phase among some others with magnetic moment on Ti being 1.22 [Formula: see text]. The calculated magnetic exchange interaction parameters of the Heisenberg Hamiltonian and subsequent Heisenberg Monte Carlo simulations confirm that this phase is the magnetic ground structure with Néel temperature between 30 and 100 K...
May 26, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28547838/more-efficient-parameter-estimates-for-factor-analysis-of-ordinal-variables-by-ridge-generalized-least-squares
#3
Ke-Hai Yuan, Ge Jiang, Ying Cheng
Data in psychology are often collected using Likert-type scales, and it has been shown that factor analysis of Likert-type data is better performed on the polychoric correlation matrix than on the product-moment covariance matrix, especially when the distributions of the observed variables are skewed. In theory, factor analysis of the polychoric correlation matrix is best conducted using generalized least squares with an asymptotically correct weight matrix (AGLS). However, simulation studies showed that both least squares (LS) and diagonally weighted least squares (DWLS) perform better than AGLS, and thus LS or DWLS is routinely used in practice...
May 26, 2017: British Journal of Mathematical and Statistical Psychology
https://www.readbyqxmd.com/read/28545392/adenylyl-cyclase-mrna-localizes-to-the-posterior-of-polarized-dictyostelium-cells-during-chemotaxis
#4
Satarupa Das, Joshua M Parker, Can Guven, Weiye Wang, Paul W Kriebel, Wolfgang Losert, Daniel R Larson, Carole A Parent
BACKGROUND: In Dictyostelium discoideum, vesicular transport of the adenylyl cyclase A (ACA) to the posterior of polarized cells is essential to relay exogenous 3',5'-cyclic adenosine monophosphate (cAMP) signals during chemotaxis and for the collective migration of cells in head-to-tail arrangements called streams. RESULTS: Using fluorescence in situ hybridization (FISH), we discovered that the ACA mRNA is asymmetrically distributed at the posterior of polarized cells...
May 25, 2017: BMC Cell Biology
https://www.readbyqxmd.com/read/28545350/utilization-of-the-monte-carlo-method-to-build-up-qsar-models-for-hemolysis-and-cytotoxicity-of-antimicrobial-peptides
#5
Alla P Toropova, Andrey A Toropov, Marten Beeg, Marco Gobbi, Mario Salmona
BACKGROUND: Traditional quantitative structure - property / activity relationships (QSPRs/QSARs) are based on representation of molecular structure by molecular graph or simplified molecular input-line entry system (SMILES). It is attractive idea to develop predictive models for large molecules in general and for peptides in particular. However, the representation of these molecules by molecular graph or SMILES is problematic owing to large size of these molecules. A possible alternative of SMILES is representation of peptides via sequence of abbreviations of amino acids...
May 24, 2017: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/28545135/maximum-flow-based-resilience-analysis-from-component-to-system
#6
Chong Jin, Ruiying Li, Rui Kang
Resilience, the ability to withstand disruptions and recover quickly, must be considered during system design because any disruption of the system may cause considerable loss, including economic and societal. This work develops analytic maximum flow-based resilience models for series and parallel systems using Zobel's resilience measure. The two analytic models can be used to evaluate quantitatively and compare the resilience of the systems with the corresponding performance structures. For systems with identical components, the resilience of the parallel system increases with increasing number of components, while the resilience remains constant in the series system...
2017: PloS One
https://www.readbyqxmd.com/read/28544113/the-role-of-water-in-catalyst-free-aldol-reaction-of-water-insoluble-n-methyl-2-4-thiazolidinedione-with-n-methyl-isatin-from-qm-mm-monte-carlo-simulation
#7
Jianming Zhao, Fen He, Fan Zhang, Xin Yang, Zhiyue Tian, Ying Xue
The role of water in the uncatalyzed aldol reaction of N-methyl-2,4-thiazolidinedione with N-methyl-isatin has been investigated using Monte Carlo statistical mechanics simulations utilizing the free-energy perturbation theory and the QM/MM model with PDDG/PM3 for the QM method under the "on water" and dimethyl sulfoxide (DMSO) environments. There are several conceivable orientations between thiazolidinedione and isatin in the process of C-C bond formation. However, the formation of C-C bond takes place between the re face of isatin and the si face of E-enol of the thiazolidinedione to form the preferred anti-type product, which results from enhancing hydrogen bonding interaction between water molecules and the oxygen atoms undergoing bond broken and bond formation during the reaction...
May 23, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28542866/pharmacokinetic-pharmacodynamic-evaluation-of-marbofloxacin-as-a-single-injection-for-pasteurellaceae-respiratory-infections-in-cattle-using-population-pharmacokinetics-and-monte-carlo-simulations
#8
A Paulin, M Schneider, F Dron, F Woehrle
Population pharmacokinetic of marbofloxacin was investigated with 52 plasma concentration-time profiles obtained after intramuscular administration of Forcyl® in cattle. Animal's status, pre-ruminant, ruminant, or dairy cow, was retained as a relevant covariate for clearance. Monte Carlo simulations were performed using a stratification by status, and 1000 virtual disposition curves were generated in each bovine subpopulation for the recommended dosage regimen of 10 mg/kg as a single injection. The probability of target attainment (PTA) of pharmacokinetic/pharmacodynamic (PK/PD) ratios associated with clinical efficacy and prevention of resistance was determined in each simulated subpopulation...
May 19, 2017: Journal of Veterinary Pharmacology and Therapeutics
https://www.readbyqxmd.com/read/28541905/inferring-gene-species-assignments-in-the-presence-of-horizontal-gene-transfer
#9
Agnieszka Mykowiecka, Pawel Szczesny, Pawel Gorecki
BACKGROUND: Microbial communities from environmental samples show great diversity as bacteria quickly response to changes in their ecosystems. To assess the scenario of the actual changes, metagenomics experiments aimed at sequencing genomic DNA from such samples are performed. These new obtained sequences together with already known are used to infer phylogenetic trees assessing the taxonomic groups the species with these genes belong to. Here we propose the first approach to the gene-species assignment problem by using reconciliation with horizontal gene transfer...
May 24, 2017: IEEE/ACM Transactions on Computational Biology and Bioinformatics
https://www.readbyqxmd.com/read/28541904/diffusion-based-model-for-synaptic-molecular-communication-channel
#10
Tooba Khan, Bilgesu A Bilgin, Ozgur B Akan
Computational methods have been extensively used to understand underlying dynamics of molecular communication methods employed by nature. One very effective and popular approach is to utilize a Monte Carlo simulation. Although it is very reliable, this method can have a very high computational cost, which in some cases renders the simulation impractical. Therefore, in this paper, for the special case of an excitatory synaptic molecular communication channel, we present a novel mathematical model for the diffusion and binding of neurotransmitters that takes into account the effects of synaptic geometry in three-dimensional space and re-absorption of neurotransmitters by the transmitting neuron...
May 23, 2017: IEEE Transactions on Nanobioscience
https://www.readbyqxmd.com/read/28541220/mgt-sm-a-method-for-constructing-cellular-signal-transduction-networks
#11
Min Li, Ruiqing Zheng, Yaohang Li, Fang-Xiang Wu, Jianxin Wang
A cellular signal transduction network is an important means to describe biological responses to environmental stimuli and exchange of biological signals. Constructing the cellular signal transduction network provides an important basis for the study of the biological activities, the mechanism of the diseases, drug targets and so on. The statistical approaches to network inference are popular in literature. Granger test has been used as an effective method for causality inference. Compared with bivariate granger tests, multivariate granger tests reduce the indirect causality and were used widely for the construction of cellular signal transduction networks...
May 19, 2017: IEEE/ACM Transactions on Computational Biology and Bioinformatics
https://www.readbyqxmd.com/read/28541188/a-variable-state-dimension-approach-to-meal-detection-and-meal-size-estimation-in-silico-evaluation-through-basal-bolus-insulin-therapy-for-type-1-diabetes
#12
Jinyu Xie, Qian Wang
OBJECTIVE: This paper aims to develop an algorithm that can detect unannounced meals and estimate meal sizes to achieve a robust glucose control. METHODS: A variable state dimension (VSD) algorithm is developed to detect unannounced meals and estimate meal sizes, where a Kalman filter operates on a quiescent state model when no meal is detected, and switches to a maneuvering state model to estimate meal information once the meal-induced glucose variability is statistically significant...
June 2017: IEEE Transactions on Bio-medical Engineering
https://www.readbyqxmd.com/read/28540267/modeling-the-burden-of-cardiovascular-diseases-in-iran-from-2005-to-2025-the-impact-of-demographic-changes
#13
Masoumeh Sadeghi, Ali Akbar Haghdoost, Abbas Bahrampour, Mohsen Dehghani
BACKGROUND: Estimating the burden of non-communicable diseases particularly cardiovascular disease (CVD) is essential for health management and policymaking. In this paper, we used a regression model to estimate the future impact of demographic changes on the burden of CVD in Iran during the next two decades. METHODS: Disability-adjusted life years (DALY) were used to estimate the future burden of CVD in Iran. A regression model was used to estimate DALY caused by CVD in the Iranian population aged 30-100 yr, stratified by age group and sex...
April 2017: Iranian Journal of Public Health
https://www.readbyqxmd.com/read/28539626/nano-assembly-of-amyloid-%C3%AE-peptide-role-of-the-hairpin-fold
#14
Sibaprasad Maity, Mohtadin Hashemi, Yuri L Lyubchenko
Structural investigations have revealed that β hairpin structures are common features in amyloid fibrils, suggesting that these motifs play an important role in amyloid assembly. To test this hypothesis, we characterized the effect of the hairpin fold on the aggregation process using a model β hairpin structure, consisting of two Aβ(14-23) monomers connected by a turn forming YNGK peptide. AFM studies of the assembled aggregates revealed that the hairpin forms spherical structures whereas linear Aβ(14-23) monomers form fibrils...
May 24, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28538155/structure-and-intermolecular-interactions-between-l-type-straight-flagellar-filaments
#15
Daniel Louzon, Avi Ginsburg, Walter Schwenger, Tom Dvir, Zvonimir Dogic, Uri Raviv
Bacterial mobility is powered by rotation of helical flagellar filaments driven by rotary motors. Flagellin isolated from the Salmonella Typhimurium SJW1660 strain, which differs by a point mutation from the wild-type strain, assembles into straight filaments in which flagellin monomers are arranged in a left-handed helix. Using small-angle x-ray scattering and osmotic stress methods, we investigated the structure of SJW1660 flagellar filaments as well as the intermolecular forces that govern their assembly into dense hexagonal bundles...
May 23, 2017: Biophysical Journal
https://www.readbyqxmd.com/read/28538110/the-effect-of-individual-movements-and-interventions-on-the-spread-of-influenza-in-long-term-care-facilities
#16
Mehdi Najafi, Marek Laskowski, Pieter T de Boer, Evelyn Williams, Ayman Chit, Seyed M Moghadas
BACKGROUND: Nosocomial influenza poses a serious risk among residents of long-term care facilities (LTCFs). OBJECTIVE: We sought to evaluate the effect of resident and staff movements and contact patterns on the outcomes of various intervention strategies for influenza control in an LTCF. METHODS: We collected contact frequency data in Canada's largest veterans' LTCF by enroling residents and staff into a study that tracked their movements through wireless tags and signal receivers...
May 1, 2017: Medical Decision Making: An International Journal of the Society for Medical Decision Making
https://www.readbyqxmd.com/read/28537368/the-relationship-between-maternal-smoking-during-pregnancy-and-parental-reported-experience-of-dental-caries-in-indigenous-australian-children
#17
C Claudia, X Ju, G Mejia, L Jamieson
Objective: This study aimed to test the association between maternal smoking during pregnancy and parental-reported experience of dental caries in Indigenous Australian children. Methods: Data were from the Longitudinal Study of Indigenous Children (LSIC); a population-based cohort study in Australia. Participants were 1,687 Indigenous Australian children aged 5 or less. Biological, social and behavioural variables were tested using log-linear modelling with binomial regression to determine the association with parental-reported experience of dental caries...
December 2016: Community Dental Health
https://www.readbyqxmd.com/read/28537355/safety-and-cost-effectiveness-in-thyroidectomy-using-the-harmonic-scalpel-compared-to-traditional-hemostasis-a-controlled-clinical-assay
#18
Erich O P Basurto-Kuba, Maybelline Robles-Estrada, Luis Mauricio Hurtado-López, Edgar D Montes E Oca-Duran, Carlos Campos-Castillo, Felipe Rafael Zaldivar-Ramirez, Abraham Pulido-Cejudo
INTRODUCTION: The aim of this clinical control trial is to analyze the cost-effectiveness and to understand the efficacy of the HARMONIC FOCUS®+ (Ethicon Inc., Somerville, New Jersey) scalpel as the only system to cut and coagulate in thyroidectomy. MATERIALS AND METHODS: One hundered patients of the thyroid clinic of the Mexico City General Hospital were included. All patients underwent surgery and were divided into two randomized groups. In Group 1, the HARMONIC scalpel was the only device used for cut and coagulate (50 patients), and in Group 2 clamp, tie, and electrocautery (50 patients) were used...
May 24, 2017: Surgical Technology International
https://www.readbyqxmd.com/read/28537285/towards-improved-magnetic-fluid-hyperthermia-major-loops-to-diminish-variations-in-local-heating
#19
Cristina Munoz-Menendez, David Serantes, Juan M Ruso, Daniel Baldomir
In the context of using magnetic nanoparticles for heat-mediated applications, the need of an accurate knowledge of the local (at the nanoparticle level) heat generation in addition to the usually studied global counterpart has been recently highlighted. Such a need requires accurate knowledge of the links among the intrinsic particle properties, system characteristics and experimental conditions. In this work we have investigated the role of the particles' anisotropy polydispersity in relation to the amplitude (Hmax) of the AC magnetic field using a Monte Carlo technique...
May 24, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28535919/precision-iort-image-guided-intraoperative-radiation-therapy-igiort-using-online-treatment-planning-including-tissue-heterogeneity-correction
#20
Frank Schneider, Frederic Bludau, Sven Clausen, Jens Fleckenstein, Udo Obertacke, Frederik Wenz
BACKGROUND: To the present date, IORT has been eye and hand guided without treatment planning and tissue heterogeneity correction. This limits the precision of the application and the precise documentation of the location and the deposited dose in the tissue. Here we present a set-up where we use image guidance by intraoperative cone beam computed tomography (CBCT) for precise online Monte Carlo treatment planning including tissue heterogeneity correction. MATERIALS AND METHODS: An IORT was performed during balloon kyphoplasty using a dedicated Needle Applicator...
May 2017: Physica Medica: PM
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