47. VIEW NORTH OF LITTLE PATUXENT VALLEY: PARKWAY CROSSES LITTLE ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

47. VIEW NORTH OF LITTLE PATUXENT VALLEY: PARKWAY CROSSES LITTLE PATUXENT RIVER BRIDGE, WITH ANNAPOLIS JUNCTION ROAD UNDERPASS IN DISTANCE (COMPARE WITH MD-129-33). (NPS/NCR (cn) 2104-V) - Baltimore-Washington Parkway, Greenbelt, Prince George's County, MD

Numerical Magnitude Representation in Children With Mathematical Difficulties With or Without Reading Difficulties.

PubMed

Tobia, Valentina; Fasola, Anna; Lupieri, Alice; Marzocchi, Gian Marco

2016-01-01

This study aimed to explore the spatial numerical association of response codes (SNARC), the flanker, and the numerical distance effects in children with mathematical difficulties. From a sample of 720 third, fourth, and fifth graders, 60 children were selected and divided into the following three groups: typically developing children (TD; n = 29), children with mathematical difficulties only (MD only; n = 21), and children with mathematical and reading difficulties (MD+RD; n = 10). Children were tested with a numerical Eriksen task that was built to assess SNARC, numerical distance, and flanker (first and second order congruency) effects. Children with MD only showed stronger SNARC and second order congruency effects than did TD children, whereas the numerical distance effects were similar across the three groups. Finally, the first order congruency effect was associated with reading difficulties. These results showed that children with mathematical difficulties with or without reading difficulties were globally more impaired when spatial incompatibilities were presented. © Hammill Institute on Disabilities 2014.

Simulation vs. Reality: A Comparison of In Silico Distance Predictions with DEER and FRET Measurements

PubMed Central

Klose, Daniel; Klare, Johann P.; Grohmann, Dina; Kay, Christopher W. M.; Werner, Finn; Steinhoff, Heinz-Jürgen

2012-01-01

Site specific incorporation of molecular probes such as fluorescent- and nitroxide spin-labels into biomolecules, and subsequent analysis by Förster resonance energy transfer (FRET) and double electron-electron resonance (DEER) can elucidate the distance and distance-changes between the probes. However, the probes have an intrinsic conformational flexibility due to the linker by which they are conjugated to the biomolecule. This property minimizes the influence of the label side chain on the structure of the target molecule, but complicates the direct correlation of the experimental inter-label distances with the macromolecular structure or changes thereof. Simulation methods that account for the conformational flexibility and orientation of the probe(s) can be helpful in overcoming this problem. We performed distance measurements using FRET and DEER and explored different simulation techniques to predict inter-label distances using the Rpo4/7 stalk module of the M. jannaschii RNA polymerase. This is a suitable model system because it is rigid and a high-resolution X-ray structure is available. The conformations of the fluorescent labels and nitroxide spin labels on Rpo4/7 were modeled using in vacuo molecular dynamics simulations (MD) and a stochastic Monte Carlo sampling approach. For the nitroxide probes we also performed MD simulations with explicit water and carried out a rotamer library analysis. Our results show that the Monte Carlo simulations are in better agreement with experiments than the MD simulations and the rotamer library approach results in plausible distance predictions. Because the latter is the least computationally demanding of the methods we have explored, and is readily available to many researchers, it prevails as the method of choice for the interpretation of DEER distance distributions. PMID:22761805

Development of evaluation technique of GMAW welding quality based on statistical analysis

NASA Astrophysics Data System (ADS)

Feng, Shengqiang; Terasaki, Hidenri; Komizo, Yuichi; Hu, Shengsun; Chen, Donggao; Ma, Zhihua

2014-11-01

Nondestructive techniques for appraising gas metal arc welding(GMAW) faults plays a very important role in on-line quality controllability and prediction of the GMAW process. On-line welding quality controllability and prediction have several disadvantages such as high cost, low efficiency, complication and greatly being affected by the environment. An enhanced, efficient evaluation technique for evaluating welding faults based on Mahalanobis distance(MD) and normal distribution is presented. In addition, a new piece of equipment, designated the weld quality tester(WQT), is developed based on the proposed evaluation technique. MD is superior to other multidimensional distances such as Euclidean distance because the covariance matrix used for calculating MD takes into account correlations in the data and scaling. The values of MD obtained from welding current and arc voltage are assumed to follow a normal distribution. The normal distribution has two parameters: the mean µ and standard deviation σ of the data. In the proposed evaluation technique used by the WQT, values of MD located in the range from zero to µ+3 σ are regarded as "good". Two experiments which involve changing the flow of shielding gas and smearing paint on the surface of the substrate are conducted in order to verify the sensitivity of the proposed evaluation technique and the feasibility of using WQT. The experimental results demonstrate the usefulness of the WQT for evaluating welding quality. The proposed technique can be applied to implement the on-line welding quality controllability and prediction, which is of great importance to design some novel equipment for weld quality detection.

Conformational analysis of a condensed macrocyclic β-lactam by NMR and molecular dynamics calculations

NASA Astrophysics Data System (ADS)

Keserű, György M.; Vásárhelyi, Helga; Makara, Gergely

1994-09-01

The conformation of the new macrocyclic β-lactam ( 1) was investigated by NMR and molecular dynamics (MD) calculations. Restraints obtained from NOESY and ROESY experiments were introduced into MD simulations which led to well-defined conformations. The preference for the calculated minimum energy conformation was confirmed by the analysis of vicinal coupling constants. Experimental coupling constants agreed with computed values.

The minimum distance approach to classification

NASA Technical Reports Server (NTRS)

Wacker, A. G.; Landgrebe, D. A.

1971-01-01

The work to advance the state-of-the-art of miminum distance classification is reportd. This is accomplished through a combination of theoretical and comprehensive experimental investigations based on multispectral scanner data. A survey of the literature for suitable distance measures was conducted and the results of this survey are presented. It is shown that minimum distance classification, using density estimators and Kullback-Leibler numbers as the distance measure, is equivalent to a form of maximum likelihood sample classification. It is also shown that for the parametric case, minimum distance classification is equivalent to nearest neighbor classification in the parameter space.

The Ionic Atmosphere around A-RNA: Poisson-Boltzmann and Molecular Dynamics Simulations

PubMed Central

Kirmizialtin, Serdal; Silalahi, Alexander R.J.; Elber, Ron; Fenley, Marcia O.

2012-01-01

The distributions of different cations around A-RNA are computed by Poisson-Boltzmann (PB) equation and replica exchange molecular dynamics (MD). Both the nonlinear PB and size-modified PB theories are considered. The number of ions bound to A-RNA, which can be measured experimentally, is well reproduced in all methods. On the other hand, the radial ion distribution profiles show differences between MD and PB. We showed that PB results are sensitive to ion size and functional form of the solvent dielectric region but not the solvent dielectric boundary definition. Size-modified PB agrees with replica exchange molecular dynamics much better than nonlinear PB when the ion sizes are chosen from atomistic simulations. The distribution of ions 14 Å away from the RNA central axis are reasonably well reproduced by size-modified PB for all ion types with a uniform solvent dielectric model and a sharp dielectric boundary between solvent and RNA. However, this model does not agree with MD for shorter distances from the A-RNA. A distance-dependent solvent dielectric function proposed by another research group improves the agreement for sodium and strontium ions, even for shorter distances from the A-RNA. However, Mg2+ distributions are still at significant variances for shorter distances. PMID:22385854

Application of affinity propagation algorithm based on manifold distance for transformer PD pattern recognition

NASA Astrophysics Data System (ADS)

Wei, B. G.; Huo, K. X.; Yao, Z. F.; Lou, J.; Li, X. Y.

2018-03-01

It is one of the difficult problems encountered in the research of condition maintenance technology of transformers to recognize partial discharge (PD) pattern. According to the main physical characteristics of PD, three models of oil-paper insulation defects were set up in laboratory to study the PD of transformers, and phase resolved partial discharge (PRPD) was constructed. By using least square method, the grey-scale images of PRPD were constructed and features of each grey-scale image were 28 box dimensions and 28 information dimensions. Affinity propagation algorithm based on manifold distance (AP-MD) for transformers PD pattern recognition was established, and the data of box dimension and information dimension were clustered based on AP-MD. Study shows that clustering result of AP-MD is better than the results of affinity propagation (AP), k-means and fuzzy c-means algorithm (FCM). By choosing different k values of k-nearest neighbor, we find clustering accuracy of AP-MD falls when k value is larger or smaller, and the optimal k value depends on sample size.

Quantum coherence generating power, maximally abelian subalgebras, and Grassmannian geometry

NASA Astrophysics Data System (ADS)

Zanardi, Paolo; Campos Venuti, Lorenzo

2018-01-01

We establish a direct connection between the power of a unitary map in d-dimensions (d < ∞) to generate quantum coherence and the geometry of the set Md of maximally abelian subalgebras (of the quantum system full operator algebra). This set can be seen as a topologically non-trivial subset of the Grassmannian over linear operators. The natural distance over the Grassmannian induces a metric structure on Md, which quantifies the lack of commutativity between the pairs of subalgebras. Given a maximally abelian subalgebra, one can define, on physical grounds, an associated measure of quantum coherence. We show that the average quantum coherence generated by a unitary map acting on a uniform ensemble of quantum states in the algebra (the so-called coherence generating power of the map) is proportional to the distance between a pair of maximally abelian subalgebras in Md connected by the unitary transformation itself. By embedding the Grassmannian into a projective space, one can pull-back the standard Fubini-Study metric on Md and define in this way novel geometrical measures of quantum coherence generating power. We also briefly discuss the associated differential metric structures.

TU-H-CAMPUS-JeP2-02: Interobserver Variability of CT, PET-CT and MRI Based Primary Tumor Delineation for Lung Cancer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Karki, K; Hugo, G; Saraiya, S

Purpose: Target delineation in lung cancer radiotherapy has, in general, large variability. MRI has so far not been investigated in detail for lung cancer delineation variability. The purpose of this study is to investigate delineation variability for lung tumors using MRI and compare it to CT alone and PET-CT based delineations. Methods: Seven physicians delineated the primary tumor volumes of nine patients for the following scenarios: (1) CT only; (2) post-contrast T1-weighted MRI registered with diffusion-weighted MRI; and (3) PET-CT fusion images. To compute interobserver variability, the median surface was generated from all observers’ contours and used as the referencemore » surface. A single physician labeled the interface types (tumor to lung, atelectasis (collapsed lung), hilum, mediastinum, or chest-wall) on the median surface. Volume variation (normalized to PET-CT volume), minimum distance (MD), and bidirectional local distance (BLD) between individual observers’ contours and the reference contour were measured. Results: CT- and MRI-based normalized volumes were 1.61±0.76 (mean±SD) and 1.38±0.44, respectively, both significantly larger than PET-CT (p<0.05, paired t-test). The overall uncertainty (root mean square of SD values over all points) of both BLD and MD measures of the observers for the interfaces were not significantly different (p>0.05, two-samples t-test) for all imaging modalities except between tumor-mediastinum and tumor-atelectasis in PET-CT. The largest mean overall uncertainty was observed for tumor-atelectasis interface, the smallest for tumor-mediastinum and tumor-lung interfaces for all modalities. The whole tumor uncertainties for both BLD and MD were not significantly different between any two modalities (p>0.05, paired t-test). Overall uncertainties for the interfaces using BLD were similar to using MD. Conclusion: Large volume variations were observed between the three imaging modalities. Contouring variability appeared to depend on the interface type. This study will be useful for understanding the delineation uncertainty for radiotherapy planning of lung cancer using different imaging modalities. Disclosures: Research agreement with Phillips Healthcare (GH and EW), National Institutes of Health Licensing agreement with Varian Medical Systems (GH and EW), research grants from the National Institute of Health (GH and EW), UpToDate royalties (EW), and none (others). Authors have no potential conflicts of interest to disclose.« less

24 CFR Appendix A to Part 200 - Standards Incorporated by Reference in the Minimum Property Standards for Housing (HUD Handbook...

Code of Federal Regulations, 2012 CFR

2012-04-01

... Design Specification for Wood Construction—1991. American National Standards Institute, 11 West 42nd... Street, New York, NY 10017. ASCE 7-88 Minimum Design Loads for Buildings and Other Structures (Formerly... Institute Building, College Park, MD 20740 Telephone (301) 277-4258. MSI-1-81 Thickness Design—Asphalt...

24 CFR Appendix A to Part 200 - Standards Incorporated by Reference in the Minimum Property Standards for Housing (HUD Handbook...

Code of Federal Regulations, 2011 CFR

2011-04-01

... Design Specification for Wood Construction—1991. American National Standards Institute, 11 West 42nd... Street, New York, NY 10017. ASCE 7-88 Minimum Design Loads for Buildings and Other Structures (Formerly... Institute Building, College Park, MD 20740 Telephone (301) 277-4258. MSI-1-81 Thickness Design—Asphalt...

24 CFR Appendix A to Part 200 - Standards Incorporated by Reference in the Minimum Property Standards for Housing (HUD Handbook...

Code of Federal Regulations, 2013 CFR

2013-04-01

... Design Specification for Wood Construction—1991. American National Standards Institute, 11 West 42nd... Street, New York, NY 10017. ASCE 7-88 Minimum Design Loads for Buildings and Other Structures (Formerly... Institute Building, College Park, MD 20740 Telephone (301) 277-4258. MSI-1-81 Thickness Design—Asphalt...

24 CFR Appendix A to Part 200 - Standards Incorporated by Reference in the Minimum Property Standards for Housing (HUD Handbook...

Code of Federal Regulations, 2014 CFR

2014-04-01

... Design Specification for Wood Construction—1991. American National Standards Institute, 11 West 42nd... Street, New York, NY 10017. ASCE 7-88 Minimum Design Loads for Buildings and Other Structures (Formerly... Institute Building, College Park, MD 20740 Telephone (301) 277-4258. MSI-1-81 Thickness Design—Asphalt...

24 CFR Appendix A to Part 200 - Standards Incorporated by Reference in the Minimum Property Standards for Housing (HUD Handbook...

Code of Federal Regulations, 2010 CFR

2010-04-01

... Design Specification for Wood Construction—1991. American National Standards Institute, 11 West 42nd... Street, New York, NY 10017. ASCE 7-88 Minimum Design Loads for Buildings and Other Structures (Formerly... Institute Building, College Park, MD 20740 Telephone (301) 277-4258. MSI-1-81 Thickness Design—Asphalt...

Match-play activity profile in professional soccer players during official games and the relationship between external and internal load.

PubMed

Suarez-Arrones, L; Torreño, N; Requena, B; Sáez De Villarreal, E; Casamichana, D; Barbero-Alvarez, J C; Munguía-Izquierdo, D

2015-12-01

The aim was to quantify for the first time the physical and physiological profile of professional soccer players in official games using GPS and heart rate (HR) response. Thirty professional soccer players were investigated during a half in competitive club level matches (N.=348) using GPS devices. The relative total distance was 118.9±10.7 m∙min(-1) and player's Work-To-Rest Ratio was 2.1:1. Defenders covered the lowest total distance, while Second-Strikers (2(nd)S) and Wide-Midfielders (W-MD) traveled the greatest total distance. Defenders presented the lowest Work-To-Rest Ratio values. Playing position also impacted on all sprinting performance results, except in average sprint distance and time of sprint. The number of sprints and repeated-sprint sequences recorded by the W-MD and Strikers (S) were significantly greater than any other group. The average HR recorded was 87.1%HRmax and the relationship between the external and internal load value (Effindex) was 1.4 with significant differences in both between playing positions. W-MD recorded a significantly smaller average HR than any other group and Centre-Backs showed a significantly smaller Effindex value than any other group. Conversely, W-MD showed a significantly greater Effindex value than any other group, except the 2(nd)S. This study has verified a number of statistically significant differences between the different playing positions. Coaches should be focused on the specific physical and physiological requirements of the playing positions to optimize the training prescription in soccer. The relationships between external and internal load measures among position-specific indicates that players with less overall running performance during match-play were the worst in Effindex.

Improved Statistical Sampling and Accuracy with Accelerated Molecular Dynamics on Rotatable Torsions.

PubMed

Doshi, Urmi; Hamelberg, Donald

2012-11-13

In enhanced sampling techniques, the precision of the reweighted ensemble properties is often decreased due to large variation in statistical weights and reduction in the effective sampling size. To abate this reweighting problem, here, we propose a general accelerated molecular dynamics (aMD) approach in which only the rotatable dihedrals are subjected to aMD (RaMD), unlike the typical implementation wherein all dihedrals are boosted (all-aMD). Nonrotatable and improper dihedrals are marginally important to conformational changes or the different rotameric states. Not accelerating them avoids the sharp increases in the potential energies due to small deviations from their minimum energy conformations and leads to improvement in the precision of RaMD. We present benchmark studies on two model dipeptides, Ace-Ala-Nme and Ace-Trp-Nme, simulated with normal MD, all-aMD, and RaMD. We carry out a systematic comparison between the performances of both forms of aMD using a theory that allows quantitative estimation of the effective number of sampled points and the associated uncertainty. Our results indicate that, for the same level of acceleration and simulation length, as used in all-aMD, RaMD results in significantly less loss in the effective sample size and, hence, increased accuracy in the sampling of φ-ψ space. RaMD yields an accuracy comparable to that of all-aMD, from simulation lengths 5 to 1000 times shorter, depending on the peptide and the acceleration level. Such improvement in speed and accuracy over all-aMD is highly remarkable, suggesting RaMD as a promising method for sampling larger biomolecules.

Construction of Protograph LDPC Codes with Linear Minimum Distance

NASA Technical Reports Server (NTRS)

Divsalar, Dariush; Dolinar, Sam; Jones, Christopher

2006-01-01

A construction method for protograph-based LDPC codes that simultaneously achieve low iterative decoding threshold and linear minimum distance is proposed. We start with a high-rate protograph LDPC code with variable node degrees of at least 3. Lower rate codes are obtained by splitting check nodes and connecting them by degree-2 nodes. This guarantees the linear minimum distance property for the lower-rate codes. Excluding checks connected to degree-1 nodes, we show that the number of degree-2 nodes should be at most one less than the number of checks for the protograph LDPC code to have linear minimum distance. Iterative decoding thresholds are obtained by using the reciprocal channel approximation. Thresholds are lowered by using either precoding or at least one very high-degree node in the base protograph. A family of high- to low-rate codes with minimum distance linearly increasing in block size and with capacity-approaching performance thresholds is presented. FPGA simulation results for a few example codes show that the proposed codes perform as predicted.

(Non-)symbolic magnitude processing in children with mathematical difficulties: A meta-analysis.

PubMed

Schwenk, Christin; Sasanguie, Delphine; Kuhn, Jörg-Tobias; Kempe, Sophia; Doebler, Philipp; Holling, Heinz

2017-05-01

Symbolic and non-symbolic magnitude representations, measured by digit or dot comparison tasks, are assumed to underlie the development of arithmetic skills. The comparison distance effect (CDE) has been suggested as a hallmark of the preciseness of mental magnitude representations. It implies that two magnitudes are harder to discriminate when the numerical distance between them is small, and may therefore differ in children with mathematical difficulties (MD), i.e. low mathematical achievement or dyscalculia. However, empirical findings on the CDE in children with MD are heterogeneous, and only few studies assess both symbolic and non-symbolic skills. This meta-analysis therefore integrates 44 symbolic and 48 non-symbolic response time (RT) outcomes reported in nineteen studies (N=1630 subjects, aged 6-14 years). Independent of age, children with MD show significantly longer mean RTs than typically achieving controls, particularly on symbolic (Hedges' g=0.75; 95% CI [0.51; 0.99]), but to a significantly lower extent also on non-symbolic (g=0.24; 95% CI [0.13; 0.36]) tasks. However, no group differences were found for the CDE. Extending recent work, these meta-analytical findings on children with MD corroborate the diagnostic importance of magnitude comparison speed in symbolic tasks. By contrast, the validity of CDE measures in assessing MD is questioned. Copyright © 2017 Elsevier Ltd. All rights reserved.

A study of QM/Langevin-MD simulation for oxygen-evolving center of photosystem II

DOE Office of Scientific and Technical Information (OSTI.GOV)

Uchida, Waka; Kimura, Yoshiro; Wakabayashi, Masamitsu

2013-12-10

We have performed three QM/Langevin-MD simulations for oxygen-evolving complex (OEC) and surrounding residues, which are different configurations of the oxidation numbers on Mn atoms in the Mn{sub 4}O{sub 5}Ca cluster. By analyzing these trajectories, we have observed sensitivity of the change to the configuration of Mn oxidation state on O atoms of carboxyl on three amino acids, Glu354, Ala344, and Glu333. The distances from Mn to O atoms in residues contacting with the Mn{sub 4}O{sub 5}Ca cluster were analyzed for the three trajectories. We found the good correlation of the distances among the simulations. However, the distances with Glu354, Ala344,more » and Glu333 have not shown the correlation. These residues can be sensitive index of the changes of Mn oxidation numbers.« less

Daily intermittent hypoxia enhances walking after chronic spinal cord injury

PubMed Central

Hayes, Heather B.; Jayaraman, Arun; Herrmann, Megan; Mitchell, Gordon S.; Rymer, William Z.

2014-01-01

Objectives: To test the hypothesis that daily acute intermittent hypoxia (dAIH) and dAIH combined with overground walking improve walking speed and endurance in persons with chronic incomplete spinal cord injury (iSCI). Methods: Nineteen subjects completed the randomized, double-blind, placebo-controlled, crossover study. Participants received 15, 90-second hypoxic exposures (dAIH, fraction of inspired oxygen [Fio2] = 0.09) or daily normoxia (dSHAM, Fio2 = 0.21) at 60-second normoxic intervals on 5 consecutive days; dAIH was given alone or combined with 30 minutes of overground walking 1 hour later. Walking speed and endurance were quantified using 10-Meter and 6-Minute Walk Tests. The trial is registered at ClinicalTrials.gov (NCT01272349). Results: dAIH improved walking speed and endurance. Ten-Meter Walk time improved with dAIH vs dSHAM after 1 day (mean difference [MD] 3.8 seconds, 95% confidence interval [CI] 1.1–6.5 seconds, p = 0.006) and 2 weeks (MD 3.8 seconds, 95% CI 0.9–6.7 seconds, p = 0.010). Six-Minute Walk distance increased with combined dAIH + walking vs dSHAM + walking after 5 days (MD 94.4 m, 95% CI 17.5–171.3 m, p = 0.017) and 1-week follow-up (MD 97.0 m, 95% CI 20.1–173.9 m, p = 0.014). dAIH + walking increased walking distance more than dAIH after 1 day (MD 67.7 m, 95% CI 1.3–134.1 m, p = 0.046), 5 days (MD 107.0 m, 95% CI 40.6–173.4 m, p = 0.002), and 1-week follow-up (MD 136.0 m, 95% CI 65.3–206.6 m, p < 0.001). Conclusions: dAIH ± walking improved walking speed and distance in persons with chronic iSCI. The impact of dAIH is enhanced by combination with walking, demonstrating that combinatorial therapies may promote greater functional benefits in persons with iSCI. Classification of evidence: This study provides Class I evidence that transient hypoxia (through measured breathing treatments), along with overground walking training, improves walking speed and endurance after iSCI. PMID:24285617

Effect of Weight Transfer on a Vehicle's Stopping Distance.

ERIC Educational Resources Information Center

Whitmire, Daniel P.; Alleman, Timothy J.

1979-01-01

An analysis of the minimum stopping distance problem is presented taking into account the effect of weight transfer on nonskidding vehicles and front- or rear-wheels-skidding vehicles. Expressions for the minimum stopping distances are given in terms of vehicle geometry and the coefficients of friction. (Author/BB)

A Movement Account of Long-Distance Reflexives

ERIC Educational Resources Information Center

McKeown, Rebecca Katherine

2013-01-01

This thesis examines reflexive pronouns, such as Icelandic "sig" (Cf. Thrainsson 2007), which may be bound from outside of an infinitive clause (which I call MD "medium distance" binding) in addition to being bound locally. I propose that such reflexives are linked to their antecedents via sisterhood followed by movement: the…

Benchmarking Commercial Conformer Ensemble Generators.

PubMed

Friedrich, Nils-Ole; de Bruyn Kops, Christina; Flachsenberg, Florian; Sommer, Kai; Rarey, Matthias; Kirchmair, Johannes

2017-11-27

We assess and compare the performance of eight commercial conformer ensemble generators (ConfGen, ConfGenX, cxcalc, iCon, MOE LowModeMD, MOE Stochastic, MOE Conformation Import, and OMEGA) and one leading free algorithm, the distance geometry algorithm implemented in RDKit. The comparative study is based on a new version of the Platinum Diverse Dataset, a high-quality benchmarking dataset of 2859 protein-bound ligand conformations extracted from the PDB. Differences in the performance of commercial algorithms are much smaller than those observed for free algorithms in our previous study (J. Chem. Inf. 2017, 57, 529-539). For commercial algorithms, the median minimum root-mean-square deviations measured between protein-bound ligand conformations and ensembles of a maximum of 250 conformers are between 0.46 and 0.61 Å. Commercial conformer ensemble generators are characterized by their high robustness, with at least 99% of all input molecules successfully processed and few or even no substantial geometrical errors detectable in their output conformations. The RDKit distance geometry algorithm (with minimization enabled) appears to be a good free alternative since its performance is comparable to that of the midranked commercial algorithms. Based on a statistical analysis, we elaborate on which algorithms to use and how to parametrize them for best performance in different application scenarios.

Binding free energies for nicotine analogs inhibiting cytochrome P450 2A6 by a combined use of molecular dynamics simulations and QM/MM-PBSA calculations.

PubMed

Lu, Haiting; Huang, Xiaoqin; AbdulHameed, Mohamed Diwan M; Zhan, Chang-Guo

2014-04-01

Molecular dynamics (MD) simulations and hybrid quantum mechanical/molecular mechanical (QM/MM) calculations have been performed to explore the dynamic behaviors of cytochrome P450 2A6 (CYP2A6) binding with nicotine analogs (that are typical inhibitors) and to calculate their binding free energies in combination with Poisson-Boltzmann surface area (PBSA) calculations. The combined MD simulations and QM/MM-PBSA calculations reveal that the most important structural parameters affecting the CYP2A6-inhibitor binding affinity are two crucial internuclear distances, that is, the distance between the heme iron atom of CYP2A6 and the coordinating atom of the inhibitor, and the hydrogen-bonding distance between the N297 side chain of CYP2A6 and the pyridine nitrogen of the inhibitor. The combined MD simulations and QM/MM-PBSA calculations have led to dynamic CYP2A6-inhibitor binding structures that are consistent with the observed dynamic behaviors and structural features of CYP2A6-inhibitor binding, and led to the binding free energies that are in good agreement with the experimentally-derived binding free energies. The agreement between the calculated binding free energies and the experimentally-derived binding free energies suggests that the combined MD and QM/MM-PBSA approach may be used as a valuable tool to accurately predict the CYP2A6-inhibitor binding affinities in future computational design of new, potent and selective CYP2A6 inhibitors. Copyright © 2014 Elsevier Ltd. All rights reserved.

Multi-site Study of Diffusion Metric Variability: Characterizing the Effects of Site, Vendor, Field Strength, and Echo Time using the Histogram Distance.

PubMed

Helmer, K G; Chou, M-C; Preciado, R I; Gimi, B; Rollins, N K; Song, A; Turner, J; Mori, S

2016-02-27

MRI-based multi-site trials now routinely include some form of diffusion-weighted imaging (DWI) in their protocol. These studies can include data originating from scanners built by different vendors, each with their own set of unique protocol restrictions, including restrictions on the number of available gradient directions, whether an externally-generated list of gradient directions can be used, and restrictions on the echo time (TE). One challenge of multi-site studies is to create a common imaging protocol that will result in a reliable and accurate set of diffusion metrics. The present study describes the effect of site, scanner vendor, field strength, and TE on two common metrics: the first moment of the diffusion tensor field (mean diffusivity, MD), and the fractional anisotropy (FA). We have shown in earlier work that ROI metrics and the mean of MD and FA histograms are not sufficiently sensitive for use in site characterization. Here we use the distance between whole brain histograms of FA and MD to investigate within- and between-site effects. We concluded that the variability of DTI metrics due to site, vendor, field strength, and echo time could influence the results in multi-center trials and that histogram distance is sensitive metrics for each of these variables.

Intrinsic alterations in the partial molar volume on the protein denaturation: surficial Kirkwood-Buff approach.

PubMed

Yu, Isseki; Takayanagi, Masayoshi; Nagaoka, Masataka

2009-03-19

The partial molar volume (PMV) of the protein chymotrypsin inhibitor 2 (CI2) was calculated by all-atom MD simulation. Denatured CI2 showed almost the same average PMV value as that of native CI2. This is consistent with the phenomenological question of the protein volume paradox. Furthermore, using the surficial Kirkwood-Buff approach, spatial distributions of PMV were analyzed as a function of the distance from the CI2 surface. The profiles of the new R-dependent PMV indicate that, in denatured CI2, the reduction in the solvent electrostatic interaction volume is canceled out mainly by an increment in thermal volume in the vicinity of its surface. In addition, the PMV of the denatured CI2 was found to increase in the region in which the number density of water atoms is minimum. These results provide a direct and detailed picture of the mechanism of the protein volume paradox suggested by Chalikian et al.

Cutoff size need not strongly influence molecular dynamics results for solvated polypeptides.

PubMed

Beck, David A C; Armen, Roger S; Daggett, Valerie

2005-01-18

The correct treatment of van der Waals and electrostatic nonbonded interactions in molecular force fields is essential for performing realistic molecular dynamics (MD) simulations of solvated polypeptides. The most computationally tractable treatment of nonbonded interactions in MD utilizes a spherical distance cutoff (typically, 8-12 A) to reduce the number of pairwise interactions. In this work, we assess three spherical atom-based cutoff approaches for use with all-atom explicit solvent MD: abrupt truncation, a CHARMM-style electrostatic shift truncation, and our own force-shifted truncation. The chosen system for this study is an end-capped 17-residue alanine-based alpha-helical peptide, selected because of its use in previous computational and experimental studies. We compare the time-averaged helical content calculated from these MD trajectories with experiment. We also examine the effect of varying the cutoff treatment and distance on energy conservation. We find that the abrupt truncation approach is pathological in its inability to conserve energy. The CHARMM-style shift truncation performs quite well but suffers from energetic instability. On the other hand, the force-shifted spherical cutoff method conserves energy, correctly predicts the experimental helical content, and shows convergence in simulation statistics as the cutoff is increased. This work demonstrates that by using proper and rigorous techniques, it is possible to correctly model polypeptide dynamics in solution with a spherical cutoff. The inherent computational advantage of spherical cutoffs over Ewald summation (and related) techniques is essential in accessing longer MD time scales.

C-1311 (Symadex), a potential anti-cancer drug, intercalates into DNA between A and G moieties. NMR-derived and MD-refined stereostructure of the d(GAGGCCTC)2:C-1311 complex

NASA Astrophysics Data System (ADS)

Laskowski, Tomasz; Borzyszkowska, Julia; Grynda, Jakub; Mazerski, Jan

2017-08-01

Imidazoacridinone C-1311 (Symadex®) is an antitumor agent which has been recommended for Phase II clinical trials a few years ago. Previously, it was shown experimentally that during the initial stage of its action C-1311 forms stable intercalation complexes with DNA duplexes. Herein, a NMR-derived stereostructure of d(GAGGCCTC)2:C-1311 complex was reported. The ligand was found locating itself between A and G moieties, forming symmetrical DNA:drug 1:2 mol/mol complex. Intercalation site was located upon the DNA-ligand proton/proton dipolar couplings observed in the NOESY spectrum and the performed MD simulations. NMR-derived stereostructure was hence refined by restrained MD using distance restraints obtained from the NOESY data and the result was compared with MD-derived structure of the proposed complex, obtained from the calculations performed with distance restraints applied only for hydrogen bonds in the terminal GC base pairs. The results of both simulations were coherent. Basing on the observed C-1311's intercalation sites and on our previous results concerning the d(CGATCG)2:C-1311 complex, we stated that AG/GA sequences are the preferred binding sites of imidazoacridinone C-1311.

The Minimum Binding Energy and Size of Doubly Muonic D3 Molecule

NASA Astrophysics Data System (ADS)

Eskandari, M. R.; Faghihi, F.; Mahdavi, M.

The minimum energy and size of doubly muonic D3 molecule, which two of the electrons are replaced by the much heavier muons, are calculated by the well-known variational method. The calculations show that the system possesses two minimum positions, one at typically muonic distance and the second at the atomic distance. It is shown that at the muonic distance, the effective charge, zeff is 2.9. We assumed a symmetric planar vibrational model between two minima and an oscillation potential energy is approximated in this region.

Simulation of Charged Systems in Heterogeneous Dielectric Media via a True Energy Functional

NASA Astrophysics Data System (ADS)

Jadhao, Vikram; Solis, Francisco J.; de la Cruz, Monica Olvera

2012-11-01

For charged systems in heterogeneous dielectric media, a key obstacle for molecular dynamics (MD) simulations is the need to solve the Poisson equation in the media. This obstacle can be bypassed using MD methods that treat the local polarization charge density as a dynamic variable, but such approaches require access to a true free energy functional, one that evaluates to the equilibrium electrostatic energy at its minimum. In this Letter, we derive the needed functional. As an application, we develop a Car-Parrinello MD method for the simulation of free charges present near a spherical emulsion droplet separating two immiscible liquids with different dielectric constants. Our results show the presence of nonmonotonic ionic profiles in the dielectric with a lower dielectric constant.

The evaluation of alternate methodologies for land cover classification in an urbanizing area

NASA Technical Reports Server (NTRS)

Smekofski, R. M.

1981-01-01

The usefulness of LANDSAT in classifying land cover and in identifying and classifying land use change was investigated using an urbanizing area as the study area. The question of what was the best technique for classification was the primary focus of the study. The many computer-assisted techniques available to analyze LANDSAT data were evaluated. Techniques of statistical training (polygons from CRT, unsupervised clustering, polygons from digitizer and binary masks) were tested with minimum distance to the mean, maximum likelihood and canonical analysis with minimum distance to the mean classifiers. The twelve output images were compared to photointerpreted samples, ground verified samples and a current land use data base. Results indicate that for a reconnaissance inventory, the unsupervised training with canonical analysis-minimum distance classifier is the most efficient. If more detailed ground truth and ground verification is available, the polygons from the digitizer training with the canonical analysis minimum distance is more accurate.

Fundamental Limits of Delay and Security in Device-to-Device Communication

DTIC Science & Technology

2013-01-01

systematic MDS (maximum distance separable) codes and random binning strategies that achieve a Pareto optimal delayreconstruction tradeoff. The erasure MD...file, and a coding scheme based on erasure compression and Slepian-Wolf binning is presented. The coding scheme is shown to provide a Pareto optimal...ble) codes and random binning strategies that achieve a Pareto optimal delay- reconstruction tradeoff. The erasure MD setup is then used to propose a

Multi-site Study of Diffusion Metric Variability: Characterizing the Effects of Site, Vendor, Field Strength, and Echo Time using the Histogram Distance

PubMed Central

Helmer, K. G.; Chou, M-C.; Preciado, R. I.; Gimi, B.; Rollins, N. K.; Song, A.; Turner, J.; Mori, S.

2016-01-01

MRI-based multi-site trials now routinely include some form of diffusion-weighted imaging (DWI) in their protocol. These studies can include data originating from scanners built by different vendors, each with their own set of unique protocol restrictions, including restrictions on the number of available gradient directions, whether an externally-generated list of gradient directions can be used, and restrictions on the echo time (TE). One challenge of multi-site studies is to create a common imaging protocol that will result in a reliable and accurate set of diffusion metrics. The present study describes the effect of site, scanner vendor, field strength, and TE on two common metrics: the first moment of the diffusion tensor field (mean diffusivity, MD), and the fractional anisotropy (FA). We have shown in earlier work that ROI metrics and the mean of MD and FA histograms are not sufficiently sensitive for use in site characterization. Here we use the distance between whole brain histograms of FA and MD to investigate within- and between-site effects. We concluded that the variability of DTI metrics due to site, vendor, field strength, and echo time could influence the results in multi-center trials and that histogram distance is sensitive metrics for each of these variables. PMID:27350723

A multivariate assessment of changes in wetland habitat for waterbirds at Moosehorn National Wildlife Refuge, Maine, USA

USGS Publications Warehouse

Hierl, L.A.; Loftin, C.S.; Longcore, J.R.; McAuley, D.G.; Urban, D.L.

2007-01-01

We assessed changes in vegetative structure of 49 impoundments at Moosehorn National Wildlife Refuge (MNWR), Maine, USA, between the periods 1984-1985 to 2002 with a multivariate, adaptive approach that may be useful in a variety of wetland and other habitat management situations. We used Mahalanobis Distance (MD) analysis to classify the refuge?s wetlands as poor or good waterbird habitat based on five variables: percent emergent vegetation, percent shrub, percent open water, relative richness of vegetative types, and an interspersion juxtaposition index that measures adjacency of vegetation patches. Mahalanobis Distance is a multivariate statistic that examines whether a particular data point is an outlier or a member of a data cluster while accounting for correlations among inputs. For each wetland, we used MD analysis to quantify a distance from a reference condition defined a priori by habitat conditions measured in MNWR wetlands used by waterbirds. Twenty-five wetlands declined in quality between the two periods, whereas 23 wetlands improved. We identified specific wetland characteristics that may be modified to improve habitat conditions for waterbirds. The MD analysis seems ideal for instituting an adaptive wetland management approach because metrics can be easily added or removed, ranges of target habitat conditions can be defined by field-collected data, and the analysis can identify priorities for single or multiple management objectives.

Tapering strategies in elite British endurance runners.

PubMed

Spilsbury, Kate L; Fudge, Barry W; Ingham, Stephen A; Faulkner, Steve H; Nimmo, Myra A

2015-01-01

The aim of the study was to explore pre-competition training practices of elite endurance runners. Training details from elite British middle distance (MD; 800 m and 1500 m), long distance (LD; 3000 m steeplechase to 10,000 m) and marathon (MAR) runners were collected by survey for 7 days in a regular training (RT) phase and throughout a pre-competition taper. Taper duration was [median (interquartile range)] 6 (3) days in MD, 6 (1) days in LD and 14 (8) days in MAR runners. Continuous running volume was reduced to 70 (16)%, 71 (24)% and 53 (12)% of regular levels in MD, LD and MAR runners, respectively (P < 0.05). Interval running volume was reduced compared to regular training (MD; 53 (45)%, LD; 67 (23)%, MAR; 64 (34)%, P < 0.05). During tapering, the peak interval training intensity was above race speed in LD and MAR runners (112 (27)% and 114 (3)%, respectively, P < 0.05), but not different in MD (100 (2)%). Higher weekly continuous running volume and frequency in RT were associated with greater corresponding reductions during the taper (R = -0.70 and R = -0.63, respectively, both P < 0.05). Running intensity during RT was positively associated with taper running intensity (continuous intensity; R = 0.97 and interval intensity; R = 0.81, both P < 0.05). Algorithms were generated to predict and potentially prescribe taper content based on the RT of elite runners. In conclusion, training undertaken prior to the taper in elite endurance runners is predictive of the tapering strategy implemented before competition.

DETERMINING MINIMUM IGNITION ENERGIES AND QUENCHING DISTANCES OF DIFFICULT-TO-IGNITE COMPOUNDS

EPA Science Inventory

Minimum spark energies and corresponding flat-plate electrode quenching distances required to initiate propagation of a combustion wave have been experimentally measured for four flammable hydrofluorocarbon (HFC) refrigerants and propane using ASTM (American Society for Testing a...

Three-dimensional modeling and animation of two carpal bones: a technique.

PubMed

Green, Jason K; Werner, Frederick W; Wang, Haoyu; Weiner, Marsha M; Sacks, Jonathan M; Short, Walter H

2004-05-01

The objectives of this study were to (a). create 3D reconstructions of two carpal bones from single CT data sets and animate these bones with experimental in vitro motion data collected during dynamic loading of the wrist joint, (b). develop a technique to calculate the minimum interbone distance between the two carpal bones, and (c). validate the interbone distance calculation process. This method utilized commercial software to create the animations and an in-house program to interface with three-dimensional CAD software to calculate the minimum distance between the irregular geometries of the bones. This interbone minimum distance provides quantitative information regarding the motion of the bones studied and may help to understand and quantify the effects of ligamentous injury.

41 CFR 302-4.704 - Must we require a minimum driving distance per day?

Code of Federal Regulations, 2010 CFR

2010-07-01

... Federal Travel Regulation System RELOCATION ALLOWANCES PERMANENT CHANGE OF STATION (PCS) ALLOWANCES FOR... driving distance not less than an average of 300 miles per day. However, an exception to the daily minimum... reasons acceptable to you. ...

Mechanism of the G-protein mimetic nanobody binding to a muscarinic G-protein-coupled receptor.

PubMed

Miao, Yinglong; McCammon, J Andrew

2018-03-20

Protein-protein binding is key in cellular signaling processes. Molecular dynamics (MD) simulations of protein-protein binding, however, are challenging due to limited timescales. In particular, binding of the medically important G-protein-coupled receptors (GPCRs) with intracellular signaling proteins has not been simulated with MD to date. Here, we report a successful simulation of the binding of a G-protein mimetic nanobody to the M 2 muscarinic GPCR using the robust Gaussian accelerated MD (GaMD) method. Through long-timescale GaMD simulations over 4,500 ns, the nanobody was observed to bind the receptor intracellular G-protein-coupling site, with a minimum rmsd of 2.48 Å in the nanobody core domain compared with the X-ray structure. Binding of the nanobody allosterically closed the orthosteric ligand-binding pocket, being consistent with the recent experimental finding. In the absence of nanobody binding, the receptor orthosteric pocket sampled open and fully open conformations. The GaMD simulations revealed two low-energy intermediate states during nanobody binding to the M 2 receptor. The flexible receptor intracellular loops contribute remarkable electrostatic, polar, and hydrophobic residue interactions in recognition and binding of the nanobody. These simulations provided important insights into the mechanism of GPCR-nanobody binding and demonstrated the applicability of GaMD in modeling dynamic protein-protein interactions.

Distance estimation and collision prediction for on-line robotic motion planning

NASA Technical Reports Server (NTRS)

Kyriakopoulos, K. J.; Saridis, G. N.

1991-01-01

An efficient method for computing the minimum distance and predicting collisions between moving objects is presented. This problem has been incorporated in the framework of an in-line motion planning algorithm to satisfy collision avoidance between a robot and moving objects modeled as convex polyhedra. In the beginning the deterministic problem, where the information about the objects is assumed to be certain is examined. If instead of the Euclidean norm, L(sub 1) or L(sub infinity) norms are used to represent distance, the problem becomes a linear programming problem. The stochastic problem is formulated, where the uncertainty is induced by sensing and the unknown dynamics of the moving obstacles. Two problems are considered: (1) filtering of the minimum distance between the robot and the moving object, at the present time; and (2) prediction of the minimum distance in the future, in order to predict possible collisions with the moving obstacles and estimate the collision time.

Rate-compatible protograph LDPC code families with linear minimum distance

NASA Technical Reports Server (NTRS)

Divsalar, Dariush (Inventor); Dolinar, Jr., Samuel J (Inventor); Jones, Christopher R. (Inventor)

2012-01-01

Digital communication coding methods are shown, which generate certain types of low-density parity-check (LDPC) codes built from protographs. A first method creates protographs having the linear minimum distance property and comprising at least one variable node with degree less than 3. A second method creates families of protographs of different rates, all having the linear minimum distance property, and structurally identical for all rates except for a rate-dependent designation of certain variable nodes as transmitted or non-transmitted. A third method creates families of protographs of different rates, all having the linear minimum distance property, and structurally identical for all rates except for a rate-dependent designation of the status of certain variable nodes as non-transmitted or set to zero. LDPC codes built from the protographs created by these methods can simultaneously have low error floors and low iterative decoding thresholds, and families of such codes of different rates can be decoded efficiently using a common decoding architecture.

Detection of high GS risk group prostate tumors by diffusion tensor imaging and logistic regression modelling.

PubMed

Ertas, Gokhan

2018-07-01

To assess the value of joint evaluation of diffusion tensor imaging (DTI) measures by using logistic regression modelling to detect high GS risk group prostate tumors. Fifty tumors imaged using DTI on a 3 T MRI device were analyzed. Regions of interests focusing on the center of tumor foci and noncancerous tissue on the maps of mean diffusivity (MD) and fractional anisotropy (FA) were used to extract the minimum, the maximum and the mean measures. Measure ratio was computed by dividing tumor measure by noncancerous tissue measure. Logistic regression models were fitted for all possible pair combinations of the measures using 5-fold cross validation. Systematic differences are present for all MD measures and also for all FA measures in distinguishing the high risk tumors [GS ≥ 7(4 + 3)] from the low risk tumors [GS ≤ 7(3 + 4)] (P < 0.05). Smaller value for MD measures and larger value for FA measures indicate the high risk. The models enrolling the measures achieve good fits and good classification performances (R 2 adj  = 0.55-0.60, AUC = 0.88-0.91), however the models using the measure ratios perform better (R 2 adj  = 0.59-0.75, AUC = 0.88-0.95). The model that employs the ratios of minimum MD and maximum FA accomplishes the highest sensitivity, specificity and accuracy (Se = 77.8%, Sp = 96.9% and Acc = 90.0%). Joint evaluation of MD and FA diffusion tensor imaging measures is valuable to detect high GS risk group peripheral zone prostate tumors. However, use of the ratios of the measures improves the accuracy of the detections substantially. Logistic regression modelling provides a favorable solution for the joint evaluations easily adoptable in clinical practice. Copyright © 2018 Elsevier Inc. All rights reserved.

NMR-NOE and MD simulation study on phospholipid membranes: dependence on membrane diameter and multiple time scale dynamics.

PubMed

Shintani, Megumi; Yoshida, Ken; Sakuraba, Shun; Nakahara, Masaru; Matubayasi, Nobuyuki

2011-07-28

Motional correlation times between the hydrophilic and hydrophobic terminal groups in lipid membranes are studied over a wide range of curvatures using the solution-state (1)H NMR-nuclear Overhauser effect (NOE) and molecular dynamics (MD) simulation. To enable (1)H NMR-NOE measurements for large vesicles, the transient NOE method is combined with the spin-echo method, and is successfully applied to a micelle of 1-palmitoyl-lysophosphatidylcholine (PaLPC) with diameter of 5 nm and to vesicles of dipalmitoylphosphatidylcholine (DPPC) with diameters ranging from 30 to 800 nm. It is found that the NOE intensity increases with the diameter up to ∼100 nm, and the model membrane is considered planar on the molecular level beyond ∼100 nm. While the NOE between the hydrophilic terminal and hydrophobic terminal methyl groups is absent for the micelle, its intensity is comparable to that for the neighboring group for vesicles with larger diameters. The origin of NOE signals between distant sites is analyzed by MD simulations of PaLPC micelles and DPPC planar bilayers. The slow relaxation is shown to yield an observable NOE signal even for the hydrophilic and hydrophobic terminal sites. Since the information on distance and dynamics cannot be separated in the experimental NOE alone, the correlation time in large vesicles is determined by combining the experimental NOE intensity and MD-based distance distribution. For large vesicles, the correlation time is found to vary by 2 orders of magnitude over the proton sites. This study shows that NOE provides dynamic information on large vesicles when combined with MD, which provides structural information. © 2011 American Chemical Society

47 CFR 73.807 - Minimum distance separation between stations.

Code of Federal Regulations, 2010 CFR

2010-10-01

... and the right-hand column lists (for informational purposes only) the minimum distance necessary for...) Within 320 km of the Mexican border, LP100 stations must meet the following separations with respect to any Mexican stations: Mexican station class Co-channel (km) First-adjacent channel (km) Second-third...

Ensemble Weight Enumerators for Protograph LDPC Codes

NASA Technical Reports Server (NTRS)

Divsalar, Dariush

2006-01-01

Recently LDPC codes with projected graph, or protograph structures have been proposed. In this paper, finite length ensemble weight enumerators for LDPC codes with protograph structures are obtained. Asymptotic results are derived as the block size goes to infinity. In particular we are interested in obtaining ensemble average weight enumerators for protograph LDPC codes which have minimum distance that grows linearly with block size. As with irregular ensembles, linear minimum distance property is sensitive to the proportion of degree-2 variable nodes. In this paper the derived results on ensemble weight enumerators show that linear minimum distance condition on degree distribution of unstructured irregular LDPC codes is a sufficient but not a necessary condition for protograph LDPC codes.

Molecular dynamics study of a polymeric reverse osmosis membrane.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harder, E.; Walters, D. E.; Bodnar, Y. D.

2009-07-30

Molecular dynamics (MD) simulations are used to investigate the properties of an atomic model of an aromatic polyamide reverse osmosis membrane. The monomers forming the polymeric membrane are cross-linked progressively on the basis of a heuristic distance criterion during MD simulations until the system interconnectivity reaches completion. Equilibrium MD simulations of the hydrated membrane are then used to determine the density and diffusivity of water within the membrane. Given a 3 MPa pressure differential and a 0.125 {micro}m width membrane, the simulated water flux is calculated to be 1.4 x 10{sup -6} m/s, which is in fair agreement with anmore » experimental flux measurement of 7.7 x 10{sup -6} m/s.« less

Charge Structure and Counterion Distribution in Hexagonal DNA Liquid Crystal

PubMed Central

Dai, Liang; Mu, Yuguang; Nordenskiöld, Lars; Lapp, Alain; van der Maarel, Johan R. C.

2007-01-01

A hexagonal liquid crystal of DNA fragments (double-stranded, 150 basepairs) with tetramethylammonium (TMA) counterions was investigated with small angle neutron scattering (SANS). We obtained the structure factors pertaining to the DNA and counterion density correlations with contrast matching in the water. Molecular dynamics (MD) computer simulation of a hexagonal assembly of nine DNA molecules showed that the inter-DNA distance fluctuates with a correlation time around 2 ns and a standard deviation of 8.5% of the interaxial spacing. The MD simulation also showed a minimal effect of the fluctuations in inter-DNA distance on the radial counterion density profile and significant penetration of the grooves by TMA. The radial density profile of the counterions was also obtained from a Monte Carlo (MC) computer simulation of a hexagonal array of charged rods with fixed interaxial spacing. Strong ordering of the counterions between the DNA molecules and the absence of charge fluctuations at longer wavelengths was shown by the SANS number and charge structure factors. The DNA-counterion and counterion structure factors are interpreted with the correlation functions derived from the Poisson-Boltzmann equation, MD, and MC simulation. Best agreement is observed between the experimental structure factors and the prediction based on the Poisson-Boltzmann equation and/or MC simulation. The SANS results show that TMA is too large to penetrate the grooves to a significant extent, in contrast to what is shown by MD simulation. PMID:17098791

77 FR 18681 - Standard Instrument Approach Procedures, and Takeoff Minimums and Obstacle Departure Procedures...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-03-28

..., Orig-B Falmouth, MA, Cape Cod Coast Guard Air Station, ILS OR LOC RWY 23, Amdt 1 Falmouth, MA, Cape Cod Coast Guard Air Station, ILS OR LOC RWY 32, Amdt 1 Westminster, MD, Carroll County Rgnl/Jack B Poage...

Baby Sling: Is It Safe?

MedlinePlus

Healthy Lifestyle Infant and toddler health Is it safe to hold a baby in a baby sling? Answers from Jay L. Hoecker, M.D. A baby sling — a one-shouldered baby ... sling's weight minimum before placing your newborn in it. Keep your baby's airways unobstructed. Make sure your ...

76 FR 3075 - Notice of Decision to Allow Interstate Movement of Guavas From Hawaii Into the Continental United...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-01-19

... CONTACT: Mr. David Lamb, Import Specialist, PPQ, APHIS, 4700 River Road Unit 133, Riverdale, MD 20737-1236... part 305 with a minimum absorbed dose of 400 Gy. The guavas must be inspected by an inspector in Hawaii...

Impact of the reduced vertical separation minimum on the domestic United States

DOT National Transportation Integrated Search

2009-01-31

Aviation regulatory bodies have enacted the reduced vertical separation minimum standard over most of the globe. The reduced vertical separation minimum is a technique that reduces the minimum vertical separation distance between aircraft from 2000 t...

Online Distance Teaching of Undergraduate Finance: A Case for Musashi University and Konan University, Japan

ERIC Educational Resources Information Center

Kubota, Keiichi; Fujikawa, Kiyoshi

2007-01-01

We implemented a synchronous distance course entitled: Introductory Finance designed for undergraduate students. This course was held between two Japanese universities. Stable Internet connections allowing minimum delay and minimum interruptions of the audio-video streaming signals were used. Students were equipped with their own PCs with…

DOE Office of Scientific and Technical Information (OSTI.GOV)

Singer, Jared W.; Yazaydin, A. O.; Kirkpatrick, Robert J.

Amorphous calcium carbonate (ACC) is a metastable precursor to crystalline CaCO{sub 3} phases that precipitates by aggregation of ion pairs and prenucleation clusters. We use {sup 43}Ca solid-state NMR spectroscopy to probe the local structure and transformation of ACC synthesized from seawater-like solutions with and without Mg{sup 2+} and computational molecular dynamics (MD) simulations to provide more detailed molecular-scale understanding of the ACC structure. The {sup 43}Ca NMR spectra of ACC collected immediately after synthesis consist of broad, featureless resonances with Gaussian line shapes (FWHH = 27.6 {+-} 1 ppm) that do not depend on Mg{sup 2+} or H{sub 2}Omore » content. A correlation between {sup 43}Ca isotropic chemical shifts and mean Ca-O bond distances for crystalline hydrous and anhydrous calcium carbonate phases indicates indistinguishable maximum mean Ca-O bond lengths of {approx}2.45 {angstrom} for all our samples. This value is near the upper end of the published Ca-O bond distance range for biogenic and synthetic ACCs obtained by Ca-X-ray absorption spectroscopy. It is slightly smaller than the values from the structural model of Mgfree ACC by Goodwin et al. obtained from reverse Monte Carlo (RMC) modeling of X-ray scattering data and our own computational molecular dynamics (MD) simulation based on this model. An MD simulation starting with the atomic positions of the Goodwin et al. RMC model using the force field of Raiteri and Gale shows significant structural reorganization during the simulation and that the interconnected carbonate/water-rich channels in the Goodwin et al. model shrink in size over the 2 ns simulation time. The distribution of polyhedrally averaged Ca-O bond distances from the MD simulation is in good agreement with the {sup 43}Ca NMR peak shape, suggesting that local structural disorder dominates the experimental line width of ACC.« less

Protograph LDPC Codes with Node Degrees at Least 3

NASA Technical Reports Server (NTRS)

Divsalar, Dariush; Jones, Christopher

2006-01-01

In this paper we present protograph codes with a small number of degree-3 nodes and one high degree node. The iterative decoding threshold for proposed rate 1/2 codes are lower, by about 0.2 dB, than the best known irregular LDPC codes with degree at least 3. The main motivation is to gain linear minimum distance to achieve low error floor. Also to construct rate-compatible protograph-based LDPC codes for fixed block length that simultaneously achieves low iterative decoding threshold and linear minimum distance. We start with a rate 1/2 protograph LDPC code with degree-3 nodes and one high degree node. Higher rate codes are obtained by connecting check nodes with degree-2 non-transmitted nodes. This is equivalent to constraint combining in the protograph. The condition where all constraints are combined corresponds to the highest rate code. This constraint must be connected to nodes of degree at least three for the graph to have linear minimum distance. Thus having node degree at least 3 for rate 1/2 guarantees linear minimum distance property to be preserved for higher rates. Through examples we show that the iterative decoding threshold as low as 0.544 dB can be achieved for small protographs with node degrees at least three. A family of low- to high-rate codes with minimum distance linearly increasing in block size and with capacity-approaching performance thresholds is presented. FPGA simulation results for a few example codes show that the proposed codes perform as predicted.

Interspecific geographic range size-body size relationship and the diversification dynamics of Neotropical furnariid birds.

PubMed

Inostroza-Michael, Oscar; Hernández, Cristián E; Rodríguez-Serrano, Enrique; Avaria-Llautureo, Jorge; Rivadeneira, Marcelo M

2018-05-01

Among the earliest macroecological patterns documented, is the range and body size relationship, characterized by a minimum geographic range size imposed by the species' body size. This boundary for the geographic range size increases linearly with body size and has been proposed to have implications in lineages evolution and conservation. Nevertheless, the macroevolutionary processes involved in the origin of this boundary and its consequences on lineage diversification have been poorly explored. We evaluate the macroevolutionary consequences of the difference (hereafter the distance) between the observed and the minimum range sizes required by the species' body size, to untangle its role on the diversification of a Neotropical species-rich bird clade using trait-dependent diversification models. We show that speciation rate is a positive hump-shaped function of the distance to the lower boundary. The species with highest and lowest distances to minimum range size had lower speciation rates, while species close to medium distances values had the highest speciation rates. Further, our results suggest that the distance to the minimum range size is a macroevolutionary constraint that affects the diversification process responsible for the origin of this macroecological pattern in a more complex way than previously envisioned. © 2018 The Author(s). Evolution © 2018 The Society for the Study of Evolution.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Holloway, Lawrence E.; Qu, Zhihua; Mohr-Schroeder, Margaret J.

In this study, we consider collaborative power systems education through the FEEDER consortium. To increase students' access to power engineering educational content, the consortium of seven universities was formed. A framework is presented to characterize different collaborative education activities among the universities. Three of these approaches of collaborative educational activities are presented and discussed. These include 1) cross-institutional blended courses ("MS-MD''); 2) cross-institutional distance courses ("SS-MD''); and 3) single-site special experiential courses and concentrated on-site programs available to students across consortium institutions ("MS-SD''). As a result, this paper presents the advantages and disadvantages of each approach.

On the minimum orbital intersection distance computation: a new effective method

NASA Astrophysics Data System (ADS)

Hedo, José M.; Ruíz, Manuel; Peláez, Jesús

2018-06-01

The computation of the Minimum Orbital Intersection Distance (MOID) is an old, but increasingly relevant problem. Fast and precise methods for MOID computation are needed to select potentially hazardous asteroids from a large catalogue. The same applies to debris with respect to spacecraft. An iterative method that strictly meets these two premises is presented.

Reading Skill and the Minimum Distance Principle: A Comparison of Sentence Comprehension in Context and in Isolation.

ERIC Educational Resources Information Center

Goldman, Susan R.

The comprehension of the Minimum Distance Principle was examined in three experiments, using the "tell/promise" sentence construction. Experiment one compared the listening and reading comprehension of singly presented sentences, e.g. "John tells Bill to bake the cake" and "John promises Bill to bake the cake." The…

30 CFR 77.807-3 - Movement of equipment; minimum distance from high-voltage lines.

Code of Federal Regulations, 2010 CFR

2010-07-01

... high-voltage lines. 77.807-3 Section 77.807-3 Mineral Resources MINE SAFETY AND HEALTH ADMINISTRATION... WORK AREAS OF UNDERGROUND COAL MINES Surface High-Voltage Distribution § 77.807-3 Movement of equipment; minimum distance from high-voltage lines. When any part of any equipment operated on the surface of any...

30 CFR 77.807-2 - Booms and masts; minimum distance from high-voltage lines.

Code of Federal Regulations, 2010 CFR

2010-07-01

...-voltage lines. 77.807-2 Section 77.807-2 Mineral Resources MINE SAFETY AND HEALTH ADMINISTRATION... WORK AREAS OF UNDERGROUND COAL MINES Surface High-Voltage Distribution § 77.807-2 Booms and masts; minimum distance from high-voltage lines. The booms and masts of equipment operated on the surface of any...

Modeling of dislocation channel width evolution in irradiated metals

DOE PAGES

Doyle, Peter J.; Benensky, Kelsa M.; Zinkle, Steven J.

2017-11-08

Defect-free dislocation channel formation has been reported to promote plastic instability during tensile testing via localized plastic flow, leading to a distinct loss of ductility and strain hardening in many low-temperature irradiated materials. In order to study the underlying mechanisms governing dislocation channel width and formation, the channel formation process is modeled via a simple stochastic dislocation-jog process dependent upon grain size, defect cluster density, and defect size. Dislocations traverse a field of defect clusters and jog stochastically upon defect interaction, forming channels of low defect-density. And based upon prior molecular dynamics (MD) simulations and in-situ experimental transmission electron microscopymore » (TEM) observations, each dislocation encounter with a dislocation loop or stacking fault tetrahedron (SFT) is assumed to cause complete absorption of the defect cluster, prompting the dislocation to jog up or down by a distance equal to half the defect cluster diameter. Channels are predicted to form rapidly and are comparable to reported TEM measurements for many materials. Predicted channel widths are found to be most strongly dependent on mean defect size and correlated well with a power law dependence on defect diameter and density, and distance from the dislocation source. Due to the dependence of modeled channel width on defect diameter and density, maximum channel width is predicted to slowly increase as accumulated dose increases. The relatively weak predicted dependence of channel formation width with distance, in accordance with a diffusion analogy, implies that after only a few microns from the source, most channels observed via TEM analyses may not appear to vary with distance because of limitations in the field-of-view to a few microns. Furthermore, examinations of the effect of the so-called “source-broadening” mechanism of channel formation showed that its effect is simply to add a minimum thickness to the channel without affecting channel dependence on the given parameters.« less

Modeling of dislocation channel width evolution in irradiated metals

NASA Astrophysics Data System (ADS)

Doyle, Peter J.; Benensky, Kelsa M.; Zinkle, Steven J.

2018-02-01

Defect-free dislocation channel formation has been reported to promote plastic instability during tensile testing via localized plastic flow, leading to a distinct loss of ductility and strain hardening in many low-temperature irradiated materials. In order to study the underlying mechanisms governing dislocation channel width and formation, the channel formation process is modeled via a simple stochastic dislocation-jog process dependent upon grain size, defect cluster density, and defect size. Dislocations traverse a field of defect clusters and jog stochastically upon defect interaction, forming channels of low defect-density. Based upon prior molecular dynamics (MD) simulations and in-situ experimental transmission electron microscopy (TEM) observations, each dislocation encounter with a dislocation loop or stacking fault tetrahedron (SFT) is assumed to cause complete absorption of the defect cluster, prompting the dislocation to jog up or down by a distance equal to half the defect cluster diameter. Channels are predicted to form rapidly and are comparable to reported TEM measurements for many materials. Predicted channel widths are found to be most strongly dependent on mean defect size and correlated well with a power law dependence on defect diameter and density, and distance from the dislocation source. Due to the dependence of modeled channel width on defect diameter and density, maximum channel width is predicted to slowly increase as accumulated dose increases. The relatively weak predicted dependence of channel formation width with distance, in accordance with a diffusion analogy, implies that after only a few microns from the source, most channels observed via TEM analyses may not appear to vary with distance because of limitations in the field-of-view to a few microns. Further, examinations of the effect of the so-called "source-broadening" mechanism of channel formation showed that its effect is simply to add a minimum thickness to the channel without affecting channel dependence on the given parameters.

Modeling of dislocation channel width evolution in irradiated metals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Doyle, Peter J.; Benensky, Kelsa M.; Zinkle, Steven J.

Defect-free dislocation channel formation has been reported to promote plastic instability during tensile testing via localized plastic flow, leading to a distinct loss of ductility and strain hardening in many low-temperature irradiated materials. In order to study the underlying mechanisms governing dislocation channel width and formation, the channel formation process is modeled via a simple stochastic dislocation-jog process dependent upon grain size, defect cluster density, and defect size. Dislocations traverse a field of defect clusters and jog stochastically upon defect interaction, forming channels of low defect-density. And based upon prior molecular dynamics (MD) simulations and in-situ experimental transmission electron microscopymore » (TEM) observations, each dislocation encounter with a dislocation loop or stacking fault tetrahedron (SFT) is assumed to cause complete absorption of the defect cluster, prompting the dislocation to jog up or down by a distance equal to half the defect cluster diameter. Channels are predicted to form rapidly and are comparable to reported TEM measurements for many materials. Predicted channel widths are found to be most strongly dependent on mean defect size and correlated well with a power law dependence on defect diameter and density, and distance from the dislocation source. Due to the dependence of modeled channel width on defect diameter and density, maximum channel width is predicted to slowly increase as accumulated dose increases. The relatively weak predicted dependence of channel formation width with distance, in accordance with a diffusion analogy, implies that after only a few microns from the source, most channels observed via TEM analyses may not appear to vary with distance because of limitations in the field-of-view to a few microns. Furthermore, examinations of the effect of the so-called “source-broadening” mechanism of channel formation showed that its effect is simply to add a minimum thickness to the channel without affecting channel dependence on the given parameters.« less

Direct NOE simulation from long MD trajectories.

PubMed

Chalmers, G; Glushka, J N; Foley, B L; Woods, R J; Prestegard, J H

2016-04-01

A software package, MD2NOE, is presented which calculates Nuclear Overhauser Effect (NOE) build-up curves directly from molecular dynamics (MD) trajectories. It differs from traditional approaches in that it calculates correlation functions directly from the trajectory instead of extracting inverse sixth power distance terms as an intermediate step in calculating NOEs. This is particularly important for molecules that sample conformational states on a timescale similar to molecular reorientation. The package is tested on sucrose and results are shown to differ in small but significant ways from those calculated using an inverse sixth power assumption. Results are also compared to experiment and found to be in reasonable agreement despite an expected underestimation of water viscosity by the water model selected. Copyright © 2016 Elsevier Inc. All rights reserved.

A molecular dynamics simulation study of dynamic process and mesoscopic structure in liquid mixture systems

NASA Astrophysics Data System (ADS)

Yang, Peng

The focus of this dissertation is the Molecular Dynamics (MD) simulation study of two different systems. In thefirst system, we study the dynamic process of graphene exfoliation, particularly graphene dispersion using ionic surfactants (Chapter 2). In the second system, we investigate the mesoscopic structure of binary solute/ionic liquid (IL) mixtures through the comparison between simulations and corresponding experiments (Chapter 3 and 4). In the graphene exfoliation study, we consider two separation mechanisms: changing the interlayer distance and sliding away the relative distance of two single-layer graphene sheets. By calculating the energy barrier as a function of separation (interlayer or sliding-away) distance and performing sodium dodecyl sulfate (SDS) structure analysis around graphene surface in SDS surfactant/water + bilayer graphene mixture systems, we find that the sliding-away mechanism is the dominant, feasible separation process. In this process, the SDS-graphene interaction gradually replaces the graphene-graphene Van der Waals (VdW) interaction, and decreases the energy barrier until almost zero at critical SDS concentration. In solute/IL study, we investigate nonpolar (CS2) and dipolar (CH 3CN) solute/IL mixture systems. MD simulation shows that at low concentrations, IL is nanosegregated into an ionic network and nonpolar domain. It is also found that CS2 molecules tend to be localized into the nonpolar domain, while CH3CN interacts with nonpolar domain as well as with the charged head groups in the ionic network because of its amphiphilicity. At high concentrations, CH3CN molecules eventually disrupt the nanostructural organization. This dissertation is organized in four chapters: (1) introduction to graphene, ionic liquids and the methodology of MD; (2) MD simulation of graphene exfoliation; (3) Nanostructural organization in acetonitrile/IL mixtures; (4) Nanostructural organization in carbon disulfide/IL mixtures; (5) Conclusions. Results of MD simulations of liquid mixture systems car-ried out in this research explain observed experiments and show the details of nanostructural organizations in small solute molecules/IL mixture. Additionally, the research successfully reveals the correct mechanism of graphene exfoliation process in liquid solution. (This will be summarized in Chapter 5.) The research presented in this dissertation enhances our understanding of the microscopic behaviors in complex liquid systems as well as the theoretical method to explore them.

Beyond Pain Relief: Total Knee Replacement Surgery

MedlinePlus

... long distance runners or high performing athletes,” said orthopedic surgeon Joshua J. Jacobs, M.D. NIH’s National Institute of Arthritis and Musculoskeletal and Skin Diseases (NIAMS) supports Dr. Jacobs’ research. The surgery involves replacing weight-bearing surfaces of ...

Mucoid Degeneration of the Anterior Cruciate Ligament: Characterization of Natural History, Femoral Notch Width Index, and Patient Reported Outcome Measures.

PubMed

Hotchen, Andrew J; Demetriou, Charis; Edwards, Dennis; Melton, Joel T K

2018-06-13

The presentation and clinical course of mucoid degeneration of the anterior cruciate ligament (MD-ACL) are poorly documented within the literature. Subsequently, it is under-diagnosed and the optimal management strategy remains ill-defined. Here, we characterize the syndrome associated with MD-ACL and compare the natural clinical course with the outcomes of arthroscopic management. Thirty-one patients with radiological features of MD-ACL over a 2-year period had their clinical notes retrospectively reviewed. Seven patients underwent arthroscopic debridement of the ACL for MD. These were followed up for a minimum of 2 years and an average of 2.8 years from surgery. The remainder were managed conservatively ( n  = 24) and were followed up for a minimum of 2 years and an average of 4.0 years. The notch width index (NWI) and associated pathology was noted. Primary outcome measures were presence of knee pain and use of analgesia. Secondary outcome measures were the Oxford and Lysholm knee scores. The most commonly reported symptoms were posterior knee pain (77.4%) and limitation of terminal flexion (58.1%). All patients who underwent arthroscopic debridement were pain and analgesia free at follow-up. Of the patients who did not undergo arthroscopic surgery, three patients had knee replacement surgery and three were lost to follow-up. The remaining patients, 14/18 (77.8%), reported knee pain and regular analgesia use at follow-up, which was significantly more than the arthroscopic debridement group ( p  < 0.01). The knee scores were significantly better in the arthroscopic debridement group at follow-up (Oxford knee score: 45 vs 34; Lysholm: 92 vs 67; p  < 0.01). Furthermore, the postoperative improvement in the Oxford knee and Lysholm scores compared with preoperatively was 12.1 and 31.8 points, respectively ( p  < 0.01). The NWI was increased in patients with mild-to-severe osteoarthritis (0.266 vs 0.273; p  < 0.05). MD-ACL should be considered in patients who report posterior knee pain, limitation of terminal flexion, and it can be associated with other knee pathologies. MD-ACL can be successfully managed with arthroscopic radio frequency debulking with improvement in quality of life at follow-up. Thieme Medical Publishers 333 Seventh Avenue, New York, NY 10001, USA.

Composition Dependence of the Na(+) Ion Conductivity in 0.5Na2S + 0.5[xGeS2 + (1 - x)PS5/2] Mixed Glass Former Glasses: A Structural Interpretation of a Negative Mixed Glass Former Effect.

PubMed

Martin, Steve W; Bischoff, Christian; Schuller, Katherine

2015-12-24

A negative mixed glass former effect (MGFE) in the Na(+) ion conductivity of glass has been found in 0.5Na2S + 0.5[xGeS2 + (1 - x)PS5/2] glasses where the Na(+) ion conductivity is significantly smaller for all of the ternary glasses than either of the binary end-member glasses. The minimum conductivity of ∼0.4 × 10(-6) (Ω cm)(-1) at 25 °C occurs for the x = 0.7 glass. Prior to this observation, the alkali ion conductivity of sulfide glasses at constant alkali concentration, but variable ratio of one glass former for another (x) ternary mixed glass former (MGF) glasses, has always produced a positive MGFE in the alkali ion conductivity; that is, the ternary glasses have always had higher ion conductivities that either of the end-member binary glasses. While the Na(+) ion conductivity exhibits a single global minimum value, the conductivity activation energy exhibits a bimodal double maximum at x ≈ 0.4 and x ≈ 0.7. The modified Christensen-Martin-Anderson-Stuart (CMAS) model of the activation energies reveals the origin of the negative MGFE to be due to an increase in the dielectric stiffness (a decrease in relative dielectric permittivity) of these glasses. When coupled with an increase in the average Na(+) ion jump distance and a slight increase in the mechanical stiffness of the glass, this causes the activation energy to go through maximum values and thereby produce the negative MGFE. The double maximum in the conductivity activation energy is coincident with double maximums in CMAS calculated strain, ΔES, and Coulombic, ΔEC, activation energies. In these ternary glasses, the increase in the dielectric stiffness of the glass arises from a negative deviation of the limiting high frequency dielectric permittivity as compared to the binary end-member glasses. While the CMAS calculated total activation energies ΔEact = ΔES + ΔEC are found to reproduce the overall shape of the composition dependence of the measured ΔEact values, they are consistently smaller than the measured values for all compositions x. The new concept of an effective Madelung constant for the Na(+) ions in glass is introduced, MD(Na(+)), to account for the difference. Calculated MD(Na(+)) values necessary to bring the CMAS and experimental ΔEact values into agreement are in excellent agreement with nominal values for typical oxide crystals containing Na(+). New MD simulations of oxide glasses were performed and were used to calculate MD(Na(+)) values for Na2O + SiO2 glasses for the first time and were found to agree quite well with the values for the sulfide glasses studied here. Insights from the current study have been used to predict and design new MGF systems that may lead to a positive MGFE in the ionic conductivity.

Protograph based LDPC codes with minimum distance linearly growing with block size

NASA Technical Reports Server (NTRS)

Divsalar, Dariush; Jones, Christopher; Dolinar, Sam; Thorpe, Jeremy

2005-01-01

We propose several LDPC code constructions that simultaneously achieve good threshold and error floor performance. Minimum distance is shown to grow linearly with block size (similar to regular codes of variable degree at least 3) by considering ensemble average weight enumerators. Our constructions are based on projected graph, or protograph, structures that support high-speed decoder implementations. As with irregular ensembles, our constructions are sensitive to the proportion of degree-2 variable nodes. A code with too few such nodes tends to have an iterative decoding threshold that is far from the capacity threshold. A code with too many such nodes tends to not exhibit a minimum distance that grows linearly in block length. In this paper we also show that precoding can be used to lower the threshold of regular LDPC codes. The decoding thresholds of the proposed codes, which have linearly increasing minimum distance in block size, outperform that of regular LDPC codes. Furthermore, a family of low to high rate codes, with thresholds that adhere closely to their respective channel capacity thresholds, is presented. Simulation results for a few example codes show that the proposed codes have low error floors as well as good threshold SNFt performance.

Structure of Poly(dialkylsiloxane) Melts:  Comparisons of Wide-Angle X-ray Scattering, Molecular Dynamics Simulations, and Integral Equation Theory

DOE PAGES

Habenschuss, Anton; Tsige, Mesfin; Curro, John G.; ...

2007-08-21

Here, wide-angle X-ray scattering, molecular dynamics (MD) simulations, and integral equation theory are used to study the structure of poly(diethylsiloxane) (PDES), poly(ethylmethylsiloxane) (PEMS), and poly(dimethylsiloxane) (PDMS) melts. The structure functions of PDES, PEMS, and PDMS are similar, but systematic trends in the intermolecular packing are observed. The local intramolecular structure is extracted from the experimental structure functions. The bond distances and bond angles obtained, including the large Si-O-Si angle, are in good agreement with the explicit atom (EA) and united atom (UA) potentials used in the simulations and theory and from other sources. Very good agreement is found between themore » MD simulations using the EA potentials and the experimental scattering results. Good agreement is also found between the polymer reference interaction site model (PRISM theory) and the UA MD simulations. The intermolecular structure is examined experimentally using an appropriately weighted radial distribution function and with theory and simulation using intermolecular site/site pair correlation functions. Finally, experiment, simulation, and theory show systematic increases in the chain/chain packing distances in the siloxanes as the number of sites in the pendant side chains is increased.« less

An atomistic study of the effect of micro-structure on the HEL evolution in a nanocrystalline aluminum

NASA Astrophysics Data System (ADS)

Valisetty, R.; Rajendran, A.; Dongare, A.; Namburu, R.

2017-06-01

This study focuses on the shock precursor decay phenomena in pure aluminum crystals and nanocrystalline aluminum (nc-Al) systems under one dimensional strain condition using large scale molecular dynamics (MD) simulations. For this purpose, two different atom systems are modeled for the nc-Al: 1) 900 Å thick ( 20 million atoms) with grain sizes (Å): 60, 100, 140 and 180, and 2) 5000 Å thick ( 2 billion atoms) with grain sizes (Å): 180, 500, and 1000. The MD simulations considered a plate-on-plate configuration at five impact velocities between 0.7 km/s to 1.5 km/s. The very large MD results ( 100s of terabytes) are modeled using a material conserving atom slicing method, based on averaged stress distributions along the shock fronts. The effects of grain sizes on dislocation evolutions at the HEL are analyzed in terms of precursor decay profiles at various distances along the shock front. The results indicate that the effect of impact velocity on the HEL amplitudes becomes insignificant after the wave propagates certain characteristic distances. However, the grain size significantly influences the material shock strength. By combining HELs determined from MD results with plate impact experimental data reported in literature for pure aluminum, the precursor decay for nc-Al systems was constructed across nano to macro length scales. The construct is based on the assumption that the plasticity is a result of accumulations of defects or dislocations from a very small scale to a large scale of the material.

Parametrization of Backbone Flexibility in a Coarse-Grained Force Field for Proteins (COFFDROP) Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of All Possible Two-Residue Peptides.

PubMed

Frembgen-Kesner, Tamara; Andrews, Casey T; Li, Shuxiang; Ngo, Nguyet Anh; Shubert, Scott A; Jain, Aakash; Olayiwola, Oluwatoni J; Weishaar, Mitch R; Elcock, Adrian H

2015-05-12

Recently, we reported the parametrization of a set of coarse-grained (CG) nonbonded potential functions, derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acid pairs and designed for use in (implicit-solvent) Brownian dynamics (BD) simulations of proteins; this force field was named COFFDROP (COarse-grained Force Field for Dynamic Representations Of Proteins). Here, we describe the extension of COFFDROP to include bonded backbone terms derived from fitting to results of explicit-solvent MD simulations of all possible two-residue peptides containing the 20 standard amino acids, with histidine modeled in both its protonated and neutral forms. The iterative Boltzmann inversion (IBI) method was used to optimize new CG potential functions for backbone-related terms by attempting to reproduce angle, dihedral, and distance probability distributions generated by the MD simulations. In a simple test of the transferability of the extended force field, the angle, dihedral, and distance probability distributions obtained from BD simulations of 56 three-residue peptides were compared to results from corresponding explicit-solvent MD simulations. In a more challenging test of the COFFDROP force field, it was used to simulate eight intrinsically disordered proteins and was shown to quite accurately reproduce the experimental hydrodynamic radii (Rhydro), provided that the favorable nonbonded interactions of the force field were uniformly scaled downward in magnitude. Overall, the results indicate that the COFFDROP force field is likely to find use in modeling the conformational behavior of intrinsically disordered proteins and multidomain proteins connected by flexible linkers.

Saphenous and Infrapatellar Nerves at the Adductor Canal: Anatomy and Implications in Regional Anesthesia.

PubMed

Anagnostopoulou, Sofia; Anagnostis, George; Saranteas, Theodosios; Mavrogenis, Andreas F; Paraskeuopoulos, Tilemachos

2016-01-01

Conflicting data exist regarding the anatomical relationship of the saphenous and infrapatellar nerves at the adductor canal and the location of the superior foramen of the canal. Therefore, the authors performed a cadaveric study to detail the relationship and course of the saphenous and infrapatellar nerves and the level of the superior foramen of the canal. The adductor canal and subsartorial compartment were dissected in 17 human cadavers. The distance between the superior foramen of the canal and the mid-distance (MD) between the base of the patella and the anterior superior iliac crest were measured; the course of the saphenous and infrapatellar nerves and the level of origin of the infrapatellar branch were detailed. In 13 of 17 specimens, the superior foramen of the adductor canal was distal to the MD (mean, 6.5 cm); in the remaining specimens, it was proximal to the MD. In 12 of 17 specimens, the infrapatellar branch exited the canal separately from the saphenous nerve; in the remaining specimens, it originated caudally to the canal. In all dissections, the infrapatellar branch had a constant course in close proximity to the saphenous nerve within the canal and between the sartorious muscle and femoral artery caudally to the canal. Most commonly, the superior foramen of the adductor canal is located caudally to the MD; the infrapatellar branch originates from the saphenous nerve within the canal and has a constant course in close proximity to the saphenous nerve. These observations should be considered for regional anesthesia techniques at the adductor canal. Copyright 2016, SLACK Incorporated.

RNA unrestrained molecular dynamics ensemble improves agreement with experimental NMR data compared to single static structure: a test case

NASA Astrophysics Data System (ADS)

Beckman, Robert A.; Moreland, David; Louise-May, Shirley; Humblet, Christine

2006-05-01

Nuclear magnetic resonance (NMR) provides structural and dynamic information reflecting an average, often non-linear, of multiple solution-state conformations. Therefore, a single optimized structure derived from NMR refinement may be misleading if the NMR data actually result from averaging of distinct conformers. It is hypothesized that a conformational ensemble generated by a valid molecular dynamics (MD) simulation should be able to improve agreement with the NMR data set compared with the single optimized starting structure. Using a model system consisting of two sequence-related self-complementary ribonucleotide octamers for which NMR data was available, 0.3 ns particle mesh Ewald MD simulations were performed in the AMBER force field in the presence of explicit water and counterions. Agreement of the averaged properties of the molecular dynamics ensembles with NMR data such as homonuclear proton nuclear Overhauser effect (NOE)-based distance constraints, homonuclear proton and heteronuclear 1H-31P coupling constant ( J) data, and qualitative NMR information on hydrogen bond occupancy, was systematically assessed. Despite the short length of the simulation, the ensemble generated from it agreed with the NMR experimental constraints more completely than the single optimized NMR structure. This suggests that short unrestrained MD simulations may be of utility in interpreting NMR results. As expected, a 0.5 ns simulation utilizing a distance dependent dielectric did not improve agreement with the NMR data, consistent with its inferior exploration of conformational space as assessed by 2-D RMSD plots. Thus, ability to rapidly improve agreement with NMR constraints may be a sensitive diagnostic of the MD methods themselves.

Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach

PubMed Central

Hoefling, Martin; Lima, Nicola; Haenni, Dominik; Seidel, Claus A. M.; Schuler, Benjamin; Grubmüller, Helmut

2011-01-01

Förster Resonance Energy Transfer (FRET) experiments probe molecular distances via distance dependent energy transfer from an excited donor dye to an acceptor dye. Single molecule experiments not only probe average distances, but also distance distributions or even fluctuations, and thus provide a powerful tool to study biomolecular structure and dynamics. However, the measured energy transfer efficiency depends not only on the distance between the dyes, but also on their mutual orientation, which is typically inaccessible to experiments. Thus, assumptions on the orientation distributions and averages are usually made, limiting the accuracy of the distance distributions extracted from FRET experiments. Here, we demonstrate that by combining single molecule FRET experiments with the mutual dye orientation statistics obtained from Molecular Dynamics (MD) simulations, improved estimates of distances and distributions are obtained. From the simulated time-dependent mutual orientations, FRET efficiencies are calculated and the full statistics of individual photon absorption, energy transfer, and photon emission events is obtained from subsequent Monte Carlo (MC) simulations of the FRET kinetics. All recorded emission events are collected to bursts from which efficiency distributions are calculated in close resemblance to the actual FRET experiment, taking shot noise fully into account. Using polyproline chains with attached Alexa 488 and Alexa 594 dyes as a test system, we demonstrate the feasibility of this approach by direct comparison to experimental data. We identified cis-isomers and different static local environments as sources of the experimentally observed heterogeneity. Reconstructions of distance distributions from experimental data at different levels of theory demonstrate how the respective underlying assumptions and approximations affect the obtained accuracy. Our results show that dye fluctuations obtained from MD simulations, combined with MC single photon kinetics, provide a versatile tool to improve the accuracy of distance distributions that can be extracted from measured single molecule FRET efficiencies. PMID:21629703

Molecular markers for establishing distinctness in vegetatively propagated crops: a case study in grapevine.

PubMed

Ibáñez, Javier; Vélez, M Dolores; de Andrés, M Teresa; Borrego, Joaquín

2009-11-01

Distinctness, uniformity and stability (DUS) testing of varieties is usually required to apply for Plant Breeders' Rights. This exam is currently carried out using morphological traits, where the establishment of distinctness through a minimum distance is the key issue. In this study, the possibility of using microsatellite markers for establishing the minimum distance in a vegetatively propagated crop (grapevine) has been evaluated. A collection of 991 accessions have been studied with nine microsatellite markers and pair-wise compared, and the highest intra-variety distance and the lowest inter-variety distance determined. The collection included 489 different genotypes, and synonyms and sports. Average values for number of alleles per locus (19), Polymorphic Information Content (0.764) and heterozygosities observed (0.773) and expected (0.785) indicated the high level of polymorphism existing in grapevine. The maximum intra-variety variability found was one allele between two accessions of the same variety, of a total of 3,171 pair-wise comparisons. The minimum inter-variety variability found was two alleles between two pairs of varieties, of a total of 119,316 pair-wise comparisons. In base to these results, the minimum distance required to set distinctness in grapevine with the nine microsatellite markers used could be established in two alleles. General rules for the use of the system as a support for establishing distinctness in vegetatively propagated crops are discussed.

1. VIEW SOUTHWEST, EAST FRONT OF GREENHOUSE #1 (BUILDING 5), ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

1. VIEW SOUTHWEST, EAST FRONT OF GREENHOUSE #1 (BUILDING 5), WITH NORTH FRONT OF SHED (BUILDING 20) IN DISTANCE - U.S. Plant Introduction Station, Greenhouse Nos. 1 & 2, 11601 Old Pond Road, Glenn Dale, Prince George's County, MD

Effect of PDGF-B aptamer on PDGFRβ/PDGF-B interaction: Molecular dynamics study.

PubMed

Vu, Cong Quang; Rotkrua, Pichayanoot; Soontornworajit, Boonchoy; Tantirungrotechai, Yuthana

2018-06-01

PDGFRβ/PDGF-B interaction plays a role in angiogenesis, and is mandatory in wound healing and cancer treatment. It has been reported that the PDGF-B aptamer was able to bind to PDGF-B, thus regulating the angiogenesis. However, the binding interaction between the aptamer and the growth factor, including the binding sites, has not been well investigated. This study applied a molecular dynamics (MD) simulation to investigate the aptamer-growth factor interaction in the presence or absence of a receptor (PDGFRβ). Characterization of the structure of an aptamer-growth factor complex revealed binding sites from each section in the complex. Upon the complex formation, PDGF-B and its aptamer exhibited less flexibility in their molecular movement, as indicated by the minimum values of RMSD, RMSF, loop-to-loop distance, and the summation of PCA eigenvalues. Our study of residue pairwise interaction demonstrated that the binding interaction was mainly contributed by electrostatic interaction between the positively-charged amino acid and the negatively-charged phosphate backbone. The role of the PDGF-B aptamer in PDGFRβ/PDGF-B interaction was also investigated. We demonstrated that the stability of the Apt-PDGF-B complex could prevent the presence of a competitor, of PDGFRβ, interrupting the binding process. Because the aptamer was capable of binding with PDGF-B, and blocking the growth factor from the PDGFRβ, it could down regulate the consequent signaling pathway. We provide evidence that the PDGF-BB aptamer is a promising molecule for regulation of angiogenesis. The MD study provides a molecular understanding to modification of the aptamer binding interaction, which could be used in a number of medical applications. Copyright © 2018 Elsevier Inc. All rights reserved.

LDPC Codes with Minimum Distance Proportional to Block Size

NASA Technical Reports Server (NTRS)

Divsalar, Dariush; Jones, Christopher; Dolinar, Samuel; Thorpe, Jeremy

2009-01-01

Low-density parity-check (LDPC) codes characterized by minimum Hamming distances proportional to block sizes have been demonstrated. Like the codes mentioned in the immediately preceding article, the present codes are error-correcting codes suitable for use in a variety of wireless data-communication systems that include noisy channels. The previously mentioned codes have low decoding thresholds and reasonably low error floors. However, the minimum Hamming distances of those codes do not grow linearly with code-block sizes. Codes that have this minimum-distance property exhibit very low error floors. Examples of such codes include regular LDPC codes with variable degrees of at least 3. Unfortunately, the decoding thresholds of regular LDPC codes are high. Hence, there is a need for LDPC codes characterized by both low decoding thresholds and, in order to obtain acceptably low error floors, minimum Hamming distances that are proportional to code-block sizes. The present codes were developed to satisfy this need. The minimum Hamming distances of the present codes have been shown, through consideration of ensemble-average weight enumerators, to be proportional to code block sizes. As in the cases of irregular ensembles, the properties of these codes are sensitive to the proportion of degree-2 variable nodes. A code having too few such nodes tends to have an iterative decoding threshold that is far from the capacity threshold. A code having too many such nodes tends not to exhibit a minimum distance that is proportional to block size. Results of computational simulations have shown that the decoding thresholds of codes of the present type are lower than those of regular LDPC codes. Included in the simulations were a few examples from a family of codes characterized by rates ranging from low to high and by thresholds that adhere closely to their respective channel capacity thresholds; the simulation results from these examples showed that the codes in question have low error floors as well as low decoding thresholds. As an example, the illustration shows the protograph (which represents the blueprint for overall construction) of one proposed code family for code rates greater than or equal to 1.2. Any size LDPC code can be obtained by copying the protograph structure N times, then permuting the edges. The illustration also provides Field Programmable Gate Array (FPGA) hardware performance simulations for this code family. In addition, the illustration provides minimum signal-to-noise ratios (Eb/No) in decibels (decoding thresholds) to achieve zero error rates as the code block size goes to infinity for various code rates. In comparison with the codes mentioned in the preceding article, these codes have slightly higher decoding thresholds.

Electrofishing distance needed to estimate consistent Index of Biotic Integrity (IBI) scores in raftable Oregon rivers

EPA Science Inventory

An important issue surrounding assessment of riverine fish assemblages is the minimum amount of sampling distance needed to adequately determine biotic condition. Determining adequate sampling distance is important because sampling distance affects estimates of fish assemblage c...

New presentation method for magnetic resonance angiography images based on skeletonization

NASA Astrophysics Data System (ADS)

Nystroem, Ingela; Smedby, Orjan

2000-04-01

Magnetic resonance angiography (MRA) images are usually presented as maximum intensity projections (MIP), and the choice of viewing direction is then critical for the detection of stenoses. We propose a presentation method that uses skeletonization and distance transformations, which visualizes variations in vessel width independent of viewing direction. In the skeletonization, the object is reduced to a surface skeleton and further to a curve skeleton. The skeletal voxels are labeled with their distance to the original background. For the curve skeleton, the distance values correspond to the minimum radius of the object at that point, i.e., half the minimum diameter of the blood vessel at that level. The following image processing steps are performed: resampling to cubic voxels, segmentation of the blood vessels, skeletonization ,and reverse distance transformation on the curve skeleton. The reconstructed vessels may be visualized with any projection method. Preliminary results are shown. They indicate that locations of possible stenoses may be identified by presenting the vessels as a structure with the minimum radius at each point.

Dynamic changes of RNA-sequencing expression for precision medicine: N-of-1-pathways Mahalanobis distance within pathways of single subjects predicts breast cancer survival

PubMed Central

Piegorsch, Walter W.; Lussier, Yves A.

2015-01-01

Motivation: The conventional approach to personalized medicine relies on molecular data analytics across multiple patients. The path to precision medicine lies with molecular data analytics that can discover interpretable single-subject signals (N-of-1). We developed a global framework, N-of-1-pathways, for a mechanistic-anchored approach to single-subject gene expression data analysis. We previously employed a metric that could prioritize the statistical significance of a deregulated pathway in single subjects, however, it lacked in quantitative interpretability (e.g. the equivalent to a gene expression fold-change). Results: In this study, we extend our previous approach with the application of statistical Mahalanobis distance (MD) to quantify personal pathway-level deregulation. We demonstrate that this approach, N-of-1-pathways Paired Samples MD (N-OF-1-PATHWAYS-MD), detects deregulated pathways (empirical simulations), while not inflating false-positive rate using a study with biological replicates. Finally, we establish that N-OF-1-PATHWAYS-MD scores are, biologically significant, clinically relevant and are predictive of breast cancer survival (P < 0.05, n = 80 invasive carcinoma; TCGA RNA-sequences). Conclusion: N-of-1-pathways MD provides a practical approach towards precision medicine. The method generates the magnitude and the biological significance of personal deregulated pathways results derived solely from the patient’s transcriptome. These pathways offer the opportunities for deriving clinically actionable decisions that have the potential to complement the clinical interpretability of personal polymorphisms obtained from DNA acquired or inherited polymorphisms and mutations. In addition, it offers an opportunity for applicability to diseases in which DNA changes may not be relevant, and thus expand the ‘interpretable ‘omics’ of single subjects (e.g. personalome). Availability and implementation: http://www.lussierlab.net/publications/N-of-1-pathways. Contact: yves@email.arizona.edu or piegorsch@math.arizona.edu Supplementary information: Supplementary data are available at Bioinformatics online. PMID:26072495

Hybrid Stochastic Models for Remaining Lifetime Prognosis

DTIC Science & Technology

2004-08-01

literature for techniques and comparisons. Os- ogami and Harchol-Balter [70], Perros [73], Johnson [36], and Altiok [5] provide excellent summaries of...and type of PH-distribution approximation for c2 > 0.5 is not as obvious. In order to use the minimum distance estimation, Perros [73] indicated that...moment-matching techniques. Perros [73] indicated that the maximum likelihood and minimum distance techniques require nonlinear optimization. Johnson

Computational modeling of carbohydrate recognition in protein complex

NASA Astrophysics Data System (ADS)

Ishida, Toyokazu

2017-11-01

To understand the mechanistic principle of carbohydrate recognition in proteins, we propose a systematic computational modeling strategy to identify complex carbohydrate chain onto the reduced 2D free energy surface (2D-FES), determined by MD sampling combined with QM/MM energy corrections. In this article, we first report a detailed atomistic simulation study of the norovirus capsid proteins with carbohydrate antigens based on ab initio QM/MM combined with MD-FEP simulations. The present result clearly shows that the binding geometries of complex carbohydrate antigen are determined not by one single, rigid carbohydrate structure, but rather by the sum of averaged conformations mapped onto the minimum free energy region of QM/MM 2D-FES.

Quantitative evaluation of deep and shallow tissue layers' contribution to fNIRS signal using multi-distance optodes and independent component analysis.

PubMed

Funane, Tsukasa; Atsumori, Hirokazu; Katura, Takusige; Obata, Akiko N; Sato, Hiroki; Tanikawa, Yukari; Okada, Eiji; Kiguchi, Masashi

2014-01-15

To quantify the effect of absorption changes in the deep tissue (cerebral) and shallow tissue (scalp, skin) layers on functional near-infrared spectroscopy (fNIRS) signals, a method using multi-distance (MD) optodes and independent component analysis (ICA), referred to as the MD-ICA method, is proposed. In previous studies, when the signal from the shallow tissue layer (shallow signal) needs to be eliminated, it was often assumed that the shallow signal had no correlation with the signal from the deep tissue layer (deep signal). In this study, no relationship between the waveforms of deep and shallow signals is assumed, and instead, it is assumed that both signals are linear combinations of multiple signal sources, which allows the inclusion of a "shared component" (such as systemic signals) that is contained in both layers. The method also assumes that the partial optical path length of the shallow layer does not change, whereas that of the deep layer linearly increases along with the increase of the source-detector (S-D) distance. Deep- and shallow-layer contribution ratios of each independent component (IC) are calculated using the dependence of the weight of each IC on the S-D distance. Reconstruction of deep- and shallow-layer signals are performed by the sum of ICs weighted by the deep and shallow contribution ratio. Experimental validation of the principle of this technique was conducted using a dynamic phantom with two absorbing layers. Results showed that our method is effective for evaluating deep-layer contributions even if there are high correlations between deep and shallow signals. Next, we applied the method to fNIRS signals obtained on a human head with 5-, 15-, and 30-mm S-D distances during a verbal fluency task, a verbal working memory task (prefrontal area), a finger tapping task (motor area), and a tetrametric visual checker-board task (occipital area) and then estimated the deep-layer contribution ratio. To evaluate the signal separation performance of our method, we used the correlation coefficients of a laser-Doppler flowmetry (LDF) signal and a nearest 5-mm S-D distance channel signal with the shallow signal. We demonstrated that the shallow signals have a higher temporal correlation with the LDF signals and with the 5-mm S-D distance channel than the deep signals. These results show the MD-ICA method can discriminate between deep and shallow signals. Copyright © 2013 Elsevier Inc. All rights reserved.

Evaluation of refractive correction for standard automated perimetry in eyes wearing multifocal contact lenses

PubMed Central

Hirasawa, Kazunori; Ito, Hikaru; Ohori, Yukari; Takano, Yui; Shoji, Nobuyuki

2017-01-01

AIM To evaluate the refractive correction for standard automated perimetry (SAP) in eyes with refractive multifocal contact lenses (CL) in healthy young participants. METHODS Twenty-nine eyes of 29 participants were included. Accommodation was paralyzed in all participants with 1% cyclopentolate hydrochloride. SAP was performed using the Humphrey SITA-standard 24-2 and 10-2 protocol under three refractive conditions: monofocal CL corrected for near distance (baseline); multifocal CL corrected for distance (mCL-D); and mCL-D corrected for near vision using a spectacle lens (mCL-N). Primary outcome measures were the foveal threshold, mean deviation (MD), and pattern standard deviation (PSD). RESULTS The foveal threshold of mCL-N with both the 24-2 and 10-2 protocols significantly decreased by 2.2-2.5 dB (P<0.001), while that of mCL-D with the 24-2 protocol significantly decreased by 1.5 dB (P=0.0427), as compared with that of baseline. Although there was no significant difference between the MD of baseline and mCL-D with the 24-2 and 10-2 protocols, the MD of mCL-N was significantly decreased by 1.0-1.3 dB (P<0.001) as compared with that of both baseline and mCL-D, with both 24-2 and 10-2 protocols. There was no significant difference in the PSD among the three refractive conditions with both the 24-2 and 10-2 protocols. CONCLUSION Despite the induced mydriasis and the optical design of the multifocal lens used in this study, our results indicated that, when the dome-shaped visual field test is performed with eyes with large pupils and wearing refractive multifocal CLs, distance correction without additional near correction is to be recommended. PMID:29062776

Evaluation of refractive correction for standard automated perimetry in eyes wearing multifocal contact lenses.

PubMed

Hirasawa, Kazunori; Ito, Hikaru; Ohori, Yukari; Takano, Yui; Shoji, Nobuyuki

2017-01-01

To evaluate the refractive correction for standard automated perimetry (SAP) in eyes with refractive multifocal contact lenses (CL) in healthy young participants. Twenty-nine eyes of 29 participants were included. Accommodation was paralyzed in all participants with 1% cyclopentolate hydrochloride. SAP was performed using the Humphrey SITA-standard 24-2 and 10-2 protocol under three refractive conditions: monofocal CL corrected for near distance (baseline); multifocal CL corrected for distance (mCL-D); and mCL-D corrected for near vision using a spectacle lens (mCL-N). Primary outcome measures were the foveal threshold, mean deviation (MD), and pattern standard deviation (PSD). The foveal threshold of mCL-N with both the 24-2 and 10-2 protocols significantly decreased by 2.2-2.5 dB ( P <0.001), while that of mCL-D with the 24-2 protocol significantly decreased by 1.5 dB ( P =0.0427), as compared with that of baseline. Although there was no significant difference between the MD of baseline and mCL-D with the 24-2 and 10-2 protocols, the MD of mCL-N was significantly decreased by 1.0-1.3 dB ( P <0.001) as compared with that of both baseline and mCL-D, with both 24-2 and 10-2 protocols. There was no significant difference in the PSD among the three refractive conditions with both the 24-2 and 10-2 protocols. Despite the induced mydriasis and the optical design of the multifocal lens used in this study, our results indicated that, when the dome-shaped visual field test is performed with eyes with large pupils and wearing refractive multifocal CLs, distance correction without additional near correction is to be recommended.

Deriving the number of jobs in proximity services from the number of inhabitants in French rural municipalities.

PubMed

Lenormand, Maxime; Huet, Sylvie; Deffuant, Guillaume

2012-01-01

We use a minimum requirement approach to derive the number of jobs in proximity services per inhabitant in French rural municipalities. We first classify the municipalities according to their time distance in minutes by car to the municipality where the inhabitants go the most frequently to get services (called MFM). For each set corresponding to a range of time distance to MFM, we perform a quantile regression estimating the minimum number of service jobs per inhabitant that we interpret as an estimation of the number of proximity jobs per inhabitant. We observe that the minimum number of service jobs per inhabitant is smaller in small municipalities. Moreover, for municipalities of similar sizes, when the distance to the MFM increases, the number of jobs of proximity services per inhabitant increases.

Ensemble MD simulations restrained via crystallographic data: Accurate structure leads to accurate dynamics

PubMed Central

Xue, Yi; Skrynnikov, Nikolai R

2014-01-01

Currently, the best existing molecular dynamics (MD) force fields cannot accurately reproduce the global free-energy minimum which realizes the experimental protein structure. As a result, long MD trajectories tend to drift away from the starting coordinates (e.g., crystallographic structures). To address this problem, we have devised a new simulation strategy aimed at protein crystals. An MD simulation of protein crystal is essentially an ensemble simulation involving multiple protein molecules in a crystal unit cell (or a block of unit cells). To ensure that average protein coordinates remain correct during the simulation, we introduced crystallography-based restraints into the MD protocol. Because these restraints are aimed at the ensemble-average structure, they have only minimal impact on conformational dynamics of the individual protein molecules. So long as the average structure remains reasonable, the proteins move in a native-like fashion as dictated by the original force field. To validate this approach, we have used the data from solid-state NMR spectroscopy, which is the orthogonal experimental technique uniquely sensitive to protein local dynamics. The new method has been tested on the well-established model protein, ubiquitin. The ensemble-restrained MD simulations produced lower crystallographic R factors than conventional simulations; they also led to more accurate predictions for crystallographic temperature factors, solid-state chemical shifts, and backbone order parameters. The predictions for 15N R1 relaxation rates are at least as accurate as those obtained from conventional simulations. Taken together, these results suggest that the presented trajectories may be among the most realistic protein MD simulations ever reported. In this context, the ensemble restraints based on high-resolution crystallographic data can be viewed as protein-specific empirical corrections to the standard force fields. PMID:24452989

Three-dimensional photography for the evaluation of facial profiles in obstructive sleep apnoea.

PubMed

Lin, Shih-Wei; Sutherland, Kate; Liao, Yu-Fang; Cistulli, Peter A; Chuang, Li-Pang; Chou, Yu-Ting; Chang, Chih-Hao; Lee, Chung-Shu; Li, Li-Fu; Chen, Ning-Hung

2018-06-01

Craniofacial structure is an important determinant of obstructive sleep apnoea (OSA) syndrome risk. Three-dimensional stereo-photogrammetry (3dMD) is a novel technique which allows quantification of the craniofacial profile. This study compares the facial images of OSA patients captured by 3dMD to three-dimensional computed tomography (3-D CT) and two-dimensional (2-D) digital photogrammetry. Measurements were correlated with indices of OSA severity. Thirty-eight patients diagnosed with OSA were included, and digital photogrammetry, 3dMD and 3-D CT were performed. Distances, areas, angles and volumes from the images captured by three methods were analysed. Almost all measurements captured by 3dMD showed strong agreement with 3-D CT measurements. Results from 2-D digital photogrammetry showed poor agreement with 3-D CT. Mandibular width, neck perimeter size and maxillary volume measurements correlated well with the severity of OSA using all three imaging methods. Mandibular length, facial width, binocular width, neck width, cranial base triangle area, cranial base area 1 and middle cranial fossa volume correlated well with OSA severity using 3dMD and 3-D CT, but not with 2-D digital photogrammetry. 3dMD provided accurate craniofacial measurements of OSA patients, which were highly concordant with those obtained by CT, while avoiding the radiation associated with CT. © 2018 Asian Pacific Society of Respirology.

Distance geometry protocol to generate conformations of natural products to structurally interpret ion mobility-mass spectrometry collision cross sections.

PubMed

Stow, Sarah M; Goodwin, Cody R; Kliman, Michal; Bachmann, Brian O; McLean, John A; Lybrand, Terry P

2014-12-04

Ion mobility-mass spectrometry (IM-MS) allows the separation of ionized molecules based on their charge-to-surface area (IM) and mass-to-charge ratio (MS), respectively. The IM drift time data that is obtained is used to calculate the ion-neutral collision cross section (CCS) of the ionized molecule with the neutral drift gas, which is directly related to the ion conformation and hence molecular size and shape. Studying the conformational landscape of these ionized molecules computationally provides interpretation to delineate the potential structures that these CCS values could represent, or conversely, structural motifs not consistent with the IM data. A challenge in the IM-MS community is the ability to rapidly compute conformations to interpret natural product data, a class of molecules exhibiting a broad range of biological activity. The diversity of biological activity is, in part, related to the unique structural characteristics often observed for natural products. Contemporary approaches to structurally interpret IM-MS data for peptides and proteins typically utilize molecular dynamics (MD) simulations to sample conformational space. However, MD calculations are computationally expensive, they require a force field that accurately describes the molecule of interest, and there is no simple metric that indicates when sufficient conformational sampling has been achieved. Distance geometry is a computationally inexpensive approach that creates conformations based on sampling different pairwise distances between the atoms within the molecule and therefore does not require a force field. Progressively larger distance bounds can be used in distance geometry calculations, providing in principle a strategy to assess when all plausible conformations have been sampled. Our results suggest that distance geometry is a computationally efficient and potentially superior strategy for conformational analysis of natural products to interpret gas-phase CCS data.

Distance Geometry Protocol to Generate Conformations of Natural Products to Structurally Interpret Ion Mobility-Mass Spectrometry Collision Cross Sections

PubMed Central

2015-01-01

Ion mobility-mass spectrometry (IM-MS) allows the separation of ionized molecules based on their charge-to-surface area (IM) and mass-to-charge ratio (MS), respectively. The IM drift time data that is obtained is used to calculate the ion-neutral collision cross section (CCS) of the ionized molecule with the neutral drift gas, which is directly related to the ion conformation and hence molecular size and shape. Studying the conformational landscape of these ionized molecules computationally provides interpretation to delineate the potential structures that these CCS values could represent, or conversely, structural motifs not consistent with the IM data. A challenge in the IM-MS community is the ability to rapidly compute conformations to interpret natural product data, a class of molecules exhibiting a broad range of biological activity. The diversity of biological activity is, in part, related to the unique structural characteristics often observed for natural products. Contemporary approaches to structurally interpret IM-MS data for peptides and proteins typically utilize molecular dynamics (MD) simulations to sample conformational space. However, MD calculations are computationally expensive, they require a force field that accurately describes the molecule of interest, and there is no simple metric that indicates when sufficient conformational sampling has been achieved. Distance geometry is a computationally inexpensive approach that creates conformations based on sampling different pairwise distances between the atoms within the molecule and therefore does not require a force field. Progressively larger distance bounds can be used in distance geometry calculations, providing in principle a strategy to assess when all plausible conformations have been sampled. Our results suggest that distance geometry is a computationally efficient and potentially superior strategy for conformational analysis of natural products to interpret gas-phase CCS data. PMID:25360896

Reliability Based Geometric Design of Horizontal Circular Curves

NASA Astrophysics Data System (ADS)

Rajbongshi, Pabitra; Kalita, Kuldeep

2018-06-01

Geometric design of horizontal circular curve primarily involves with radius of the curve and stopping sight distance at the curve section. Minimum radius is decided based on lateral thrust exerted on the vehicles and the minimum stopping sight distance is provided to maintain the safety in longitudinal direction of vehicles. Available sight distance at site can be regulated by changing the radius and middle ordinate at the curve section. Both radius and sight distance depend on design speed. Speed of vehicles at any road section is a variable parameter and therefore, normally the 98th percentile speed is taken as the design speed. This work presents a probabilistic approach for evaluating stopping sight distance, considering the variability of all input parameters of sight distance. It is observed that the 98th percentile sight distance value is much lower than the sight distance corresponding to 98th percentile speed. The distribution of sight distance parameter is also studied and found to follow a lognormal distribution. Finally, the reliability based design charts are presented for both plain and hill regions, and considering the effect of lateral thrust.

A unique concept for automatically controlling the braking action of wheeled vehicles during minimum distance stops

NASA Technical Reports Server (NTRS)

Barthlome, D. E.

1975-01-01

Test results of a unique automatic brake control system are outlined and a comparison is made of its mode of operation to that of an existing skid control system. The purpose of the test system is to provide automatic control of braking action such that hydraulic brake pressure is maintained at a near constant, optimum value during minimum distance stops.

Detection of terrain indices related to soil salinity and mapping salt-affected soils using remote sensing and geostatistical techniques.

PubMed

Triki Fourati, Hela; Bouaziz, Moncef; Benzina, Mourad; Bouaziz, Samir

2017-04-01

Traditional surveying methods of soil properties over landscapes are dramatically cost and time-consuming. Thus, remote sensing is a proper choice for monitoring environmental problem. This research aims to study the effect of environmental factors on soil salinity and to map the spatial distribution of this salinity over the southern east part of Tunisia by means of remote sensing and geostatistical techniques. For this purpose, we used Advanced Spaceborne Thermal Emission and Reflection Radiometer data to depict geomorphological parameters: elevation, slope, plan curvature (PLC), profile curvature (PRC), and aspect. Pearson correlation between these parameters and soil electrical conductivity (EC soil ) showed that mainly slope and elevation affect the concentration of salt in soil. Moreover, spectral analysis illustrated the high potential of short-wave infrared (SWIR) bands to identify saline soils. To map soil salinity in southern Tunisia, ordinary kriging (OK), minimum distance (MD) classification, and simple regression (SR) were used. The findings showed that ordinary kriging technique provides the most reliable performances to identify and classify saline soils over the study area with a root mean square error of 1.83 and mean error of 0.018.

Parameterization of backbone flexibility in a coarse-grained force field for proteins (COFFDROP) derived from all-atom explicit-solvent molecular dynamics simulations of all possible two-residue peptides

PubMed Central

Frembgen-Kesner, Tamara; Andrews, Casey T.; Li, Shuxiang; Ngo, Nguyet Anh; Shubert, Scott A.; Jain, Aakash; Olayiwola, Oluwatoni; Weishaar, Mitch R.; Elcock, Adrian H.

2015-01-01

Recently, we reported the parameterization of a set of coarse-grained (CG) nonbonded potential functions, derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acid pairs, and designed for use in (implicit-solvent) Brownian dynamics (BD) simulations of proteins; this force field was named COFFDROP (COarse-grained Force Field for Dynamic Representations Of Proteins). Here, we describe the extension of COFFDROP to include bonded backbone terms derived from fitting to results of explicit-solvent MD simulations of all possible two-residue peptides containing the 20 standard amino acids, with histidine modeled in both its protonated and neutral forms. The iterative Boltzmann inversion (IBI) method was used to optimize new CG potential functions for backbone-related terms by attempting to reproduce angle, dihedral and distance probability distributions generated by the MD simulations. In a simple test of the transferability of the extended force field, the angle, dihedral and distance probability distributions obtained from BD simulations of 56 three-residue peptides were compared to results from corresponding explicit-solvent MD simulations. In a more challenging test of the COFFDROP force field, it was used to simulate eight intrinsically disordered proteins and was shown to quite accurately reproduce the experimental hydrodynamic radii (Rhydro), provided that the favorable nonbonded interactions of the force field were uniformly scaled downwards in magnitude. Overall, the results indicate that the COFFDROP force field is likely to find use in modeling the conformational behavior of intrinsically disordered proteins and multi-domain proteins connected by flexible linkers. PMID:26574429

Gender differences in locomotor and stereotypic behavior associated with l-carnitine treatment in mice.

PubMed

Benvenga, Salvatore; Itri, Elenora; Hauser, Peter; De Tolla, Louis; Yu, Sui-Foh; Testa, Giuseppe; Pappalardo, Maria Angela; Trimarchi, Francesco; Amato, Antonino

2011-02-01

The carnitines exert neuroprotective and neuromodulatory actions, and carnitine supplementation increases locomotor activity (LMA) in experimental animals. We measured 13 indexes of LMA and 3 indexes of stereotypic activity (STA) in adult male and female caged mice. In a randomized 4-week trial, 10 males and 10 females received 50 mg/kg body weight PO l-carnitine, and another 10 males and 10 females received placebo. Compared with placebo-treated females, placebo-treated males had a greater number of stereotypies (NSTs), stereotypy counts (STCs), stereotypy time (STT), and right front time (RFT), but smaller total distance traveled (TDT), margin distance (MD), number of vertical movements (NVMs), and left rear time (LRT). Compared with placebo-treated males, carnitine-treated males had greater horizontal activity (HA), movement time (MT), NVM, STT, TDT, STC, MD, LRT, and clockwise revolutions (CRs), but smaller left front time (LFT) and RFT. Compared with placebo-treated females, carnitine-treated females had greater NST, STC, STT, LFT, and RFT, but smaller NM, HA, NVM, VA, MT, anticlockwise revolutions (ACRs), CR, TDT, and MD; right rear time (RRT) remained statistically insignificant across all comparisons. In summary, l-carnitine caused gender differences to persist for STC, diminish for NST and STT, disappear for LRT and NVM, change in the opposite direction for TDT and MD, appear de novo for HA, VA, NM, MT, and LFT, and remain absent for RRT and ACR. Some indexes of LMA and STA are sexually dimorphic in adult mice, and l-carnitine differentially maintains, diminishes/cancels, inverts, or creates the sexual dimorphism of particular indexes. Copyright © 2011 Elsevier HS Journals, Inc. All rights reserved.

Severity of Visual Field Loss and Health Related Quality of Life

PubMed Central

McKean-Cowdin, Roberta; Varma, Rohit; Wu, Joanne; Hays, Ron D.; Azen, Stanley P.

2009-01-01

Purpose To examine the association between severity of visual field loss (VFL) and self-reported health-related quality of life (HRQOL) in a population-based sample. Design Population-based cross-sectional study. Methods Participants in the Los Angeles Latino Eye Study underwent a comprehensive ophthalmic examination including visual field testing using the Humphrey Automated Field Analyzer II (SITA Standard 24-2). Mean Deviation (MD) scores were used to determine severity of VFL both as a continuous variable and stratified by severity: no VFL (MD≥ − 2 decibels [dB]), mild VFL (6dB

The impact of pneumatic tube system on routine laboratory parameters: a systematic review and meta-analysis.

PubMed

Kapoula, Georgia V; Kontou, Panagiota I; Bagos, Pantelis G

2017-10-26

Pneumatic tube system (PTS) is a widely used method of transporting blood samples in hospitals. The aim of this study was to evaluate the effects of the PTS transport in certain routine laboratory parameters as it has been implicated with hemolysis. A systematic review and a meta-analysis were conducted. PubMed and Scopus databases were searched (up until November 2016) to identify prospective studies evaluating the impact of PTS transport in hematological, biochemical and coagulation measurements. The random-effects model was used in the meta-analysis utilizing the mean difference (MD). Heterogeneity was quantitatively assessed using the Cohran's Q and the I2 index. Subgroup analysis, meta-regression analysis, sensitivity analysis, cumulative meta-analysis and assessment of publication bias were performed for all outcomes. From a total of 282 studies identified by the searching procedure, 24 were finally included in the meta-analysis. The meta-analysis yielded statistically significant results for potassium (K) [MD=0.04 mmol/L; 95% confidence interval (CI)=0.015-0.065; p=0.002], lactate dehydrogenase (LDH) (MD=10.343 U/L; 95% CI=6.132-14.554; p<10-4) and aspartate aminotransferase (AST) (MD=1.023 IU/L; 95% CI=0.344-1.702; p=0.003). Subgroup analysis and random-effects meta-regression analysis according to the speed and distance of the samples traveled via the PTS revealed that there is relation between the rate and the distance of PTS with the measurements of K, LDH, white blood cells and red blood cells. This meta-analysis suggests that PTS may be associated with alterations in K, LDH and AST measurements. Although these findings may not have any significant clinical effect on laboratory results, it is wise that each hospital validates their PTS.

Distance estimation and collision prediction for on-line robotic motion planning

NASA Technical Reports Server (NTRS)

Kyriakopoulos, K. J.; Saridis, G. N.

1992-01-01

An efficient method for computing the minimum distance and predicting collisions between moving objects is presented. This problem is incorporated into the framework of an in-line motion-planning algorithm to satisfy collision avoidance between a robot and moving objects modeled as convex polyhedra. In the beginning, the deterministic problem where the information about the objects is assumed to be certain is examined. L(1) or L(infinity) norms are used to represent distance and the problem becomes a linear programming problem. The stochastic problem is formulated where the uncertainty is induced by sensing and the unknown dynamics of the moving obstacles. Two problems are considered: First, filtering of the distance between the robot and the moving object at the present time. Second, prediction of the minimum distance in the future in order to predict the collision time.

MDTRA: a molecular dynamics trajectory analyzer with a graphical user interface.

PubMed

Popov, Alexander V; Vorobjev, Yury N; Zharkov, Dmitry O

2013-02-05

Most of existing software for analysis of molecular dynamics (MD) simulation results is based on command-line, script-guided processes that require the researchers to have an idea about programming language constructions used, often applied to the one and only product. Here, we describe an open-source cross-platform program, MD Trajectory Reader and Analyzer (MDTRA), that performs a large number of MD analysis tasks assisted with a graphical user interface. The program has been developed to facilitate the process of search and visualization of results. MDTRA can handle trajectories as sets of protein data bank files and presents tools and guidelines to convert some other trajectory formats into such sets. The parameters analyzed by MDTRA include interatomic distances, angles, dihedral angles, angles between planes, one-dimensional and two-dimensional root-mean-square deviation, solvent-accessible area, and so on. As an example of using the program, we describe the application of MDTRA to analyze the MD of formamidopyrimidine-DNA glycosylase, a DNA repair enzyme from Escherichia coli. Copyright © 2012 Wiley Periodicals, Inc.

A comparison of the upper limb movement kinematics utilized by children playing virtual and real table tennis.

PubMed

Bufton, Amy; Campbell, Amity; Howie, Erin; Straker, Leon

2014-12-01

Active virtual games (AVG) may facilitate gross motor skill development, depending on their fidelity. This study compared the movement patterns of nineteen 10-12 yr old children, while playing table tennis on three AVG consoles (Nintendo Wii, Xbox Kinect, Sony Move) and as a real world task. Wrist and elbow joint angles and hand path distance and speed were captured. Children playing real table tennis had significantly smaller (e.g. Wrist Angle Forehand Real-Kinect: Mean Difference (MD): -18.2°, 95% Confidence Interval (CI): -26.15 to -10.26) and slower (e.g. Average Speed Forehand Real-Kinect: MD: -1.98 ms(-1), 95% CI: -2.35 to -1.61) movements than when using all three AVGs. Hand path distance was smaller in forehand and backhand strokes (e.g. Kinect-Wii: MD: 0.46 m, 95% CI: 0.13-0.79) during playing with Kinect than Move and Wii. The movement patterns when playing real and virtual table tennis were different and this may impede the development of real world gross motor skills. Several elements, including display, input and task characteristics, may have contributed to the differences in movement patterns observed. Understanding the interface components for AVGs may help development of higher fidelity games to potentially enhance the development of gross motor skill and thus participation in PA. Copyright © 2014 Elsevier B.V. All rights reserved.

Functional connectivity analysis in EEG source space: The choice of method

PubMed Central

Knyazeva, Maria G.

2017-01-01

Functional connectivity (FC) is among the most informative features derived from EEG. However, the most straightforward sensor-space analysis of FC is unreliable owing to volume conductance effects. An alternative—source-space analysis of FC—is optimal for high- and mid-density EEG (hdEEG, mdEEG); however, it is questionable for widely used low-density EEG (ldEEG) because of inadequate surface sampling. Here, using simulations, we investigate the performance of the two source FC methods, the inverse-based source FC (ISFC) and the cortical partial coherence (CPC). To examine the effects of localization errors of the inverse method on the FC estimation, we simulated an oscillatory source with varying locations and SNRs. To compare the FC estimations by the two methods, we simulated two synchronized sources with varying between-source distance and SNR. The simulations were implemented for hdEEG, mdEEG, and ldEEG. We showed that the performance of both methods deteriorates for deep sources owing to their inaccurate localization and smoothing. The accuracy of both methods improves with the increasing between-source distance. The best ISFC performance was achieved using hd/mdEEG, while the best CPC performance was observed with ldEEG. In conclusion, with hdEEG, ISFC outperforms CPC and therefore should be the preferred method. In the studies based on ldEEG, the CPC is a method of choice. PMID:28727750

The origin of consistent protein structure refinement from structural averaging.

PubMed

Park, Hahnbeom; DiMaio, Frank; Baker, David

2015-06-02

Recent studies have shown that explicit solvent molecular dynamics (MD) simulation followed by structural averaging can consistently improve protein structure models. We find that improvement upon averaging is not limited to explicit water MD simulation, as consistent improvements are also observed for more efficient implicit solvent MD or Monte Carlo minimization simulations. To determine the origin of these improvements, we examine the changes in model accuracy brought about by averaging at the individual residue level. We find that the improvement in model quality from averaging results from the superposition of two effects: a dampening of deviations from the correct structure in the least well modeled regions, and a reinforcement of consistent movements towards the correct structure in better modeled regions. These observations are consistent with an energy landscape model in which the magnitude of the energy gradient toward the native structure decreases with increasing distance from the native state. Copyright © 2015 Elsevier Ltd. All rights reserved.

49 CFR 175.706 - Separation distances for undeveloped film from packages containing Class 7 (radioactive) materials.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 49 Transportation 2 2014-10-01 2014-10-01 false Separation distances for undeveloped film from... Classification of Material § 175.706 Separation distances for undeveloped film from packages containing Class 7... film. Transport index Minimum separation distance to nearest undeveloped film for various times in...

49 CFR 175.706 - Separation distances for undeveloped film from packages containing Class 7 (radioactive) materials.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 49 Transportation 2 2011-10-01 2011-10-01 false Separation distances for undeveloped film from... Classification of Material § 175.706 Separation distances for undeveloped film from packages containing Class 7... film. Transport index Minimum separation distance to nearest undeveloped film for various times in...

49 CFR 175.706 - Separation distances for undeveloped film from packages containing Class 7 (radioactive) materials.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 49 Transportation 2 2013-10-01 2013-10-01 false Separation distances for undeveloped film from... Classification of Material § 175.706 Separation distances for undeveloped film from packages containing Class 7... film. Transport index Minimum separation distance to nearest undeveloped film for various times in...

49 CFR 175.706 - Separation distances for undeveloped film from packages containing Class 7 (radioactive) materials.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 49 Transportation 2 2012-10-01 2012-10-01 false Separation distances for undeveloped film from... Classification of Material § 175.706 Separation distances for undeveloped film from packages containing Class 7... film. Transport index Minimum separation distance to nearest undeveloped film for various times in...

49 CFR 175.706 - Separation distances for undeveloped film from packages containing Class 7 (radioactive) materials.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 49 Transportation 2 2010-10-01 2010-10-01 false Separation distances for undeveloped film from... Classification of Material § 175.706 Separation distances for undeveloped film from packages containing Class 7... film. Transport index Minimum separation distance to nearest undeveloped film for various times in...

[Research on outlier detection methods for determination of oil yield in oil shales using near-infrared spectroscopy].

PubMed

Zhang, Huai-zhu; Lin, Jun; Zhang, Huai-Zhu

2014-06-01

In the present paper, the outlier detection methods for determination of oil yield in oil shale using near-infrared (NIR) diffuse reflection spectroscopy was studied. During the quantitative analysis with near-infrared spectroscopy, environmental change and operator error will both produce outliers. The presence of outliers will affect the overall distribution trend of samples and lead to the decrease in predictive capability. Thus, the detection of outliers are important for the construction of high-quality calibration models. The methods including principal component analysis-Mahalanobis distance (PCA-MD) and resampling by half-means (RHM) were applied to the discrimination and elimination of outliers in this work. The thresholds and confidences for MD and RHM were optimized using the performance of partial least squares (PLS) models constructed after the elimination of outliers, respectively. Compared with the model constructed with the data of full spectrum, the values of RMSEP of the models constructed with the application of PCA-MD with a threshold of a value equal to the sum of average and standard deviation of MD, RHM with the confidence level of 85%, and the combination of PCA-MD and RHM, were reduced by 48.3%, 27.5% and 44.8%, respectively. The predictive ability of the calibration model has been improved effectively.

Investigation of the structure and stability of SnO2 nanocrystal and its surface-bound water

NASA Astrophysics Data System (ADS)

Wang, H.; Wesolowski, D. J.; Proffen, T. E.; Kolesnikov, A. I.; Vlcek, L.; Wang, W.; Feygenson, M.; Sofo, J. O.; Anovitz, L.

2012-12-01

Driven partly by a myriad use of engineered metal oxide nanoparticles, understanding their stabilities and interactions with environmental matrix during and after applications are desired. SnO2 (cassiterite) is one of the frequently used oxides in solid-state gas sensors and oxidation catalysts. A close relationship between the gas sensitivity and catalysis of oxides with their surface chemistry ensures continuous interests in the study of SnO2-water interfacial complexity (unavoidable "contamination" in which water can potentially participate in reactions and change SnO2 conductivity). Such information is important, as the existence of hydration layers on the surface of SnO2 nanoparticles not only play a critical role in stabilizing the nanoparticle but also affect its selectivity/sensitivity, as a nanosensor. SnO2 nanoparticles (2-5 nm) synthesized by a wet chemical route are dominated by {110} faces and are capped with H2O or D2O water molecules (after purification), depending on isotopic composition of water used for syntheses. When water is in direct contact with terminal Sn and O atoms, there is a controversial argument as to whether or not dissociative adsorption occurs (i.e., formation of hydroxyl groups). Although theoretical studies point toward a tendency for dissociative configuration in the direct contact layer, experimental studies have not unambiguously confirmed this conclusion. We present combined investigations using neutron total scattering (NPDF at the NOMAD beamline, SNS) and inelastic neutron scattering (INS at the SEQUOIA beamline, SNS) techniques as static and dynamic probes to reveal structure and dynamics of water and SnO2 nanocrystalline stability upon dehydration. The NPDF results (measured with deuterated samples) suggest layered water configurations with G(r) signals dominated by O-D bonds at 0.98 Å, and the second hydration layer that gives a broad peak at 2.5-4 Å. There is no evidence of a third hydration layer at 5-7 Å as shown by our previous molecular dynamic (MD) simulations, perhaps because this outermost hydration layer is not laterally-ordered parallel to the oxide surface and thus contributes a much weaker G(r) signal than the first two layers. Additionally, due to the relatively broad distribution of D-D distances and Fourier termination ripples, NPDF results cannot provide unambiguous evidence about the formation of hydroxylated surfaces, even though the dissociative MD model gives a better fitted result. Upon heating to 250 °C (at 10-7 bar), SnO2 nanoparticles start to show surface transformation and increased crystallinity before completion of dehydration. This likely corresponds to the minimum concentration of surface-bound groups required to stabilize the nanoparticles (i.e., < 0.7 monolayer coverage). Attempts to remove D2O/OD- groups below this threshold lead to rapidly increase of crystallinity. INS experiments on SnO2 nanoparticles with a minimum threshold coverage and with those from a fully hydrated sample clearly suggested dissociated water configurations with no observations of H2O bending modes in the sample with a minimum threshold coverage. Corresponding ab initio MD simulation on SnO2 (110) surface for a comparison with INS results is underway to provide a complete picture of SnO2-water surface dynamics.

Minimum separation distances for natural gas pipeline and boilers in the 300 area, Hanford Site

DOE Office of Scientific and Technical Information (OSTI.GOV)

Daling, P.M.; Graham, T.M.

1997-08-01

The U.S. Department of Energy (DOE) is proposing actions to reduce energy expenditures and improve energy system reliability at the 300 Area of the Hanford Site. These actions include replacing the centralized heating system with heating units for individual buildings or groups of buildings, constructing a new natural gas distribution system to provide a fuel source for many of these units, and constructing a central control building to operate and maintain the system. The individual heating units will include steam boilers that are to be housed in individual annex buildings located at some distance away from nearby 300 Area nuclearmore » facilities. This analysis develops the basis for siting the package boilers and natural gas distribution systems to be used to supply steam to 300 Area nuclear facilities. The effects of four potential fire and explosion scenarios involving the boiler and natural gas pipeline were quantified to determine minimum separation distances that would reduce the risks to nearby nuclear facilities. The resulting minimum separation distances are shown in Table ES.1.« less

30 CFR 75.1107-9 - Dry chemical devices; capacity; minimum requirements.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 30 Mineral Resources 1 2011-07-01 2011-07-01 false Dry chemical devices; capacity; minimum... Dry chemical devices; capacity; minimum requirements. (a) Dry chemical fire extinguishing systems used...; (3) Hose and pipe shall be as short as possible; the distance between the chemical container and...

30 CFR 75.1107-9 - Dry chemical devices; capacity; minimum requirements.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Dry chemical devices; capacity; minimum... Dry chemical devices; capacity; minimum requirements. (a) Dry chemical fire extinguishing systems used...; (3) Hose and pipe shall be as short as possible; the distance between the chemical container and...

30 CFR 75.1107-9 - Dry chemical devices; capacity; minimum requirements.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 30 Mineral Resources 1 2013-07-01 2013-07-01 false Dry chemical devices; capacity; minimum... Dry chemical devices; capacity; minimum requirements. (a) Dry chemical fire extinguishing systems used...; (3) Hose and pipe shall be as short as possible; the distance between the chemical container and...

30 CFR 75.1107-9 - Dry chemical devices; capacity; minimum requirements.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 30 Mineral Resources 1 2012-07-01 2012-07-01 false Dry chemical devices; capacity; minimum... Dry chemical devices; capacity; minimum requirements. (a) Dry chemical fire extinguishing systems used...; (3) Hose and pipe shall be as short as possible; the distance between the chemical container and...

Application of bi-Helmholtz nonlocal elasticity and molecular simulations to the dynamical response of carbon nanotubes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Koutsoumaris, C. Chr.; Tsamasphyros, G. J.; Vogiatzis, G. G.

2015-12-31

The nonlocal theory of elasticity is employed for the study of the free vibrations of carbon nanotubes (CNT). For the first time, a bi-Helmholtz operator has been used instead of the standard Helmholtz operator in a nonlocal beam model. Alongside the continuum formulation and its numerical solution, atomistic Molecular Dynamics (MD) simulations have been conducted in order to directly evaluate the eigenfrequencies of vibrating CNTs with a minimum of adjustable parameters. Our results show that the bi-Helmholtz operator is the most appropriate one to fit MD simulation results. However, the estimation of vibration eigenfrequencies from molecular simulations still remains anmore » open (albeit well-posed) problem.« less

Effect of ionization on the oxidation kinetics of aluminum nanoparticles

NASA Astrophysics Data System (ADS)

Zheng, Yao-Ting; He, Min; Cheng, Guang-xu; Zhang, Zaoxiao; Xuan, Fu-Zhen; Wang, Zhengdong

2018-03-01

Molecular dynamics simulation (MD) of the observed stepwise oxidation of core-shell structured Al/Al2O3 nanoparticles is presented. Different from the metal ion hopping process in the Cabrera-Mott model, which is assumed to occur only at a certain distance from the oxide layer, the MD simulation shows that Al atoms jump over various interfacial gaps directly under the thermal driving force. The energy barrier for Al ionization is found to be increased along with the enlargement of interfacial gap. A mechanism of competition between thermal driving force and ionization potential barrier is proposed in the interpretation of stepwise oxidation behavior.

A multi-institutional approach to delivering shared curricula for developing a next-generation energy workforce

DOE PAGES

Holloway, Lawrence E.; Qu, Zhihua; Mohr-Schroeder, Margaret J.; ...

2017-02-06

In this study, we consider collaborative power systems education through the FEEDER consortium. To increase students' access to power engineering educational content, the consortium of seven universities was formed. A framework is presented to characterize different collaborative education activities among the universities. Three of these approaches of collaborative educational activities are presented and discussed. These include 1) cross-institutional blended courses ("MS-MD''); 2) cross-institutional distance courses ("SS-MD''); and 3) single-site special experiential courses and concentrated on-site programs available to students across consortium institutions ("MS-SD''). As a result, this paper presents the advantages and disadvantages of each approach.

Spatial variability in airborne pollen concentrations.

PubMed

Raynor, G S; Ogden, E C; Hayes, J V

1975-03-01

Tests were conducted to determine the relationship between airborne pollen concentrations and distance. Simultaneous samples were taken in 171 tests with sets of eight rotoslide samplers spaced from one to 486 M. apart in straight lines. Use of all possible pairs gave 28 separation distances. Tests were conducted over a 2-year period in urban and rural locations distant from major pollen sources during both tree and ragweed pollen seasons. Samples were taken at a height of 1.5 M. during 5-to 20-minute periods. Tests were grouped by pollen type, location, year, and direction of the wind relative to the line. Data were analyzed to evaluate variability without regard to sampler spacing and variability as a function of separation distance. The mean, standard deviation, coefficient of variation, ratio of maximum to the mean, and ratio of minimum to the mean were calculated for each test, each group of tests, and all cases. The average coefficient of variation is 0.21, the maximum over the mean, 1.39 and the minimum over the mean, 0.69. No relationship was found with experimental conditions. Samples taken at the minimum separation distance had a mean difference of 18 per cent. Differences between pairs of samples increased with distance in 10 of 13 groups. These results suggest that airborne pollens are not always well mixed in the lower atmosphere and that a sample becomes less representative with increasing distance from the sampling location.

Targeting specific facial variation for different identification tasks.

PubMed

Aeria, Gillian; Claes, Peter; Vandermeulen, Dirk; Clement, John Gerald

2010-09-10

A conceptual framework that allows faces to be studied and compared objectively with biological validity is presented. The framework is a logical extension of modern morphometrics and statistical shape analysis techniques. Three dimensional (3D) facial scans were collected from 255 healthy young adults. One scan depicted a smiling facial expression and another scan depicted a neutral expression. These facial scans were modelled in a Principal Component Analysis (PCA) space where Euclidean (ED) and Mahalanobis (MD) distances were used to form similarity measures. Within this PCA space, property pathways were calculated that expressed the direction of change in facial expression. Decomposition of distances into property-independent (D1) and dependent components (D2) along these pathways enabled the comparison of two faces in terms of the extent of a smiling expression. The performance of all distances was tested and compared in dual types of experiments: Classification tasks and a Recognition task. In the Classification tasks, individual facial scans were assigned to one or more population groups of smiling or neutral scans. The property-dependent (D2) component of both Euclidean and Mahalanobis distances performed best in the Classification task, by correctly assigning 99.8% of scans to the right population group. The recognition task tested if a scan of an individual depicting a smiling/neutral expression could be positively identified when shown a scan of the same person depicting a neutral/smiling expression. ED1 and MD1 performed best, and correctly identified 97.8% and 94.8% of individual scans respectively as belonging to the same person despite differences in facial expression. It was concluded that decomposed components are superior to straightforward distances in achieving positive identifications and presents a novel method for quantifying facial similarity. Additionally, although the undecomposed Mahalanobis distance often used in practice outperformed that of the Euclidean, it was the opposite result for the decomposed distances. Crown Copyright 2010. Published by Elsevier Ireland Ltd. All rights reserved.

Massage therapy decreases pain and perceived fatigue after long-distance Ironman triathlon: a randomised trial.

PubMed

Nunes, Guilherme S; Bender, Paula Urio; de Menezes, Fábio Sprada; Yamashitafuji, Igor; Vargas, Valentine Zimermann; Wageck, Bruna

2016-04-01

Can massage therapy reduce pain and perceived fatigue in the quadriceps of athletes after a long-distance triathlon race (Ironman)? Randomised, controlled trial with concealed allocation, intention-to-treat analysis and blinded outcome assessors. Seventy-four triathlon athletes who completed an entire Ironman triathlon race and whose main complaint was pain in the anterior portion of the thigh. The experimental group received massage to the quadriceps, which was aimed at recovery after competition, and the control group rested in sitting. The outcomes were pain and perceived fatigue, which were reported using a visual analogue scale, and pressure pain threshold at three points over the quadriceps muscle, which was assessed using digital pressure algometry. The experimental group had significantly lower scores than the control group on the visual analogue scale for pain (MD -7 mm, 95% CI -13 to -1) and for perceived fatigue (MD -15 mm, 95% CI -21 to -9). There were no significant between-group differences for the pressure pain threshold at any of the assessment points. Massage therapy was more effective than no intervention on the post-race recovery from pain and perceived fatigue in long-distance triathlon athletes. Brazilian Registry of Clinical Trials, RBR-4n2sxr. Copyright © 2016 Australian Physiotherapy Association. Published by Elsevier B.V. All rights reserved.

Evaluation of the accuracy of brain optical properties estimation at different ages using the frequency-domain multi-distance method

NASA Astrophysics Data System (ADS)

Dehaes, Mathieu; Grant, P. Ellen; Sliva, Danielle D.; Roche-Labarbe, Nadège; Pienaar, Rudolph; Boas, David A.; Franceschini, Maria Angela; Selb, Juliette

2011-03-01

NIRS is safe, non-invasive and offers the possibility to record local hemodynamic parameters at the bedside, avoiding the transportation of neonates and critically ill patients. In this work, we evaluate the accuracy of the frequency-domain multi-distance (FD-MD) method to retrieve brain optical properties from neonate to adult. Realistic measurements are simulated using a 3D Monte Carlo modeling of light propagation. Height different ages were investigated: a term newborn of 38 weeks gestational age, two infants of 6 and 12 months of age, a toddler of 2 year (yr.) old, two children of 5 and 10 years of age, a teenager of 14 yr. old, and an adult. Measurements are generated at multiple distances on the right parietal area of head models and fitted to a homogeneous FD-MD model to estimate the brain optical properties. In the newborn, infants, toddler and 5 yr. old child models, the error was dominated by the head curvature, while the superficial layer in the 10 yr. old child, teenager and adult heads. The influence of the CSF is also evaluated. In this case, absorption coefficients suffer from an additional error. In all cases, measurements at 5 mm provided worse estimation because of the diffusion approximation.

Anomaly Detection in Gamma-Ray Vehicle Spectra with Principal Components Analysis and Mahalanobis Distances

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tardiff, Mark F.; Runkle, Robert C.; Anderson, K. K.

2006-01-23

The goal of primary radiation monitoring in support of routine screening and emergency response is to detect characteristics in vehicle radiation signatures that indicate the presence of potential threats. Two conceptual approaches to analyzing gamma-ray spectra for threat detection are isotope identification and anomaly detection. While isotope identification is the time-honored method, an emerging technique is anomaly detection that uses benign vehicle gamma ray signatures to define an expectation of the radiation signature for vehicles that do not pose a threat. Newly acquired spectra are then compared to this expectation using statistical criteria that reflect acceptable false alarm rates andmore » probabilities of detection. The gamma-ray spectra analyzed here were collected at a U.S. land Port of Entry (POE) using a NaI-based radiation portal monitor (RPM). The raw data were analyzed to develop a benign vehicle expectation by decimating the original pulse-height channels to 35 energy bins, extracting composite variables via principal components analysis (PCA), and estimating statistically weighted distances from the mean vehicle spectrum with the mahalanobis distance (MD) metric. This paper reviews the methods used to establish the anomaly identification criteria and presents a systematic analysis of the response of the combined PCA and MD algorithm to modeled mono-energetic gamma-ray sources.« less

Assessing the Minimum Number of Synchronization Triggers Necessary for Temporal Variance Compensation in Commercial Electroencephalography (EEG) Systems

DTIC Science & Technology

2012-09-01

by the ARL Translational Neuroscience Branch. It covers the Emotiv EPOC,6 Advanced Brain Monitoring (ABM) B-Alert X10,7 Quasar 8 DSI helmet-based...Systems; ARL-TR-5945; U.S. Army Research Laboratory: Aberdeen Proving Ground, MD, 2012 4 Ibid. 5 Ibid. 6 EPOC is a trademark of Emotiv . 7 B

First-Principles Molecular Dynamics Simulations of NaCl in Water: Performance of Advanced Exchange-Correlation Approximations in Density Functional Theory

NASA Astrophysics Data System (ADS)

Yao, Yi; Kanai, Yosuke

Our ability to correctly model the association of oppositely charged ions in water is fundamental in physical chemistry and essential to various technological and biological applications of molecular dynamics (MD) simulations. MD simulations using classical force fields often show strong clustering of NaCl in the aqueous ionic solutions as a consequence of a deep contact pair minimum in the potential of mean force (PMF) curve. First-Principles Molecular Dynamics (FPMD) based on Density functional theory (DFT) with the popular PBE exchange-correlation approximation, on the other hand, show a different result with a shallow contact pair minimum in the PMF. We employed two of most promising exchange-correlation approximations, ωB97xv by Mardiorossian and Head-Gordon and SCAN by Sun, Ruzsinszky and Perdew, to examine the PMF using FPMD simulations. ωB97xv is highly empirically and optimized in the space of range-separated hybrid functional with a dispersion correction while SCAN is the most recent meta-GGA functional that is constructed by satisfying various known conditions in well-defined physical limits. We will discuss our findings for PMF, charge transfer, water dipoles, etc.

Structures in solutions from joint experimental-computational analysis: applications to cyclic molecules and studies of noncovalent interactions.

PubMed

Aliev, Abil E; Mia, Zakirin A; Khaneja, Harmeet S; King, Frank D

2012-01-26

The potential of an approach combining nuclear magnetic resonance (NMR) spectroscopy, molecular dynamics (MD) simulations, and quantum mechanical (QM) calculations for full structural characterizations in solution is assessed using cyclic organic compounds, namely, benzazocinone derivatives 1-3 with fused five- and eight-membered aliphatic rings, camphoric anhydride 4, and bullvalene 5. Various MD simulations were considered, using force field and semiempirical QM treatments, implicit and explicit solvation, and high-temperature MD calculations for selecting plausible molecular geometries for subsequent QM geometry optimizations using mainly B3LYP, M062X, and MP2 methods. The QM-predicted values of NMR parameters were compared to their experimental values for verification of the final structures derived from the MD/QM analysis. From these comparisons, initial estimates of quality thresholds (calculated as rms deviations) were 0.7-0.9 Hz for (3)J(HH) couplings, 0.07-0.11 Å for interproton distances, 0.05-0.08 ppm for (1)H chemical shifts, and 1.0-2.1 ppm for (13)C chemical shifts. The obtained results suggest that the accuracy of the MD analysis in predicting geometries and relative conformational energies is not critical and that the final geometry refinements of the structures selected from the MD simulations using QM methods are sufficient for correcting for the expected inaccuracy of the MD analysis. A unique example of C(sp(3))-H···N(sp(3)) intramolecular noncovalent interaction is also identified using the NMR/MD/QM and the natural bond orbital analyses. As the NMR/MD/QM approach relies on the final QM geometry optimization, comparisons of geometric characteristics predicted by different QM methods and those from X-ray and neutron diffraction measurements were undertaken using rigid and flexible cyclic systems. The joint analysis shows that intermolecular noncovalent interactions present in the solid state alter molecular geometries significantly compared to the geometries of isolated molecules from QM calculations.

49 CFR 176.708 - Segregation distances.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 49 Transportation 2 2011-10-01 2011-10-01 false Segregation distances. 176.708 Section 176.708... Requirements for Radioactive Materials § 176.708 Segregation distances. (a) Table IV lists minimum separation... into account any relocation of cargo during the voyage. (e) Any departure from the segregation...

[Measurements of the flux densities of static magnetic fields generated by two types of dental magnetic attachments and their retentive forces].

PubMed

Xu, Chun; Chao, Yong-lie; Du, Li; Yang, Ling

2004-05-01

To measure and analyze the flux densities of static magnetic fields generated by two types of commonly used dental magnetic attachments and their retentive forces, and to provide guidance for the clinical application of magnetic attachments. A digital Gaussmeter was used to measure the flux densities of static magnetic fields generated by two types of magnetic attachments, under four circumstances: open-field circuit; closed-field circuit; keeper and magnet slid laterally for a certain distance; and existence of air gap between keeper and magnet. The retentive forces of the magnetic attachments in standard closed-field circuit, with the keeper and magnet sliding laterally for a certain distance or with a certain air gap between keeper and magnet were measured by a tensile testing machine. There were flux leakages under both the open-field circuit and closed-field circuit of the two types of magnetic attachments. The flux densities on the surfaces of MAGNEDISC 800 (MD800) and MAGFIT EX600W (EX600) magnetic attachments under open-field circuit were 275.0 mT and 147.0 mT respectively. The flux leakages under closed-field circuit were smaller than those under open-field circuit. The respective flux densities on the surfaces of MD800 and EX600 magnetic attachments decreased to 11.4 mT and 4.5 mT under closed-field circuit. The flux density around the magnetic attachment decreased as the distance from the surface of the attachment increased. When keeper and magnet slid laterally for a certain distance or when air gap existed between keeper and magnet, the flux leakage increased in comparison with that under closed-field circuit. Under the standard closed-field circuit, the two types of magnetic attachments achieved the largest retentive forces. The retentive forces of MD800 and EX600 magnetic attachments under the standard closed-field circuit were 6.20 N and 4.80 N respectively. The retentive forces decreased with the sliding distance or with the increase of air gap between keeper and magnet. The magnetic attachments have flux leakages. When they are used in patients' oral cavities, if keeper and magnet are not attached accurately, the flux leakage will increase, and at the same time the retentive force will decrease. Therefore the keeper and magnet should be attached accurately in clinical application.

Water-based exercise training for chronic obstructive pulmonary disease.

PubMed

McNamara, Renae J; McKeough, Zoe J; McKenzie, David K; Alison, Jennifer A

2013-12-18

Land-based exercise training improves exercise capacity and quality of life in people with chronic obstructive pulmonary disease (COPD). Water-based exercise training is an alternative mode of physical exercise training that may appeal to the older population attending pulmonary rehabilitation programmes, those who are unable to complete land-based exercise programmes and people with COPD with comorbid physical and medical conditions. To assess the effects of water-based exercise training in people with COPD. A search of the Cochrane Airways Group Specialised Register of trials, which is derived from systematic searches of bibliographic databases, including the Cochrane Central Register of Controlled Trials (CENTRAL), MEDLINE, EMBASE, CINAHL, AMED and PsycINFO, was conducted (from inception to August 2013). Handsearching was done to identify further qualifying studies from reference lists of relevant studies. Review authors included randomised or quasi-randomised controlled trials in which water-based exercise training of at least four weeks' duration was compared with no exercise training or any other form of exercise training in people with COPD. Swimming was excluded. We used standard methodological procedures expected by The Cochrane Collaboration. Five studies were included with a total of 176 participants (71 people participated in water-based exercise training and 54 in land-based exercise training; 51 completed no exercise training). All studies compared supervised water-based exercise training versus land-based exercise training and/or no exercise training in people with COPD (with average forced expiratory volume in one second (FEV1) %predicted ranging from 39% to 62%). Sample sizes ranged from 11 to 53 participants. The exercise training programmes lasted from four to 12 weeks, and the mean age of participants ranged from 57 to 73 years. A moderate risk of bias was due to lack of reporting of randomisation, allocation and blinding procedures in some studies, as well as small sample sizes.Compared with no exercise, water-based exercise training improved the six-minute walk distance (mean difference (MD) 62 metres; 95% confidence interval (CI) 44 to 80 metres; three studies; 99 participants; moderate quality evidence), the incremental shuttle walk distance (MD 50 metres; 95% CI 20 to 80 metres; one study; 30 participants; high quality evidence) and the endurance shuttle walk distance (MD 371 metres; 95% CI 121 to 621 metres; one study; 30 participants; high quality evidence). Quality of life was also improved after water-based exercise training compared with no exercise (standardised mean difference (SMD) -0.97, 95% CI -0.37 to -1.57; two studies; 49 participants; low quality evidence). Compared with land-based exercise training, water-based exercise training did not significantly change the six-minute walk distance (MD 11 metres; 95% CI -11 to 33 metres; three studies; 62 participants; moderate quality evidence) or the incremental shuttle walk distance (MD 9 metres; 95% CI -15 to 34 metres; two studies; 59 participants; low quality evidence). However, the endurance shuttle walk distance improved following water-based exercise training compared with land-based exercise training (MD 313 metres; 95% CI 232 to 394 metres; two studies; 59 participants; moderate quality evidence). No significant differences were found between water-based exercise training and land-based exercise training for quality of life, as measured by the St George's Respiratory Questionnaire or by three of four domains of the Chronic Respiratory Disease Questionnaire (CRDQ); however, the fatigue domain of the CRDQ showed a statistically significant difference in favour of water-based exercise (MD -3.00; 95% CI -5.26 to -0.74; one study; 30 participants). Only one study reported long-term outcomes after water-based exercise training for quality of life and body composition, and no significant change was observed between baseline results and six-month follow-up results. One minor adverse event was reported for water-based exercise training (based on reporting from two studies; 20 participants). Impact of disease severity could not be examined because data were insufficient. There is limited quality evidence that water-based exercise training is safe and improves exercise capacity and quality of life in people with COPD immediately after training. There is limited quality evidence that water-based exercise training offers advantages over land-based exercise training in improving endurance exercise capacity, but we remain uncertain as to whether it leads to better quality of life. Little evidence exists examining the long-term effect of water-based exercise training.

ELECTROFISHING DISTANCE NEEDED TO ESTIMATE FISH SPECIES RICHNESS IN RAFTABLE WESTERN USA RIVERS

EPA Science Inventory

A critical issue in river monitoring is the minimum amount of sampling distance required to adequately represent the fish assemblage of a reach. Determining adequate sampling distance is important because it affects estimates of fish assemblage integrity and diversity at local a...

Conformational flexibility of two RNA trimers explored by computational tools and database search.

PubMed

Fadrná, Eva; Koca, Jaroslav

2003-04-01

Two RNA sequences, AAA and AUG, were studied by the conformational search program CICADA and by molecular dynamics (MD) in the framework of the AMBER force field, and also via thorough PDB database search. CICADA was used to provide detailed information about conformers and conformational interconversions on the energy surfaces of the above molecules. Several conformational families were found for both sequences. Analysis of the results shows differences, especially between the energy of the single families, and also in flexibility and concerted conformational movement. Therefore, several MD trajectories (altogether 16 ns) were run to obtain more details about both the stability of conformers belonging to different conformational families and about the dynamics of the two systems. Results show that the trajectories strongly depend on the starting structure. When the MD start from the global minimum found by CICADA, they provide a stable run, while MD starting from another conformational family generates a trajectory where several different conformational families are visited. The results obtained by theoretical methods are compared with the thorough database search data. It is concluded that all except for the highest energy conformational families found in theoretical result also appear in experimental data. Registry numbers: adenylyl-(3' --> 5')-adenylyl-(3' --> 5')-adenosine [917-44-2] adenylyl-(3' --> 5')-uridylyl-(3' --> 5')-guanosine [3494-35-7].

Stability of nanocrystalline Ni-based alloys: coupling Monte Carlo and molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Waseda, O.; Goldenstein, H.; Silva, G. F. B. Lenz e.; Neiva, A.; Chantrenne, P.; Morthomas, J.; Perez, M.; Becquart, C. S.; Veiga, R. G. A.

2017-10-01

The thermal stability of nanocrystalline Ni due to small additions of Mo or W (up to 1 at%) was investigated in computer simulations by means of a combined Monte Carlo (MC)/molecular dynamics (MD) two-steps approach. In the first step, energy-biased on-lattice MC revealed segregation of the alloying elements to grain boundaries. However, the condition for the thermodynamic stability of these nanocrystalline Ni alloys (zero grain boundary energy) was not fulfilled. Subsequently, MD simulations were carried out for up to 0.5 μs at 1000 K. At this temperature, grain growth was hindered for minimum global concentrations of 0.5 at% W and 0.7 at% Mo, thus preserving most of the nanocrystalline structure. This is in clear contrast to a pure Ni model system, for which the transformation into a monocrystal was observed in MD simulations within 0.2 μs at the same temperature. These results suggest that grain boundary segregation of low-soluble alloying elements in low-alloyed systems can produce high-temperature metastable nanocrystalline materials. MD simulations carried out at 1200 K for 1 at% Mo/W showed significant grain boundary migration accompanied by some degree of solute diffusion, thus providing additional evidence that solute drag mostly contributed to the nanostructure stability observed at lower temperature.

Structure for identifying, locating and quantifying physical phenomena

DOEpatents

Richardson, John G.

2006-10-24

A method and system for detecting, locating and quantifying a physical phenomena such as strain or a deformation in a structure. A minimum resolvable distance along the structure is selected and a quantity of laterally adjacent conductors is determined. Each conductor includes a plurality of segments coupled in series which define the minimum resolvable distance along the structure. When a deformation occurs, changes in the defined energy transmission characteristics along each conductor are compared to determine which segment contains the deformation.

Method and apparatus for identifying, locating and quantifying physical phenomena and structure including same

DOEpatents

Richardson, John G.

2006-01-24

A method and system for detecting, locating and quantifying a physical phenomena such as strain or a deformation in a structure. A minimum resolvable distance along the structure is selected and a quantity of laterally adjacent conductors is determined. Each conductor includes a plurality of segments coupled in series which define the minimum resolvable distance along the structure. When a deformation occurs, changes in the defined energy transmission characteristics along each conductor are compared to determine which segment contains the deformation.

A full-Bayesian approach to parameter inference from tracer travel time moments and investigation of scale effects at the Cape Cod experimental site

USGS Publications Warehouse

Woodbury, Allan D.; Rubin, Yoram

2000-01-01

A method for inverting the travel time moments of solutes in heterogeneous aquifers is presented and is based on peak concentration arrival times as measured at various samplers in an aquifer. The approach combines a Lagrangian [Rubin and Dagan, 1992] solute transport framework with full‐Bayesian hydrogeological parameter inference. In the full‐Bayesian approach the noise values in the observed data are treated as hyperparameters, and their effects are removed by marginalization. The prior probability density functions (pdfs) for the model parameters (horizontal integral scale, velocity, and log K variance) and noise values are represented by prior pdfs developed from minimum relative entropy considerations. Analysis of the Cape Cod (Massachusetts) field experiment is presented. Inverse results for the hydraulic parameters indicate an expected value for the velocity, variance of log hydraulic conductivity, and horizontal integral scale of 0.42 m/d, 0.26, and 3.0 m, respectively. While these results are consistent with various direct‐field determinations, the importance of the findings is in the reduction of confidence range about the various expected values. On selected control planes we compare observed travel time frequency histograms with the theoretical pdf, conditioned on the observed travel time moments. We observe a positive skew in the travel time pdf which tends to decrease as the travel time distance grows. We also test the hypothesis that there is no scale dependence of the integral scale λ with the scale of the experiment at Cape Cod. We adopt two strategies. The first strategy is to use subsets of the full data set and then to see if the resulting parameter fits are different as we use different data from control planes at expanding distances from the source. The second approach is from the viewpoint of entropy concentration. No increase in integral scale with distance is inferred from either approach over the range of the Cape Cod tracer experiment.

A low-density cDNA microarray with a unique reference RNA: pattern recognition analysis for IFN efficacy prediction to HCV as a model.

PubMed

Daiba, Akito; Inaba, Niro; Ando, Satoshi; Kajiyama, Naoki; Yatsuhashi, Hiroshi; Terasaki, Hiroshi; Ito, Atsushi; Ogasawara, Masanori; Abe, Aki; Yoshioka, Junichi; Hayashida, Kazuhiro; Kaneko, Shuichi; Kohara, Michinori; Ito, Satoru

2004-03-19

We have designed and established a low-density (295 genes) cDNA microarray for the prediction of IFN efficacy in hepatitis C patients. To obtain a precise and consistent microarray data, we collected a data set from three spots for each gene (mRNA) and using three different scanning conditions. We also established an artificial reference RNA representing pseudo-inflammatory conditions from established hepatocyte cell lines supplemented with synthetic RNAs to 48 inflammatory genes. We also developed a novel algorithm that replaces the standard hierarchical-clustering method and allows handling of the large data set with ease. This algorithm utilizes a standard space database (SSDB) as a key scale to calculate the Mahalanobis distance (MD) from the center of gravity in the SSDB. We further utilized sMD (divided by parameter k: MD/k) to reduce MD number as a predictive value. The efficacy prediction of conventional IFN mono-therapy was 100% for non-responder (NR) vs. transient responder (TR)/sustained responder (SR) (P < 0.0005). Finally, we show that this method is acceptable for clinical application.

Comparing two tetraalkylammonium ionic liquids. I. Liquid phase structure.

PubMed

Lima, Thamires A; Paschoal, Vitor H; Faria, Luiz F O; Ribeiro, Mauro C C; Giles, Carlos

2016-06-14

X-ray scattering experiments at room temperature were performed for the ionic liquids n-butyl-trimethylammonium bis(trifluoromethanesulfonyl)imide, [N1114][NTf2], and methyl-tributylammonium bis(trifluoromethanesulfonyl)imide, [N1444][NTf2]. The peak in the diffraction data characteristic of charge ordering in [N1444][NTf2] is shifted to longer distances in comparison to [N1114][NTf2], but the peak characteristic of short-range correlations is shifted in [N1444][NTf2] to shorter distances. Molecular dynamics (MD) simulations were performed for these ionic liquids using force fields available from the literature, although with new sets of partial charges for [N1114](+) and [N1444](+) proposed in this work. The shifting of charge and adjacency peaks to opposite directions in these ionic liquids was found in the static structure factor, S(k), calculated by MD simulations. Despite differences in cation sizes, the MD simulations unravel that anions are allowed as close to [N1444](+) as to [N1114](+) because anions are located in between the angle formed by the butyl chains. The more asymmetric molecular structure of the [N1114](+) cation implies differences in partial structure factors calculated for atoms belonging to polar or non-polar parts of [N1114][NTf2], whereas polar and non-polar structure factors are essentially the same in [N1444][NTf2]. Results of this work shed light on controversies in the literature on the liquid structure of tetraalkylammonium based ionic liquids.

Comparing two tetraalkylammonium ionic liquids. I. Liquid phase structure

NASA Astrophysics Data System (ADS)

Lima, Thamires A.; Paschoal, Vitor H.; Faria, Luiz F. O.; Ribeiro, Mauro C. C.; Giles, Carlos

2016-06-01

X-ray scattering experiments at room temperature were performed for the ionic liquids n-butyl-trimethylammonium bis(trifluoromethanesulfonyl)imide, [N1114][NTf2], and methyl-tributylammonium bis(trifluoromethanesulfonyl)imide, [N1444][NTf2]. The peak in the diffraction data characteristic of charge ordering in [N1444][NTf2] is shifted to longer distances in comparison to [N1114][NTf2], but the peak characteristic of short-range correlations is shifted in [N1444][NTf2] to shorter distances. Molecular dynamics (MD) simulations were performed for these ionic liquids using force fields available from the literature, although with new sets of partial charges for [N1114]+ and [N1444]+ proposed in this work. The shifting of charge and adjacency peaks to opposite directions in these ionic liquids was found in the static structure factor, S(k), calculated by MD simulations. Despite differences in cation sizes, the MD simulations unravel that anions are allowed as close to [N1444]+ as to [N1114]+ because anions are located in between the angle formed by the butyl chains. The more asymmetric molecular structure of the [N1114]+ cation implies differences in partial structure factors calculated for atoms belonging to polar or non-polar parts of [N1114][NTf2], whereas polar and non-polar structure factors are essentially the same in [N1444][NTf2]. Results of this work shed light on controversies in the literature on the liquid structure of tetraalkylammonium based ionic liquids.

Ram Accelerator Performance Calculations Using a Modified Version of the NASA CET89 Equilibrium Chemistry Code

DTIC Science & Technology

1994-12-01

Army Research Laboratory ATTN: AMSRL-WT-PA Aberdeen Proving Ground, MD 21005-5066 9 . SPONSORING/MONITORING AGENCY NAME(S) AND ADDRESS(ES) 10. SPONSORING...8 1.5 DISTANCE vs. TIME CALCULATION ........................................... 9 2. D ISCU SSIO N...21 Figure 9 : Comparison of calculated thrust curves ..................................... 32 v

Minimum triplet covers of binary phylogenetic X-trees.

PubMed

Huber, K T; Moulton, V; Steel, M

2017-12-01

Trees with labelled leaves and with all other vertices of degree three play an important role in systematic biology and other areas of classification. A classical combinatorial result ensures that such trees can be uniquely reconstructed from the distances between the leaves (when the edges are given any strictly positive lengths). Moreover, a linear number of these pairwise distance values suffices to determine both the tree and its edge lengths. A natural set of pairs of leaves is provided by any 'triplet cover' of the tree (based on the fact that each non-leaf vertex is the median vertex of three leaves). In this paper we describe a number of new results concerning triplet covers of minimum size. In particular, we characterize such covers in terms of an associated graph being a 2-tree. Also, we show that minimum triplet covers are 'shellable' and thereby provide a set of pairs for which the inter-leaf distance values will uniquely determine the underlying tree and its associated branch lengths.

[Analyzing and modeling methods of near infrared spectroscopy for in-situ prediction of oil yield from oil shale].

PubMed

Liu, Jie; Zhang, Fu-Dong; Teng, Fei; Li, Jun; Wang, Zhi-Hong

2014-10-01

In order to in-situ detect the oil yield of oil shale, based on portable near infrared spectroscopy analytical technology, with 66 rock core samples from No. 2 well drilling of Fuyu oil shale base in Jilin, the modeling and analyzing methods for in-situ detection were researched. By the developed portable spectrometer, 3 data formats (reflectance, absorbance and K-M function) spectra were acquired. With 4 different modeling data optimization methods: principal component-mahalanobis distance (PCA-MD) for eliminating abnormal samples, uninformative variables elimination (UVE) for wavelength selection and their combina- tions: PCA-MD + UVE and UVE + PCA-MD, 2 modeling methods: partial least square (PLS) and back propagation artificial neural network (BPANN), and the same data pre-processing, the modeling and analyzing experiment were performed to determine the optimum analysis model and method. The results show that the data format, modeling data optimization method and modeling method all affect the analysis precision of model. Results show that whether or not using the optimization method, reflectance or K-M function is the proper spectrum format of the modeling database for two modeling methods. Using two different modeling methods and four different data optimization methods, the model precisions of the same modeling database are different. For PLS modeling method, the PCA-MD and UVE + PCA-MD data optimization methods can improve the modeling precision of database using K-M function spectrum data format. For BPANN modeling method, UVE, UVE + PCA-MD and PCA- MD + UVE data optimization methods can improve the modeling precision of database using any of the 3 spectrum data formats. In addition to using the reflectance spectra and PCA-MD data optimization method, modeling precision by BPANN method is better than that by PLS method. And modeling with reflectance spectra, UVE optimization method and BPANN modeling method, the model gets the highest analysis precision, its correlation coefficient (Rp) is 0.92, and its standard error of prediction (SEP) is 0.69%.

Cyclists' perceptions of motorist harassment pre- to post-trial of the minimum passing distance road rule amendment in Queensland, Australia.

PubMed

Heesch, Kristiann C; Schramm, Amy; Debnath, Ashim Kumar; Haworth, Narelle

2017-12-01

Issues addressed Cyclists' perceptions of harassment from motorists discourages cycling. This study examined changes in cyclists' reporting of harassment pre- to post-introduction of the Queensland trial of the minimum passing distance road rule amendment (MPD-RRA). Methods Cross-sectional online surveys of cyclists in Queensland, Australia were conducted in 2009 (pre-trial; n=1758) and 2015 (post-trial commencement; n=1997). Cyclists were asked about their experiences of harassment from motorists while cycling. Logistic regression modelling was used to examine differences in the reporting of harassment between these time periods, after adjustments for demographic characteristics and cycling behaviour. Results At both time periods, the most reported types of harassment were deliberately driving too close (causing fear or anxiety), shouting abuse and making obscene gestures or engaging in sexual harassment. The percentage of cyclists who reported tailgating by motorists increased between 2009 and 2015 (15.1% to 19.5%; P<0.001). The percentage of cyclists reporting other types of harassment did not change significantly. Conclusions Cyclists in Queensland continue to perceive harassment while cycling on the road. The amendment to the minimum passing distance rule in Queensland appears to be having a negative effect on one type of harassment but no significant effects on others. So what? Minimum passing distance rules may not be improving cyclists' perceptions of motorists' behaviours. Additional strategies are required to create a supportive environment for cycling.

Benefits of Using Pairwise Trajectory Management in the Central East Pacific

NASA Technical Reports Server (NTRS)

Chartrand, Ryan; Ballard, Kathryn

2016-01-01

Pairwise Trajectory Management (PTM) is a concept that utilizes airborne and ground-based capabilities to enable airborne spacing operations in oceanic regions. The goal of PTM is to use enhanced surveillance, along with airborne tools, to manage the spacing between aircraft. Due to the enhanced airborne surveillance of Automatic Dependent Surveillance-Broadcast (ADS-B) information and reduced communication, the PTM minimum spacing distance will be less than distances currently required of an air traffic controller. Reduced minimum distance will increase the capacity of aircraft operations at a given altitude or volume of airspace, thereby increasing time on desired trajectory and overall flight efficiency. PTM is designed to allow a flight crew to resolve a specific traffic conflict (or conflicts), identified by the air traffic controller, while maintaining the flight crew's desired altitude. The air traffic controller issues a PTM clearance to a flight crew authorized to conduct PTM operations in order to resolve a conflict for the pair (or pairs) of aircraft (i.e., the PTM aircraft and a designated target aircraft). This clearance requires the flight crew of the PTM aircraft to use their ADS-B-enabled onboard equipment to manage their spacing relative to the designated target aircraft to ensure spacing distances that are no closer than the PTM minimum distance. When the air traffic controller determines that PTM is no longer required, the controller issues a clearance to cancel the PTM operation.

Scale-dependent correlation of seabirds with schooling fish in a coastal ecosystem

USGS Publications Warehouse

Schneider, Davod C.; Piatt, John F.

1986-01-01

The distribution of piscivorous seabirds relative to schooling fish was investigated by repeated censusing of 2 intersecting transects in the Avalon Channel, which carries the Labrador Current southward along the east coast of Newfoundland. Murres (primarily common murres Uria aalge), Atlantic puffins Fratercula arctica, and schooling fish (primarily capelin Mallotus villosus) were highly aggregated at spatial scales ranging from 0.25 to 15 km. Patchiness of murres, puffins and schooling fish was scale-dependent, as indicated by significantly higher variance-to-mean ratios at large measurement distances than at the minimum distance, 0.25 km. Patch scale of puffins ranged from 2.5 to 15 km, of murres from 3 to 8.75 km, and of schooling fish from 1.25 to 15 km. Patch scale of birds and schooling fish was similar m 6 out of 9 comparisons. Correlation between seabirds and schooling birds was significant at the minimum measurement distance in 6 out of 12 comparisons. Correlation was scale-dependent, as indicated by significantly higher coefficients at large measurement distances than at the minimum distance. Tracking scale, as indicated by the maximum significant correlation between birds and schooling fish, ranged from 2 to 6 km. Our analysis showed that extended aggregations of seabirds are associated with extended aggregations of schooling fish and that correlation of these marine carnivores with their prey is scale-dependent.

27 CFR 555.220 - Table of separation distances of ammonium nitrate and blasting agents from explosives or blasting...

Code of Federal Regulations, 2010 CFR

2010-04-01

... distances of ammonium nitrate and blasting agents from explosives or blasting agents. 555.220 Section 555... ammonium nitrate and blasting agents from explosives or blasting agents. Table: Department of Defense... Not over Minimum separation distance of acceptor from donor when barricaded (ft.) Ammonium nitrate...

27 CFR 555.220 - Table of separation distances of ammonium nitrate and blasting agents from explosives or blasting...

Code of Federal Regulations, 2011 CFR

2011-04-01

... distances of ammonium nitrate and blasting agents from explosives or blasting agents. 555.220 Section 555... ammonium nitrate and blasting agents from explosives or blasting agents. Table: Department of Defense... Not over Minimum separation distance of acceptor from donor when barricaded (ft.) Ammonium nitrate...

27 CFR 555.220 - Table of separation distances of ammonium nitrate and blasting agents from explosives or blasting...

Code of Federal Regulations, 2012 CFR

2012-04-01

... distances of ammonium nitrate and blasting agents from explosives or blasting agents. 555.220 Section 555... ammonium nitrate and blasting agents from explosives or blasting agents. Table: Department of Defense... Not over Minimum separation distance of acceptor from donor when barricaded (ft.) Ammonium nitrate...

27 CFR 555.220 - Table of separation distances of ammonium nitrate and blasting agents from explosives or blasting...

Code of Federal Regulations, 2013 CFR

2013-04-01

... distances of ammonium nitrate and blasting agents from explosives or blasting agents. 555.220 Section 555... ammonium nitrate and blasting agents from explosives or blasting agents. Table: Department of Defense... Not over Minimum separation distance of acceptor from donor when barricaded (ft.) Ammonium nitrate...

27 CFR 555.220 - Table of separation distances of ammonium nitrate and blasting agents from explosives or blasting...

Code of Federal Regulations, 2014 CFR

2014-04-01

... distances of ammonium nitrate and blasting agents from explosives or blasting agents. 555.220 Section 555... ammonium nitrate and blasting agents from explosives or blasting agents. Table: Department of Defense... Not over Minimum separation distance of acceptor from donor when barricaded (ft.) Ammonium nitrate...

Coupling of ab initio density functional theory and molecular dynamics for the multiscale modeling of carbon nanotubes

NASA Astrophysics Data System (ADS)

Ng, T. Y.; Yeak, S. H.; Liew, K. M.

2008-02-01

A multiscale technique is developed that couples empirical molecular dynamics (MD) and ab initio density functional theory (DFT). An overlap handshaking region between the empirical MD and ab initio DFT regions is formulated and the interaction forces between the carbon atoms are calculated based on the second-generation reactive empirical bond order potential, the long-range Lennard-Jones potential as well as the quantum-mechanical DFT derived forces. A density of point algorithm is also developed to track all interatomic distances in the system, and to activate and establish the DFT and handshaking regions. Through parallel computing, this multiscale method is used here to study the dynamic behavior of single-walled carbon nanotubes (SWCNTs) under asymmetrical axial compression. The detection of sideways buckling due to the asymmetrical axial compression is reported and discussed. It is noted from this study on SWCNTs that the MD results may be stiffer compared to those with electron density considerations, i.e. first-principle ab initio methods.

Methane emissions from Alaska Arctic tundra - An assessment of local spatial variability

NASA Technical Reports Server (NTRS)

Morrissey, L. A.; Livingston, G. P.

1992-01-01

The findings of an extensive midsummer survey of CH4 emissions measurements representing the Alaska Arctic tundra are presented. Variability in rates of emissions was similar in magnitude on local and regional scales, ranging from 0 to 286.5 mg/sq m/d overall and often varying across two orders of magnitude within 0.5 m distances. Primary control on rates of emission was determined by the substrate and position of the water table relative to the surface. Emission rates in the Arctic Foothills ranged from 0.2 mg/sq m/d for tussock tundra to 55.53 mg/sq m/d over wet meadows. Plant-mediated release of CH4 to the atmosphere was directly proportional to green leaf area and represented 92-98 percent of the total emission rates over vegetated sites. The results suggest the current published emission rates may have overestimated the contribution of boreal ecosystems to the global CH4 budget by several fold.

Molecular dynamics simulations of a DMSO/water mixture using the AMBER force field.

PubMed

Stachura, Slawomir S; Malajczuk, Chris J; Mancera, Ricardo L

2018-06-25

Due to its protective properties of biological samples at low temperatures and under desiccation, dimethyl sulfoxide (DMSO) in aqueous solutions has been studied widely by many experimental approaches and molecular dynamics (MD) simulations. In the case of the latter, AMBER is among the most commonly used force fields for simulations of biomolecular systems; however, the parameters for DMSO published by Fox and Kollman in 1998 have only been tested for pure liquid DMSO. We have conducted an MD simulation study of DMSO in a water mixture and computed several structural and dynamical properties such as of the mean density, self-diffusion coefficient, hydrogen bonding and DMSO and water ordering. The AMBER force field of DMSO is seen to reproduce well most of the experimental properties of DMSO in water, with the mixture displaying strong and specific water ordering, as observed in experiments and multiple other MD simulations with other non-polarizable force fields. Graphical abstract Hydration structure within hydrogen-bonding distance around a DMSOmolecule.

46 CFR 42.20-70 - Minimum bow height.

Code of Federal Regulations, 2012 CFR

2012-10-01

... Freeboards § 42.20-70 Minimum bow height. (a) The bow height defined as the vertical distance at the forward... 46 Shipping 2 2012-10-01 2012-10-01 false Minimum bow height. 42.20-70 Section 42.20-70 Shipping... less than 0.68. (b) Where the bow height required in paragraph (a) of this section is obtained by sheer...

46 CFR 42.20-70 - Minimum bow height.

Code of Federal Regulations, 2011 CFR

2011-10-01

... Freeboards § 42.20-70 Minimum bow height. (a) The bow height defined as the vertical distance at the forward... 46 Shipping 2 2011-10-01 2011-10-01 false Minimum bow height. 42.20-70 Section 42.20-70 Shipping... less than 0.68. (b) Where the bow height required in paragraph (a) of this section is obtained by sheer...

46 CFR 42.20-70 - Minimum bow height.

Code of Federal Regulations, 2014 CFR

2014-10-01

... Freeboards § 42.20-70 Minimum bow height. (a) The bow height defined as the vertical distance at the forward... 46 Shipping 2 2014-10-01 2014-10-01 false Minimum bow height. 42.20-70 Section 42.20-70 Shipping... less than 0.68. (b) Where the bow height required in paragraph (a) of this section is obtained by sheer...

46 CFR 42.20-70 - Minimum bow height.

Code of Federal Regulations, 2013 CFR

2013-10-01

... Freeboards § 42.20-70 Minimum bow height. (a) The bow height defined as the vertical distance at the forward... 46 Shipping 2 2013-10-01 2013-10-01 false Minimum bow height. 42.20-70 Section 42.20-70 Shipping... less than 0.68. (b) Where the bow height required in paragraph (a) of this section is obtained by sheer...

46 CFR 42.20-70 - Minimum bow height.

Code of Federal Regulations, 2010 CFR

2010-10-01

... Freeboards § 42.20-70 Minimum bow height. (a) The bow height defined as the vertical distance at the forward... 46 Shipping 2 2010-10-01 2010-10-01 false Minimum bow height. 42.20-70 Section 42.20-70 Shipping... less than 0.68. (b) Where the bow height required in paragraph (a) of this section is obtained by sheer...

Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation.

PubMed

Miao, Yinglong; Sinko, William; Pierce, Levi; Bucher, Denis; Walker, Ross C; McCammon, J Andrew

2014-07-08

Accelerated molecular dynamics (aMD) simulations greatly improve the efficiency of conventional molecular dynamics (cMD) for sampling biomolecular conformations, but they require proper reweighting for free energy calculation. In this work, we systematically compare the accuracy of different reweighting algorithms including the exponential average, Maclaurin series, and cumulant expansion on three model systems: alanine dipeptide, chignolin, and Trp-cage. Exponential average reweighting can recover the original free energy profiles easily only when the distribution of the boost potential is narrow (e.g., the range ≤20 k B T) as found in dihedral-boost aMD simulation of alanine dipeptide. In dual-boost aMD simulations of the studied systems, exponential average generally leads to high energetic fluctuations, largely due to the fact that the Boltzmann reweighting factors are dominated by a very few high boost potential frames. In comparison, reweighting based on Maclaurin series expansion (equivalent to cumulant expansion on the first order) greatly suppresses the energetic noise but often gives incorrect energy minimum positions and significant errors at the energy barriers (∼2-3 k B T). Finally, reweighting using cumulant expansion to the second order is able to recover the most accurate free energy profiles within statistical errors of ∼ k B T, particularly when the distribution of the boost potential exhibits low anharmonicity (i.e., near-Gaussian distribution), and should be of wide applicability. A toolkit of Python scripts for aMD reweighting "PyReweighting" is distributed free of charge at http://mccammon.ucsd.edu/computing/amdReweighting/.

Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation

PubMed Central

2015-01-01

Accelerated molecular dynamics (aMD) simulations greatly improve the efficiency of conventional molecular dynamics (cMD) for sampling biomolecular conformations, but they require proper reweighting for free energy calculation. In this work, we systematically compare the accuracy of different reweighting algorithms including the exponential average, Maclaurin series, and cumulant expansion on three model systems: alanine dipeptide, chignolin, and Trp-cage. Exponential average reweighting can recover the original free energy profiles easily only when the distribution of the boost potential is narrow (e.g., the range ≤20kBT) as found in dihedral-boost aMD simulation of alanine dipeptide. In dual-boost aMD simulations of the studied systems, exponential average generally leads to high energetic fluctuations, largely due to the fact that the Boltzmann reweighting factors are dominated by a very few high boost potential frames. In comparison, reweighting based on Maclaurin series expansion (equivalent to cumulant expansion on the first order) greatly suppresses the energetic noise but often gives incorrect energy minimum positions and significant errors at the energy barriers (∼2–3kBT). Finally, reweighting using cumulant expansion to the second order is able to recover the most accurate free energy profiles within statistical errors of ∼kBT, particularly when the distribution of the boost potential exhibits low anharmonicity (i.e., near-Gaussian distribution), and should be of wide applicability. A toolkit of Python scripts for aMD reweighting “PyReweighting” is distributed free of charge at http://mccammon.ucsd.edu/computing/amdReweighting/. PMID:25061441

Three Dimensional Transient Analysis of Microstrip Circuits in Multilayered Anisotropic Media

DTIC Science & Technology

1991-11-14

dimensions, resonance is possible within the low gigahertz frequency range. Because the effects of diffraction during proximity-print x-ray lithography ...facilitate lead passage. The simulation results, comparing radi- paksgo and sourcl ation from a gasketed and ungasketed heatsink with an dMD TPI as... lithography are of critical importance, a number of previous researchers have attempted to calculate the diffraction patterns and minimum achievable

Prostate Cancer Pathology Resource Network

DTIC Science & Technology

2013-07-01

The PCBN is organized with a Coordinating Center (JHU – led by Bruce Trock, Ph.D.), and Network Sites at NYU (led by Jonathan Melamed, M.D. and Peng...Resource Network Site must contribute biospecimens from a minimum of 50 patients per year, with the expectation that biospecimen contribution will...available to the Pathology Resource Network Site . o Each year both sites have contributed over 500 newly accrued specimens, with specimens obtained as

The Effects of Target and Missile Characteristics on Theoretical Minimum Miss Distance for a Beam-Rider Guidance System in the Presence of Noise

NASA Technical Reports Server (NTRS)

Stewart, Elwood C.; Druding, Frank; Nishiura, Togo

1959-01-01

A study has been made to determine the relative importance of those factors which place an inherent limitation on the minimum obtainable miss distance for a beam-rider navigation system operating in the presence of glint noise and target evasive maneuver. Target and missile motions are assumed to be coplanar. The factors considered are the missile natural frequencies and damping ratios, missile steady-state acceleration capabilities, target evasive maneuver characteristics, and angular scintillation noise characteristics.

Minimum requirements for adequate nighttime conspicuity of highway signs

DOT National Transportation Integrated Search

1988-02-01

A laboratory and field study were conducted to assess the minimum luminance levels of signs to ensure that they will be detected and identified at adequate distances under nighttime driving conditions. A total of 30 subjects participated in the field...

Stationary temperature profiles in a liquid nanochannel: Comparisons between molecular-dynamics simulation and classical hydrostatics

NASA Astrophysics Data System (ADS)

Okumura, Hisashi; Heyes, David M.

2006-12-01

We compare the results of three-dimensional molecular-dynamics (MD) simulations of a Lennard-Jones (LJ) liquid with a hydrostatic (HS) solution of a high temperature liquid channel which is surrounded by a fluid at lower temperature. The maximum temperature gradient, dT/dx , between the two temperature regions ranged from ∞ (step function) to dT/dx=0.1 (in the usual LJ units). Because the systems were in stationary-nonequilibrium states with no fluid flow, both MD simulation and the HS solution gave flat profiles for the normal pressure in all temperature-gradient cases. However, the other quantities showed differences between the two methods. The MD-derived density was found to oscillate over the length of ca. 8 LJ particle diameters from the boundary plane in the system with the infinite temperature gradient, while the HS-derived density showed simply a stepwise profile. The MD simulation also showed another anomaly near the boundary in potential energy. We have found systems in which the HS treatment works well and those where the HS approach breaks down, and therefore established the minimum length scale for the HS treatment to be valid. We also compare the kinetic temperature and the configurational temperature in these systems, and show that these can differ in the transition zone between the two temperatures.

Stationary temperature profiles in a liquid nanochannel: comparisons between molecular-dynamics simulation and classical hydrostatics.

PubMed

Okumura, Hisashi; Heyes, David M

2006-12-01

We compare the results of three-dimensional molecular-dynamics (MD) simulations of a Lennard-Jones (LJ) liquid with a hydrostatic (HS) solution of a high temperature liquid channel which is surrounded by a fluid at lower temperature. The maximum temperature gradient, dT/dx , between the two temperature regions ranged from infinity (step function) to dT/dx=0.1 (in the usual LJ units). Because the systems were in stationary-nonequilibrium states with no fluid flow, both MD simulation and the HS solution gave flat profiles for the normal pressure in all temperature-gradient cases. However, the other quantities showed differences between the two methods. The MD-derived density was found to oscillate over the length of ca. 8 LJ particle diameters from the boundary plane in the system with the infinite temperature gradient, while the HS-derived density showed simply a stepwise profile. The MD simulation also showed another anomaly near the boundary in potential energy. We have found systems in which the HS treatment works well and those where the HS approach breaks down, and therefore established the minimum length scale for the HS treatment to be valid. We also compare the kinetic temperature and the configurational temperature in these systems, and show that these can differ in the transition zone between the two temperatures.

Onboard SPECT for Localizing Functional and Molecular Targets in Metastatic Breast Cancer

DTIC Science & Technology

2010-08-01

Amols , Z. Fuks, S. Leibel, and J. A. Koutcher, “Towards multidimensional radiotherapy MD-CRT: Biologi- cal imaging and biological conformality,” Int. J...distance d┴θ and attenuation survival probability γ┴θ 495 are reported for tumors A-L. 53 23 REFERENCES 1. C. C. Ling, J. Humm, S. Larson, H. Amols , Z

Computational Study on the Different Ligands Induced Conformation Change of β2 Adrenergic Receptor-Gs Protein Complex

PubMed Central

Bai, Qifeng; Zhang, Yang; Ban, Yihe; Liu, Huanxiang; Yao, Xiaojun

2013-01-01

β2 adrenergic receptor (β2AR) regulated many key physiological processes by activation of a heterotrimeric GTP binding protein (Gs protein). This process could be modulated by different types of ligands. But the details about this modulation process were still not depicted. Here, we performed molecular dynamics (MD) simulations on the structures of β2AR-Gs protein in complex with different types of ligands. The simulation results demonstrated that the agonist BI-167107 could form hydrogen bonds with Ser2035.42, Ser2075.46 and Asn2936.55 more than the inverse agonist ICI 118,551. The different binding modes of ligands further affected the conformation of β2AR. The energy landscape profiled the energy contour map of the stable and dissociated conformation of Gαs and Gβγ when different types of ligands bound to β2AR. It also showed the minimum energy pathway about the conformational change of Gαs and Gβγ along the reaction coordinates. By using interactive essential dynamics analysis, we found that Gαs and Gβγ domain of Gs protein had the tendency to separate when the inverse agonist ICI 118,551 bound to β2AR. The α5-helix had a relatively quick movement with respect to transmembrane segments of β2AR when the inverse agonist ICI 118,551 bound to β2AR. Besides, the analysis of the centroid distance of Gαs and Gβγ showed that the Gαs was separated from Gβγ during the MD simulations. Our results not only could provide details about the different types of ligands that induced conformational change of β2AR and Gs protein, but also supplied more information for different efficacies of drug design of β2AR. PMID:23922653

Minimum variance geographic sampling

NASA Technical Reports Server (NTRS)

Terrell, G. R. (Principal Investigator)

1980-01-01

Resource inventories require samples with geographical scatter, sometimes not as widely spaced as would be hoped. A simple model of correlation over distances is used to create a minimum variance unbiased estimate population means. The fitting procedure is illustrated from data used to estimate Missouri corn acreage.

7 CFR 1703.133 - Maximum and minimum amounts.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 7 Agriculture 11 2010-01-01 2010-01-01 false Maximum and minimum amounts. 1703.133 Section 1703.133 Agriculture Regulations of the Department of Agriculture (Continued) RURAL UTILITIES SERVICE, DEPARTMENT OF AGRICULTURE RURAL DEVELOPMENT Distance Learning and Telemedicine Combination Loan and Grant...

7 CFR 1703.133 - Maximum and minimum amounts.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 7 Agriculture 11 2011-01-01 2011-01-01 false Maximum and minimum amounts. 1703.133 Section 1703.133 Agriculture Regulations of the Department of Agriculture (Continued) RURAL UTILITIES SERVICE, DEPARTMENT OF AGRICULTURE RURAL DEVELOPMENT Distance Learning and Telemedicine Combination Loan and Grant...

7 CFR 1703.133 - Maximum and minimum amounts.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 7 Agriculture 11 2013-01-01 2013-01-01 false Maximum and minimum amounts. 1703.133 Section 1703.133 Agriculture Regulations of the Department of Agriculture (Continued) RURAL UTILITIES SERVICE, DEPARTMENT OF AGRICULTURE RURAL DEVELOPMENT Distance Learning and Telemedicine Combination Loan and Grant...

7 CFR 1703.133 - Maximum and minimum amounts.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 7 Agriculture 11 2012-01-01 2012-01-01 false Maximum and minimum amounts. 1703.133 Section 1703.133 Agriculture Regulations of the Department of Agriculture (Continued) RURAL UTILITIES SERVICE, DEPARTMENT OF AGRICULTURE RURAL DEVELOPMENT Distance Learning and Telemedicine Combination Loan and Grant...

7 CFR 1703.133 - Maximum and minimum amounts.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 7 Agriculture 11 2014-01-01 2014-01-01 false Maximum and minimum amounts. 1703.133 Section 1703.133 Agriculture Regulations of the Department of Agriculture (Continued) RURAL UTILITIES SERVICE, DEPARTMENT OF AGRICULTURE RURAL DEVELOPMENT Distance Learning and Telemedicine Combination Loan and Grant...

Geographical diffusion of prazosin across Veterans Health Administration: Examination of regional variation in daily dosing and quality indicators among veterans with posttraumatic stress disorder.

PubMed

Abrams, Thad E; Lund, Brian C; Alexander, Bruce; Bernardy, Nancy C; Friedman, Matthew J

2015-01-01

Posttraumatic stress disorder (PTSD) is a high-priority treatment area for the Veterans Health Administration (VHA), and dissemination patterns of innovative, efficacious therapies can inform areas for potential improvement of diffusion efforts and quality prescribing. In this study, we replicated a prior examination of the period prevalence of prazosin use as a function of distance from Puget Sound, Washington, where prazosin was first tested as an effective treatment for PTSD and where prazosin use was previously shown to be much greater than in other parts of the United States. We tested the following three hypotheses related to prazosin geographic diffusion: (1) a positive geographical correlation exists between the distance from Puget Sound and the proportion of users treated according to a guideline recommended minimum therapeutic target dose (>/=6 mg/d), (2) an inverse geographic correlation exists between prazosin and benzodiazepine use, and (3) no geographical correlation exists between prazosin use and serotonin reuptake inhibitor/serotonin norepinephrine reuptake inhibitor (SSRI/SNRI) use. Among a national sample of veterans with PTSD, overall prazosin utilization increased from 5.5 to 14.8% from 2006 to 2012. During this time period, rates at the Puget Sound VHA location declined from 34.4 to 29.9%, whereas utilization rates at locations a minimum of 2,500 miles away increased from 3.0 to 12.8%. Rates of minimum target dosing fell from 42.6 to 34.6% at the Puget Sound location. In contrast, at distances of at least 2,500 miles from Puget Sound, minimum threshold dosing rates remained stable (range, 18.6 to 17.7%). No discernible association was demonstrated between SSRI/SNRI or benzodiazepine utilization and the geographic distance from Puget Sound. Minimal threshold dosing of prazosin correlated positively with increased diffusion of prazosin use, but there was still a distance diffusion gradient. Although prazosin adoption has improved, geographic differences persist in both prescribing rates and minimum target dosing. Importantly, these regional disparities appear to be limited to prazosin prescribing and are not meaningfully correlated with SSRI/SNRI and benzodiazepine use as indicators of PTSD prescribing quality.

Application of multispectral reflectance for early detection of tomato disease

NASA Astrophysics Data System (ADS)

Xu, Huirong; Zhu, Shengpan; Ying, Yibin; Jiang, Huanyu

2006-10-01

Automatic diagnosis of plant disease is important for plant management and environmental preservation in the future. The objective of this study is to use multispectral reflectance measurements to make an early discrimination between the healthy and infected plants by the strain of tobacco mosaic virus (TMV-U1) infection. There were reflectance changes in the visible (VIS) and near infrared spectroscopy (NIR) between the healthy and infected plants. Discriminant models were developed using discriminant partial least squares (DPLS) and Mahalanobis distance (MD). The DPLS models had a root mean square error of calibration (RMSEC) of 0.397 and correlation coefficient (r) of 0.59 and the MD model correctly classified 86.7% healthy plants and up to 91.7% infected plants.

Revisiting structure and dynamics of preferential solvation of K(I) ion in aqueous ammonia using QMCF-MD simulation

NASA Astrophysics Data System (ADS)

Hidayat, Yuniawan; Pranowo, Harno Dwi; Armunanto, Ria

2018-05-01

Structure and dynamics of preferential solvation of K(I) ion in aqueous ammonia have been reinvestigated using ab initio quantum mechanical charge field (QMCF) molecular dynamics (MD) simulation. The average coordination number of the first solvation consists of 2 ammonia and 4 waters. The mean residence time is less than 2 ps confirming the rapid mobility of ligands. The distance evolution data shows the frequent of ligand exchanges. The second solvation shell shows a more labile structure. The NBO analysis of the first shell structure emphasizes that interaction of K(I)-H2O is stronger than K(I)-NH3. The Wiberg bond confirms a weak electrostatic of ion-ligand interaction.

Match running performance and fitness in youth soccer.

PubMed

Buchheit, M; Mendez-Villanueva, A; Simpson, B M; Bourdon, P C

2010-11-01

The activity profiles of highly trained young soccer players were examined in relation to age, playing position and physical capacity. Time-motion analyses (global positioning system) were performed on 77 (U13-U18; fullbacks [FB], centre-backs [CB], midfielders [MD], wide midfielders [W], second strikers [2 (nd)S] and strikers [S]) during 42 international club games. Total distance covered (TD) and very high-intensity activities (VHIA; >16.1 km·h (-1)) were computed during 186 entire player-matches. Physical capacity was assessed via field test measures (e. g., peak running speed during an incremental field test, VVam-eval). Match running performance showed an increasing trend with age ( P<0.001, partial eta-squared (η (2)): 0.20-0.45). When adjusted for age and individual playing time, match running performance was position-dependent ( P<0.001, η (2): 0.13-0.40). MD covered the greater TD; CB the lowest ( P<0.05). Distance for VHIA was lower for CB compared with all other positions ( P<0.05); W and S displayed the highest VHIA ( P<0.05). Relationships between match running performance and physical capacities were position-dependent, with poor or non-significant correlations within FB, CB, MD and W (e. g., VHIA vs. VVam-eval: R=0.06 in FB) but large associations within 2 (nd)S and S positions (e. g., VHIA vs. VVam-eval: R=0.70 in 2 (nd)S). In highly trained young soccer players, the importance of fitness level as a determinant of match running performance should be regarded as a function of playing position.

Prediction of binding free energy for adsorption of antimicrobial peptide lactoferricin B on a POPC membrane

NASA Astrophysics Data System (ADS)

Vivcharuk, Victor; Tomberli, Bruno; Tolokh, Igor S.; Gray, C. G.

2008-03-01

Molecular dynamics (MD) simulations are used to study the interaction of a zwitterionic palmitoyl-oleoyl-phosphatidylcholine (POPC) bilayer with the cationic antimicrobial peptide bovine lactoferricin (LFCinB) in a 100 mM NaCl solution at 310 K. The interaction of LFCinB with POPC is used as a model system for studying the details of membrane-peptide interactions, with the peptide selected because of its antimicrobial nature. Seventy-two 3 ns MD simulations, with six orientations of LFCinB at 12 different distances from a POPC membrane, are carried out to determine the potential of mean force (PMF) or free energy profile for the peptide as a function of the distance between LFCinB and the membrane surface. To calculate the PMF for this relatively large system a new variant of constrained MD and thermodynamic integration is developed. A simplified method for relating the PMF to the LFCinB-membrane binding free energy is described and used to predict a free energy of adsorption (or binding) of -1.05±0.39kcal/mol , and corresponding maximum binding force of about 20 pN, for LFCinB-POPC. The contributions of the ions-LFCinB and the water-LFCinB interactions to the PMF are discussed. The method developed will be a useful starting point for future work simulating peptides interacting with charged membranes and interactions involved in the penetration of membranes, features necessary to understand in order to rationally design peptides as potential alternatives to traditional antibiotics.

Prediction of binding free energy for adsorption of antimicrobial peptide lactoferricin B on a POPC membrane.

PubMed

Vivcharuk, Victor; Tomberli, Bruno; Tolokh, Igor S; Gray, C G

2008-03-01

Molecular dynamics (MD) simulations are used to study the interaction of a zwitterionic palmitoyl-oleoyl-phosphatidylcholine (POPC) bilayer with the cationic antimicrobial peptide bovine lactoferricin (LFCinB) in a 100 mM NaCl solution at 310 K. The interaction of LFCinB with POPC is used as a model system for studying the details of membrane-peptide interactions, with the peptide selected because of its antimicrobial nature. Seventy-two 3 ns MD simulations, with six orientations of LFCinB at 12 different distances from a POPC membrane, are carried out to determine the potential of mean force (PMF) or free energy profile for the peptide as a function of the distance between LFCinB and the membrane surface. To calculate the PMF for this relatively large system a new variant of constrained MD and thermodynamic integration is developed. A simplified method for relating the PMF to the LFCinB-membrane binding free energy is described and used to predict a free energy of adsorption (or binding) of -1.05+/-0.39 kcal/mol , and corresponding maximum binding force of about 20 pN, for LFCinB-POPC. The contributions of the ions-LFCinB and the water-LFCinB interactions to the PMF are discussed. The method developed will be a useful starting point for future work simulating peptides interacting with charged membranes and interactions involved in the penetration of membranes, features necessary to understand in order to rationally design peptides as potential alternatives to traditional antibiotics.

Towards an explanation of orbits in the extreme trans-Neptunian region: The effect of Milgromian dynamics

NASA Astrophysics Data System (ADS)

Paučo, R.

2017-06-01

Context. Milgromian dynamics (MD or MOND) uniquely predicts motion in a galaxy from the distribution of its stars and gas in a remarkable agreement with observations so far. In the solar system, MD predicts the existence of some possibly non-negligible dynamical effects, which can be used to constrain the freedom in MD theories. Known extreme trans-Neptunian objects (ETNOs) have their argument of perihelion, longitude of ascending node, and inclination distributed in highly non-uniform fashion; ETNOs are bodies with perihelion distances greater than the orbit of Neptune and with semimajor axes greater than 150 au and less than 1500 au. It is as if these bodies have been systematically perturbed by some external force. Aims: We investigated a hypothesis that the puzzling orbital characteristics of ETNOs are a consequence of MD. Methods: We set up a dynamical model of the solar system incorporating the external field effect (EFE), which is anticipated to be the dominant effect of MD in the ETNOs region. We used constraints available on the strength of EFE coming from radio tracking of the Cassini spacecraft. We performed several numerical experiments, concentrating on the long-term orbital evolution of primordial (randomised) ETNOs in MD. Results: The EFE could produce distinct non-uniform distributions of the orbital elements of ETNOs that are related to the orientation of an orbit in space. If we demand that EFE is solely responsible for the detachment of Sedna and 2012 VP113, then these distributions are at odds with the currently observed statistics on ETNOs unless the EFE quadrupole strength parameter Q2 has values that are unlikely (with probability <1%) in light of the Cassini data.

The Malus domestica sugar transporter gene family: identifications based on genome and expression profiling related to the accumulation of fruit sugars

PubMed Central

Wei, Xiaoyu; Liu, Fengli; Chen, Cheng; Ma, Fengwang; Li, Mingjun

2014-01-01

In plants, sugar transporters are involved not only in long-distance transport, but also in sugar accumulations in sink cells. To identify members of sugar transporter gene families and to analyze their function in fruit sugar accumulation, we conducted a phylogenetic analysis of the Malus domestica genome. Expression profiling was performed with shoot tips, mature leaves, and developed fruit of “Gala” apple. Genes for sugar alcohol [including 17 sorbitol transporters (SOTs)], sucrose, and monosaccharide transporters, plus SWEET genes, were selected as candidates in 31, 9, 50, and 27 loci, respectively, of the genome. The monosaccharide transporter family appears to include five subfamilies (30 MdHTs, 8 MdEDR6s, 5 MdTMTs, 3 MdvGTs, and 4 MdpGLTs). Phylogenetic analysis of the protein sequences indicated that orthologs exist among Malus, Vitis, and Arabidopsis. Investigations of transcripts revealed that 68 candidate transporters are expressed in apple, albeit to different extents. Here, we discuss their possible roles based on the relationship between their levels of expression and sugar concentrations. The high accumulation of fructose in apple fruit is possibly linked to the coordination and cooperation between MdTMT1/2 and MdEDR6. By contrast, these fruits show low MdSWEET4.1 expression and a high flux of fructose produced from sorbitol. Our study provides an exhaustive survey of sugar transporter genes and demonstrates that sugar transporter gene families in M. domestica are comparable to those in other species. Expression profiling of these transporters will likely contribute to improving our understanding of their physiological functions in fruit formation and the development of sweetness properties. PMID:25414708

Motion Tree Delineates Hierarchical Structure of Protein Dynamics Observed in Molecular Dynamics Simulation

PubMed Central

Moritsugu, Kei; Koike, Ryotaro; Yamada, Kouki; Kato, Hiroaki; Kidera, Akinori

2015-01-01

Molecular dynamics (MD) simulations of proteins provide important information to understand their functional mechanisms, which are, however, likely to be hidden behind their complicated motions with a wide range of spatial and temporal scales. A straightforward and intuitive analysis of protein dynamics observed in MD simulation trajectories is therefore of growing significance with the large increase in both the simulation time and system size. In this study, we propose a novel description of protein motions based on the hierarchical clustering of fluctuations in the inter-atomic distances calculated from an MD trajectory, which constructs a single tree diagram, named a “Motion Tree”, to determine a set of rigid-domain pairs hierarchically along with associated inter-domain fluctuations. The method was first applied to the MD trajectory of substrate-free adenylate kinase to clarify the usefulness of the Motion Tree, which illustrated a clear-cut dynamics picture of the inter-domain motions involving the ATP/AMP lid and the core domain together with the associated amplitudes and correlations. The comparison of two Motion Trees calculated from MD simulations of ligand-free and -bound glutamine binding proteins clarified changes in inherent dynamics upon ligand binding appeared in both large domains and a small loop that stabilized ligand molecule. Another application to a huge protein, a multidrug ATP binding cassette (ABC) transporter, captured significant increases of fluctuations upon binding a drug molecule observed in both large scale inter-subunit motions and a motion localized at a transmembrane helix, which may be a trigger to the subsequent structural change from inward-open to outward-open states to transport the drug molecule. These applications demonstrated the capabilities of Motion Trees to provide an at-a-glance view of various sizes of functional motions inherent in the complicated MD trajectory. PMID:26148295

Drosophila Nociceptors Mediate Larval Aversion to Dry Surface Environments Utilizing Both the Painless TRP Channel and the DEG/ENaC Subunit, PPK1

PubMed Central

Johnson, Wayne A.; Carder, Justin W.

2012-01-01

A subset of sensory neurons embedded within the Drosophila larval body wall have been characterized as high-threshold polymodal nociceptors capable of responding to noxious heat and noxious mechanical stimulation. They are also sensitized by UV-induced tissue damage leading to both thermal hyperalgesia and allodynia very similar to that observed in vertebrate nociceptors. We show that the class IV multiple-dendritic(mdIV) nociceptors are also required for a normal larval aversion to locomotion on to a dry surface environment. Drosophila melanogaster larvae are acutely susceptible to desiccation displaying a strong aversion to locomotion on dry surfaces severely limiting the distance of movement away from a moist food source. Transgenic inactivation of mdIV nociceptor neurons resulted in larvae moving inappropriately into regions of low humidity at the top of the vial reflected as an increased overall pupation height and larval desiccation. This larval lethal desiccation phenotype was not observed in wild-type controls and was completely suppressed by growth in conditions of high humidity. Transgenic hyperactivation of mdIV nociceptors caused a reciprocal hypersensitivity to dry surfaces resulting in drastically decreased pupation height but did not induce the writhing nocifensive response previously associated with mdIV nociceptor activation by noxious heat or harsh mechanical stimuli. Larvae carrying mutations in either the Drosophila TRP channel, Painless, or the degenerin/epithelial sodium channel subunit Pickpocket1(PPK1), both expressed in mdIV nociceptors, showed the same inappropriate increased pupation height and lethal desiccation observed with mdIV nociceptor inactivation. Larval aversion to dry surfaces appears to utilize the same or overlapping sensory transduction pathways activated by noxious heat and harsh mechanical stimulation but with strikingly different sensitivities and disparate physiological responses. PMID:22403719

The Malus domestica sugar transporter gene family: identifications based on genome and expression profiling related to the accumulation of fruit sugars.

PubMed

Wei, Xiaoyu; Liu, Fengli; Chen, Cheng; Ma, Fengwang; Li, Mingjun

2014-01-01

In plants, sugar transporters are involved not only in long-distance transport, but also in sugar accumulations in sink cells. To identify members of sugar transporter gene families and to analyze their function in fruit sugar accumulation, we conducted a phylogenetic analysis of the Malus domestica genome. Expression profiling was performed with shoot tips, mature leaves, and developed fruit of "Gala" apple. Genes for sugar alcohol [including 17 sorbitol transporters (SOTs)], sucrose, and monosaccharide transporters, plus SWEET genes, were selected as candidates in 31, 9, 50, and 27 loci, respectively, of the genome. The monosaccharide transporter family appears to include five subfamilies (30 MdHTs, 8 MdEDR6s, 5 MdTMTs, 3 MdvGTs, and 4 MdpGLTs). Phylogenetic analysis of the protein sequences indicated that orthologs exist among Malus, Vitis, and Arabidopsis. Investigations of transcripts revealed that 68 candidate transporters are expressed in apple, albeit to different extents. Here, we discuss their possible roles based on the relationship between their levels of expression and sugar concentrations. The high accumulation of fructose in apple fruit is possibly linked to the coordination and cooperation between MdTMT1/2 and MdEDR6. By contrast, these fruits show low MdSWEET4.1 expression and a high flux of fructose produced from sorbitol. Our study provides an exhaustive survey of sugar transporter genes and demonstrates that sugar transporter gene families in M. domestica are comparable to those in other species. Expression profiling of these transporters will likely contribute to improving our understanding of their physiological functions in fruit formation and the development of sweetness properties.

Chemistry of Aviation Fuels

NASA Technical Reports Server (NTRS)

Knepper, Bryan; Hwang, Soon Muk; DeWitt, Kenneth J.

2004-01-01

Minimum ignition energies of various methanol/air mixtures were measured in a temperature controlled constant volume combustion vessel using a spark ignition method with a spark gap distance of 2 mm. The minimum ignition energies decrease rapidly as the mixture composition (equivalence ratio, Phi) changes from lean to stoichiometric, reach a minimum value, and then increase rather slowly with Phi. The minimum of the minimum ignition energy (MIE) and the corresponding mixture composition were determined to be 0.137 mJ and Phi = 1.16, a slightly rich mixture. The variation of minimum ignition energy with respect to the mixture composition is explained in terms of changes in reaction chemistry.

Rail vs truck transport of biomass.

PubMed

Mahmudi, Hamed; Flynn, Peter C

2006-01-01

This study analyzes the economics of transshipping biomass from truck to train in a North American setting. Transshipment will only be economic when the cost per unit distance of a second transportation mode is less than the original mode. There is an optimum number of transshipment terminals which is related to biomass yield. Transshipment incurs incremental fixed costs, and hence there is a minimum shipping distance for rail transport above which lower costs/km offset the incremental fixed costs. For transport by dedicated unit train with an optimum number of terminals, the minimum economic rail shipping distance for straw is 170 km, and for boreal forest harvest residue wood chips is 145 km. The minimum economic shipping distance for straw exceeds the biomass draw distance for economically sized centrally located power plants, and hence the prospects for rail transport are limited to cases in which traffic congestion from truck transport would otherwise preclude project development. Ideally, wood chip transport costs would be lowered by rail transshipment for an economically sized centrally located power plant, but in a specific case in Alberta, Canada, the layout of existing rail lines precludes a centrally located plant supplied by rail, whereas a more versatile road system enables it by truck. Hence for wood chips as well as straw the economic incentive for rail transport to centrally located processing plants is limited. Rail transshipment may still be preferred in cases in which road congestion precludes truck delivery, for example as result of community objections.

Solar wind velocity and temperature in the outer heliosphere

NASA Technical Reports Server (NTRS)

Gazis, P. R.; Barnes, A.; Mihalov, J. D.; Lazarus, A. J.

1994-01-01

At the end of 1992, the Pioneer 10, Pioneer 11, and Voyager 2 spacecraft were at heliocentric distances of 56.0, 37.3, and 39.0 AU and heliographic latitudes of 3.3 deg N, 17.4 deg N, and 8.6 deg S, respectively. Pioneer 11 and Voyager 2 are at similar celestial longitudes, while Pioneer 10 is on the opposite side of the Sun. All three spacecraft have working plasma analyzers, so intercomparison of data from these spacecraft provides important information about the global character of the solar wind in the outer heliosphere. The averaged solar wind speed continued to exhibit its well-known variation with solar cycle: Even at heliocentric distances greater than 50 AU, the average speed is highest during the declining phase of the solar cycle and lowest near solar minimum. There was a strong latitudinal gradient in solar wind speed between 3 deg and 17 deg N during the last solar minimum, but this gradient has since disappeared. The solar wind temperature declined with increasing heliocentric distance out to a heliocentric distance of at least 20 AU; this decline appeared to continue at larger heliocentric distances, but temperatures in the outer heliosphere were suprisingly high. While Pioneer 10 and Voyager 2 observed comparable solar wind temperatures, the temperature at Pioneer 11 was significantly higher, which suggests the existence of a large-scale variation of temperature with heliographic longitude. There was also some suggestion that solar wind temperatures were higher near solar minimum.

33 CFR 67.05-20 - Minimum lighting requirements.

Code of Federal Regulations, 2013 CFR

2013-07-01

... for Lights § 67.05-20 Minimum lighting requirements. The obstruction lighting requirements prescribed... application for authorization to establish more lights, or lights of greater intensity than required to be visible at the distances prescribed: Provided, That the prescribed characteristics of color and flash...

33 CFR 67.05-20 - Minimum lighting requirements.

Code of Federal Regulations, 2011 CFR

2011-07-01

... for Lights § 67.05-20 Minimum lighting requirements. The obstruction lighting requirements prescribed... application for authorization to establish more lights, or lights of greater intensity than required to be visible at the distances prescribed: Provided, That the prescribed characteristics of color and flash...

33 CFR 67.05-20 - Minimum lighting requirements.

Code of Federal Regulations, 2010 CFR

2010-07-01

... for Lights § 67.05-20 Minimum lighting requirements. The obstruction lighting requirements prescribed... application for authorization to establish more lights, or lights of greater intensity than required to be visible at the distances prescribed: Provided, That the prescribed characteristics of color and flash...

33 CFR 67.05-20 - Minimum lighting requirements.

Code of Federal Regulations, 2012 CFR

2012-07-01

... for Lights § 67.05-20 Minimum lighting requirements. The obstruction lighting requirements prescribed... application for authorization to establish more lights, or lights of greater intensity than required to be visible at the distances prescribed: Provided, That the prescribed characteristics of color and flash...

33 CFR 67.05-20 - Minimum lighting requirements.

Code of Federal Regulations, 2014 CFR

2014-07-01

... for Lights § 67.05-20 Minimum lighting requirements. The obstruction lighting requirements prescribed... application for authorization to establish more lights, or lights of greater intensity than required to be visible at the distances prescribed: Provided, That the prescribed characteristics of color and flash...

7 CFR 1703.143 - Maximum and minimum amounts.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 7 Agriculture 11 2010-01-01 2010-01-01 false Maximum and minimum amounts. 1703.143 Section 1703.143 Agriculture Regulations of the Department of Agriculture (Continued) RURAL UTILITIES SERVICE, DEPARTMENT OF AGRICULTURE RURAL DEVELOPMENT Distance Learning and Telemedicine Loan Program § 1703.143...

7 CFR 1703.143 - Maximum and minimum amounts.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 7 Agriculture 11 2012-01-01 2012-01-01 false Maximum and minimum amounts. 1703.143 Section 1703.143 Agriculture Regulations of the Department of Agriculture (Continued) RURAL UTILITIES SERVICE, DEPARTMENT OF AGRICULTURE RURAL DEVELOPMENT Distance Learning and Telemedicine Loan Program § 1703.143...

7 CFR 1703.143 - Maximum and minimum amounts.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 7 Agriculture 11 2013-01-01 2013-01-01 false Maximum and minimum amounts. 1703.143 Section 1703.143 Agriculture Regulations of the Department of Agriculture (Continued) RURAL UTILITIES SERVICE, DEPARTMENT OF AGRICULTURE RURAL DEVELOPMENT Distance Learning and Telemedicine Loan Program § 1703.143...

7 CFR 1703.143 - Maximum and minimum amounts.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 7 Agriculture 11 2014-01-01 2014-01-01 false Maximum and minimum amounts. 1703.143 Section 1703.143 Agriculture Regulations of the Department of Agriculture (Continued) RURAL UTILITIES SERVICE, DEPARTMENT OF AGRICULTURE RURAL DEVELOPMENT Distance Learning and Telemedicine Loan Program § 1703.143...

7 CFR 1703.143 - Maximum and minimum amounts.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 7 Agriculture 11 2011-01-01 2011-01-01 false Maximum and minimum amounts. 1703.143 Section 1703.143 Agriculture Regulations of the Department of Agriculture (Continued) RURAL UTILITIES SERVICE, DEPARTMENT OF AGRICULTURE RURAL DEVELOPMENT Distance Learning and Telemedicine Loan Program § 1703.143...

40 CFR 257.25 - Assessment monitoring program.

Code of Federal Regulations, 2012 CFR

2012-07-01

...) Minimum distance between upgradient edge of the unit and downgradient monitoring well screen (minimum... that is likely to be without appreciable risk of deleterious effects during a lifetime. For purposes of this subpart, systemic toxicants include toxic chemicals that cause effects other than cancer or...

40 CFR 257.25 - Assessment monitoring program.

Code of Federal Regulations, 2013 CFR

2013-07-01

...) Minimum distance between upgradient edge of the unit and downgradient monitoring well screen (minimum... that is likely to be without appreciable risk of deleterious effects during a lifetime. For purposes of this subpart, systemic toxicants include toxic chemicals that cause effects other than cancer or...

40 CFR 257.25 - Assessment monitoring program.

Code of Federal Regulations, 2011 CFR

2011-07-01

...) Minimum distance between upgradient edge of the unit and downgradient monitoring well screen (minimum... that is likely to be without appreciable risk of deleterious effects during a lifetime. For purposes of this subpart, systemic toxicants include toxic chemicals that cause effects other than cancer or...

Analysis of Radiation Impact on White Mice through Radiation Dose Mapping in Medical Physics Laboratory

NASA Astrophysics Data System (ADS)

Sutikno, Madnasri; Susilo; Arya Wijayanti, Riza

2016-08-01

A study about X-ray radiation impact on the white mice through radiation dose mapping in Medical Physic Laboratory is already done. The purpose of this research is to determine the minimum distance of radiologist to X-ray instrument through treatment on the white mice. The radiation exposure doses are measured on the some points in the distance from radiation source between 30 cm up to 80 with interval of 30 cm. The impact of radiation exposure on the white mice and the effects of radiation measurement in different directions are investigated. It is founded that minimum distance of radiation worker to radiation source is 180 cm and X-ray has decreased leukocyte number and haemoglobin and has increased thrombocyte number in the blood of white mice.

Estimates of the absolute error and a scheme for an approximate solution to scheduling problems

NASA Astrophysics Data System (ADS)

Lazarev, A. A.

2009-02-01

An approach is proposed for estimating absolute errors and finding approximate solutions to classical NP-hard scheduling problems of minimizing the maximum lateness for one or many machines and makespan is minimized. The concept of a metric (distance) between instances of the problem is introduced. The idea behind the approach is, given the problem instance, to construct another instance for which an optimal or approximate solution can be found at the minimum distance from the initial instance in the metric introduced. Instead of solving the original problem (instance), a set of approximating polynomially/pseudopolynomially solvable problems (instances) are considered, an instance at the minimum distance from the given one is chosen, and the resulting schedule is then applied to the original instance.

76 FR 37265 - Standard Instrument Approach Procedures, and Takeoff Minimums and Obstacle Departure Procedures...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-06-27

..., Springerville Muni, RNAV (GPS) RWY 21, Amdt 1 Big Bear City, CA, Big Bear City, RNAV (GPS) RWY 26, Orig-A Marina... Baltimore, MD, Martin State, RNAV (GPS) RWY 15, Amdt 1 Great Falls, MT, Great Falls Intl, GPS RWY 21, Orig-A, CANCELLED Great Falls, MT, Great Falls Intl, ILS OR LOC/DME RWY 3, ILS RWY 3 (SA CAT I), ILS RWY 3 (CAT II...

A Principal-Agent Perspective on Counterinsurgency Situations

DTIC Science & Technology

2011-06-01

complicated because the agent knows about the schemes that have been offered by all principals at the time that he communicates with any of them. Bernheim ...If there exists an equilibrium, each principal must select an aggregate offer that implements the equilibrium action at minimum cost. Bernheim ...21] B.D. Bernheim and M.D. Whinston. “Common Agency”. Econometrica, 54(4):923–942, July 1986. [22] M. Peters. “Common Agency and the revelation

Validation of stereophotogrammetry of the human torso.

PubMed

Lee, Juhun; Kawale, Manas; Merchant, Fatima A; Weston, June; Fingeret, Michelle C; Ladewig, Dianne; Reece, Gregory P; Crosby, Melissa A; Beahm, Elisabeth K; Markey, Mia K

2011-02-15

The objective of this study was to determine if measurements of breast morphology computed from three-dimensional (3D) stereophotogrammetry are equivalent to traditional anthropometric measurements obtained directly on a subject using a tape measure. 3D torso images of 23 women ranged in age from 36 to 63 who underwent or were scheduled for breast reconstruction surgery were obtained using a 3dMD torso system (3Q Technologies Inc., Atlanta, GA). Two different types (contoured and line-of-sight distances) of a total of nine distances were computed from 3D images of each participant. Each participant was photographed twice, first without fiducial points marked (referred to as unmarked image) and second with fiducial points marked prior to imaging (referred to as marked image). Stereophotogrammetry was compared to traditional direct anthropometry, in which measurements were taken with a tape measure on participants. Three statistical analyses were used to evaluate the agreement between stereophotogrammetry and direct anthropometry. Seven out of nine distances showed excellent agreement between stereophotogrammetry and direct anthropometry (both marked and unmarked images). In addition, stereophotogrammetry from the unmarked image was equivalent to that of the marked image (both line-of-sight and contoured distances). A lower level of agreement was observed for some measures because of difficulty in localizing more vaguely defined fiducial points, such as lowest visible point of breast mound, and inability of the imaging system in capturing areas obscured by the breast, such as the inframammary fold. Stereophotogrammetry from 3D images obtained from the 3dMD torso system is effective for quantifying breast morphology. Tools for surgical planning and evaluation based on stereophotogrammetry have the potential to improve breast surgery outcomes.

Balance and mobility training at home using Wii Fit in children with cerebral palsy: a feasibility study

PubMed Central

Ada, Louise; Lee, Shin-Da

2018-01-01

Objectives To investigate whether balance and mobility training at home using Wii Fit is feasible and can provide clinical benefits. Design Single-group, pre–post intervention study. Setting Participants’ home. Participants 20 children with cerebral palsy (6–12 years). Intervention Participants undertook 8 weeks of home-based Wii Fit training in addition to usual care. Main measures Feasibility was determined by adherence, performance, acceptability and safety. Clinical outcomes were strength, balance, mobility and participation measured at baseline (preintervention) and 8 weeks (postintervention). Results The training was feasible with 99% of training completed; performance on all games improved; parents understood the training (4/5), it did not interfere in life (3.8/5), was challenging (3.9/5) and would recommend it (3.9/5); and there were no injurious falls. Strength increased in dorsiflexors (Mean Difference (MD) 2.2 N m, 95% CI 1.1 to 3.2, p<0.001), plantarflexors (MD 2.2 N m, 95% CI 1.3 to 3.1, p<0.001) and quadriceps (MD 7.8 N m, 95% CI 5.2 to 10.5, p<0.001). Preferred walking speed increased (MD 0.25 m/s, 95% CI 0.09 to 0.41, p<0.01), fast speed increased (MD 0.24 m/s, 95% CI 0.13 to 0.35, p<0.001) and distance over 6 min increased (MD 28 m, 95% CI 10 to 45, p<0.01). Independence in participation increased (MD 1.4 out of 40, 95% CI 0.0 to 2.8, p=0.04). Conclusions Balance and mobility training at home using Wii Fit was feasible and safe and has the potential to improve strength and mobility, suggesting that a randomised trial is warranted. Trial registration number ACTRN12616001362482. PMID:29764871

Balance and mobility training at home using Wii Fit in children with cerebral palsy: a feasibility study.

PubMed

Chiu, Hsiu-Ching; Ada, Louise; Lee, Shin-Da

2018-05-15

To investigate whether balance and mobility training at home using Wii Fit is feasible and can provide clinical benefits. Single-group, pre-post intervention study. Participants' home. 20 children with cerebral palsy (6-12 years). Participants undertook 8 weeks of home-based Wii Fit training in addition to usual care. Feasibility was determined by adherence, performance, acceptability and safety. Clinical outcomes were strength, balance, mobility and participation measured at baseline (preintervention) and 8 weeks (postintervention). The training was feasible with 99% of training completed; performance on all games improved; parents understood the training (4/5), it did not interfere in life (3.8/5), was challenging (3.9/5) and would recommend it (3.9/5); and there were no injurious falls. Strength increased in dorsiflexors (Mean Difference (MD) 2.2 N m, 95% CI 1.1 to 3.2, p<0.001), plantarflexors (MD 2.2 N m, 95% CI 1.3 to 3.1, p<0.001) and quadriceps (MD 7.8 N m, 95% CI 5.2 to 10.5, p<0.001). Preferred walking speed increased (MD 0.25 m/s, 95% CI 0.09 to 0.41, p<0.01), fast speed increased (MD 0.24 m/s, 95% CI 0.13 to 0.35, p<0.001) and distance over 6 min increased (MD 28 m, 95% CI 10 to 45, p<0.01). Independence in participation increased (MD 1.4 out of 40, 95% CI 0.0 to 2.8, p=0.04). Balance and mobility training at home using Wii Fit was feasible and safe and has the potential to improve strength and mobility, suggesting that a randomised trial is warranted. ACTRN12616001362482. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2018. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

An energy function for dynamics simulations of polypeptides in torsion angle space

NASA Astrophysics Data System (ADS)

Sartori, F.; Melchers, B.; Böttcher, H.; Knapp, E. W.

1998-05-01

Conventional simulation techniques to model the dynamics of proteins in atomic detail are restricted to short time scales. A simplified molecular description, in which high frequency motions with small amplitudes are ignored, can overcome this problem. In this protein model only the backbone dihedrals φ and ψ and the χi of the side chains serve as degrees of freedom. Bond angles and lengths are fixed at ideal geometry values provided by the standard molecular dynamics (MD) energy function CHARMM. In this work a Monte Carlo (MC) algorithm is used, whose elementary moves employ cooperative rotations in a small window of consecutive amide planes, leaving the polypeptide conformation outside of this window invariant. A single of these window MC moves generates local conformational changes only. But, the application of many such moves at different parts of the polypeptide backbone leads to global conformational changes. To account for the lack of flexibility in the protein model employed, the energy function used to evaluate conformational energies is split into sequentially neighbored and sequentially distant contributions. The sequentially neighbored part is represented by an effective (φ,ψ)-torsion potential. It is derived from MD simulations of a flexible model dipeptide using a conventional MD energy function. To avoid exaggeration of hydrogen bonding strengths, the electrostatic interactions involving hydrogen atoms are scaled down at short distances. With these adjustments of the energy function, the rigid polypeptide model exhibits the same equilibrium distributions as obtained by conventional MD simulation with a fully flexible molecular model. Also, the same temperature dependence of the stability and build-up of α helices of 18-alanine as found in MD simulations is observed using the adapted energy function for MC simulations. Analyses of transition frequencies demonstrate that also dynamical aspects of MD trajectories are faithfully reproduced. Finally, it is demonstrated that even for high temperature unfolded polypeptides the MC simulation is more efficient by a factor of 10 than conventional MD simulations.

Study of Noise-Certification Standards for Aircraft Engines. Volume 2. Procedures for Measuring Far Field Sound Pressure Levels around an Outdoor Jet-Engine Test Stand.

DTIC Science & Technology

1983-06-01

60 References ........................................................... 79 AccesSqlon For NTIS rFA&I r"!’ TAU U: .,P Dist r A. -. S iv...separate exhaust nozzles for discharge of fan and turbine exhaust flows (e.g., JT15D, TFE731 , ALF-502, CF34, JT3D, CFM56, RB.211, CF6, JT9D, and PW2037...minimum radial distance from the effective source of sound at 40 Hz should then be approxi- mately 69 m. At 60 Hz, the minimum radial distance should be

Effect of alcohol on the structure of cytochrome C: FCS and molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Amin, Md. Asif; Halder, Ritaban; Ghosh, Catherine; Jana, Biman; Bhattacharyya, Kankan

2016-12-01

Effect of ethanol on the size and structure of a protein cytochrome C (Cyt C) is investigated using fluorescence correlation spectroscopy (FCS) and molecular dynamics (MD) simulations. For FCS studies, Cyt C is covalently labeled with a fluorescent probe, alexa 488. FCS studies indicate that on addition of ethanol, the size of the protein varies non-monotonically. The size of Cyt C increases (i.e., the protein unfolds) on addition of alcohol (ethanol) up to a mole fraction of 0.2 (44.75% v/v) and decreases at higher alcohol concentration. In order to provide a molecular origin of this structural transition, we explore the conformational free energy landscape of Cyt C as a function of radius of gyration (Rg) at different compositions of water-ethanol binary mixture using MD simulations. Cyt C exhibits a minimum at Rg ˜ 13 Å in bulk water (0% alcohol). Upon increasing ethanol concentration, a second minimum appears in the free energy surface with gradually larger Rg up to χEtOH ˜ 0.2 (44.75% v/v). This suggests gradual unfolding of the protein. At a higher concentration of alcohol (χEtOH > 0.2), the minimum at large Rg vanishes, indicating compaction. Analysis of the contact map and the solvent organization around protein indicates a preferential solvation of the hydrophobic residues by ethanol up to χEtOH = 0.2 (44.75% v/v) and this causes the gradual unfolding of the protein. At high concentration (χEtOH = 0.3 (58% v/v)), due to structural organization in bulk water-ethanol binary mixture, the extent of preferential solvation by ethanol decreases. This causes a structural transition of Cyt C towards a more compact state.

Characterizing hydrophobicity at the nanoscale: a molecular dynamics simulation study.

PubMed

Bandyopadhyay, Dibyendu; Choudhury, Niharendu

2012-06-14

We use molecular dynamics (MD) simulations of water near nanoscopic surfaces to characterize hydrophobic solute-water interfaces. By using nanoscopic paraffin like plates as model solutes, MD simulations in isothermal-isobaric ensemble have been employed to identify characteristic features of such an interface. Enhanced water correlation, density fluctuations, and position dependent compressibility apart from surface specific hydrogen bond distribution and molecular orientations have been identified as characteristic features of such interfaces. Tetrahedral order parameter that quantifies the degree of tetrahedrality in the water structure and an orientational order parameter, which quantifies the orientational preferences of the second solvation shell water around a central water molecule, have also been calculated as a function of distance from the plate surface. In the vicinity of the surface these two order parameters too show considerable sensitivity to the surface hydrophobicity. The potential of mean force (PMF) between water and the surface as a function of the distance from the surface has also been analyzed in terms of direct interaction and induced contribution, which shows unusual effect of plate hydrophobicity on the solvent induced PMF. In order to investigate hydrophobic nature of these plates, we have also investigated interplate dewetting when two such plates are immersed in water.

Contact stiffness and damping of liquid films in dynamic atomic force microscope

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Rong-Guang; Leng, Yongsheng, E-mail: leng@gwu.edu

2016-04-21

The mechanical properties and dissipation behaviors of nanometers confined liquid films have been long-standing interests in surface force measurements. The correlation between the contact stiffness and damping of the nanoconfined film is still not well understood. We establish a novel computational framework through molecular dynamics (MD) simulation for the first time to study small-amplitude dynamic atomic force microscopy (dynamic AFM) in a simple nonpolar liquid. Through introducing a tip driven dynamics to mimic the mechanical oscillations of the dynamic AFM tip-cantilever assembly, we find that the contact stiffness and damping of the confined film exhibit distinct oscillations within 6-7 monolayermore » distances, and they are generally out-of-phase. For the solid-like film with integer monolayer thickness, further compression of the film before layering transition leads to higher stiffness and lower damping, while much lower stiffness and higher damping occur at non-integer monolayer distances. These two alternating mechanisms dominate the mechanical properties and dissipation behaviors of simple liquid films under cyclic elastic compression and inelastic squeeze-out. Our MD simulations provide a direct picture of correlations between the structural property, mechanical stiffness, and dissipation behavior of the nanoconfined film.« less

7 CFR 1703.124 - Maximum and minimum grant amounts.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 7 Agriculture 11 2010-01-01 2010-01-01 false Maximum and minimum grant amounts. 1703.124 Section 1703.124 Agriculture Regulations of the Department of Agriculture (Continued) RURAL UTILITIES SERVICE, DEPARTMENT OF AGRICULTURE RURAL DEVELOPMENT Distance Learning and Telemedicine Grant Program § 1703.124...

7 CFR 1703.124 - Maximum and minimum grant amounts.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 7 Agriculture 11 2013-01-01 2013-01-01 false Maximum and minimum grant amounts. 1703.124 Section 1703.124 Agriculture Regulations of the Department of Agriculture (Continued) RURAL UTILITIES SERVICE, DEPARTMENT OF AGRICULTURE RURAL DEVELOPMENT Distance Learning and Telemedicine Grant Program § 1703.124...

7 CFR 1703.124 - Maximum and minimum grant amounts.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 7 Agriculture 11 2012-01-01 2012-01-01 false Maximum and minimum grant amounts. 1703.124 Section 1703.124 Agriculture Regulations of the Department of Agriculture (Continued) RURAL UTILITIES SERVICE, DEPARTMENT OF AGRICULTURE RURAL DEVELOPMENT Distance Learning and Telemedicine Grant Program § 1703.124...

7 CFR 1703.124 - Maximum and minimum grant amounts.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 7 Agriculture 11 2011-01-01 2011-01-01 false Maximum and minimum grant amounts. 1703.124 Section 1703.124 Agriculture Regulations of the Department of Agriculture (Continued) RURAL UTILITIES SERVICE, DEPARTMENT OF AGRICULTURE RURAL DEVELOPMENT Distance Learning and Telemedicine Grant Program § 1703.124...

7 CFR 1703.124 - Maximum and minimum grant amounts.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 7 Agriculture 11 2014-01-01 2014-01-01 false Maximum and minimum grant amounts. 1703.124 Section 1703.124 Agriculture Regulations of the Department of Agriculture (Continued) RURAL UTILITIES SERVICE, DEPARTMENT OF AGRICULTURE RURAL DEVELOPMENT Distance Learning and Telemedicine Grant Program § 1703.124...

Upregulation of Cyclooxygenase-2 Expression in Porcine Macula Densa With Chronic Nitric Oxide Synthase Inhibition

PubMed Central

Kommareddy, M.; McAllister, R. M.; Ganjam, V. K.; Turk, J. R.; Laughlin, M. Harold

2012-01-01

The objective of this study was to investigate the effects of chronic inhibition of nitric oxide synthase (NOS) on cyclooxygenase-2 (COX-2) expression in the macula densa (MD) of swine, as well as the effects on expression of related proteins. Adult female Yucatan swine were given either tap water (control, n = 6) or water with NG-nitro-l-arginine methyl ester (L-NAME, 100 mg/liter, n = 5) for a minimum of 30 days. Duplicate samples of kidney were fixed or snap frozen. There was a significant (P = .0082) upregulation of COX-2 mRNA expression in the MD of L-NAME, as well as an apparent increase in COX-2 protein. Plasma renin activity also increased with L-NAME treatment (control, 0.34 ± 0.08 ng/ml; L-NAME, 1.26 ± 0.03 ng/ml; P = .00000003). There were no differences between groups in expression of either inducible NOS or renin protein or in serum electrolyte concentrations. In conclusion, with chronic inhibition of NOS, COX-2 in MD is upregulated, perhaps to compensate for loss of nitric oxide. Increases in COX-2 products may counteract renal arteriolar constriction and sustain renin release. PMID:21160023

Upregulation of cyclooxygenase-2 expression in porcine macula densa with chronic nitric oxide synthase inhibition.

PubMed

Kommareddy, M; McAllister, R M; Ganjam, V K; Turk, J R; Laughlin, M Harold

2011-11-01

The objective of this study was to investigate the effects of chronic inhibition of nitric oxide synthase (NOS) on cyclooxygenase-2 (COX-2) expression in the macula densa (MD) of swine, as well as the effects on expression of related proteins. Adult female Yucatan swine were given either tap water (control, n = 6) or water with N (G)-nitro-L-arginine methyl ester (L-NAME, 100 mg/liter, n = 5) for a minimum of 30 days. Duplicate samples of kidney were fixed or snap frozen. There was a significant (P = .0082) upregulation of COX-2 mRNA expression in the MD of L-NAME, as well as an apparent increase in COX-2 protein. Plasma renin activity also increased with L-NAME treatment (control, 0.34 ± 0.08 ng/ml; L-NAME, 1.26 ± 0.03 ng/ml; P = .00000003). There were no differences between groups in expression of either inducible NOS or renin protein or in serum electrolyte concentrations. In conclusion, with chronic inhibition of NOS, COX-2 in MD is upregulated, perhaps to compensate for loss of nitric oxide. Increases in COX-2 products may counteract renal arteriolar constriction and sustain renin release.

Solvent effects on the properties of hyperbranched polythiophenes.

PubMed

Torras, Juan; Zanuy, David; Aradilla, David; Alemán, Carlos

2016-09-21

The structural and electronic properties of all-thiophene dendrimers and dendrons in solution have been evaluated using very different theoretical approaches based on quantum mechanical (QM) and hybrid QM/molecular mechanics (MM) methodologies: (i) calculations on minimum energy conformations using an implicit solvation model in combination with density functional theory (DFT) or time-dependent DFT (TD-DFT) methods; (ii) hybrid QM/MM calculations, in which the solute and solvent molecules are represented at the DFT level as point charges, respectively, on snapshots extracted from classical molecular dynamics (MD) simulations using explicit solvent molecules, and (iii) QM/MM-MD trajectories in which the solute is described at the DFT or TD-DFT level and the explicit solvent molecules are represented using classical force-fields. Calculations have been performed in dichloromethane, tetrahydrofuran and dimethylformamide. A comparison of the results obtained using the different approaches with the available experimental data indicates that the incorporation of effects associated with both the conformational dynamics of the dendrimer and the explicit solvent molecules is strictly necessary to satisfactorily reproduce the properties of the investigated systems. Accordingly, QM/MM-MD simulations are able to capture such effects providing a reliable description of electronic properties-conformational flexibility relationships in all-Th dendrimers.

Tackling the conformational sampling of larger flexible compounds and macrocycles in pharmacology and drug discovery.

PubMed

Chen, I-Jen; Foloppe, Nicolas

2013-12-15

Computational conformational sampling underpins much of molecular modeling and design in pharmaceutical work. The sampling of smaller drug-like compounds has been an active area of research. However, few studies have tested in details the sampling of larger more flexible compounds, which are also relevant to drug discovery, including therapeutic peptides, macrocycles, and inhibitors of protein-protein interactions. Here, we investigate extensively mainstream conformational sampling methods on three carefully curated compound sets, namely the 'Drug-like', larger 'Flexible', and 'Macrocycle' compounds. These test molecules are chemically diverse with reliable X-ray protein-bound bioactive structures. The compared sampling methods include Stochastic Search and the recent LowModeMD from MOE, all the low-mode based approaches from MacroModel, and MD/LLMOD recently developed for macrocycles. In addition to default settings, key parameters of the sampling protocols were explored. The performance of the computational protocols was assessed via (i) the reproduction of the X-ray bioactive structures, (ii) the size, coverage and diversity of the output conformational ensembles, (iii) the compactness/extendedness of the conformers, and (iv) the ability to locate the global energy minimum. The influence of the stochastic nature of the searches on the results was also examined. Much better results were obtained by adopting search parameters enhanced over the default settings, while maintaining computational tractability. In MOE, the recent LowModeMD emerged as the method of choice. Mixed torsional/low-mode from MacroModel performed as well as LowModeMD, and MD/LLMOD performed well for macrocycles. The low-mode based approaches yielded very encouraging results with the flexible and macrocycle sets. Thus, one can productively tackle the computational conformational search of larger flexible compounds for drug discovery, including macrocycles. Copyright © 2013 Elsevier Ltd. All rights reserved.

Baseline 24-2 Central Visual Field Damage Is Predictive of Global Progressive Field Loss.

PubMed

Garg, Aakriti; De Moraes, C Gustavo; Cioffi, George A; Girkin, Christopher A; Medeiros, Felipe A; Weinreb, Robert N; Zangwill, Linda M; Liebmann, Jeffrey M

2018-03-01

Central visual field (VF) damage in glaucoma patients can significantly hinder daily activities. The present study investigates whether the presence of localized baseline damage to the central 10 degrees of the VF is predictive of faster global mean deviation (MD) progression. Prospective cohort study. Eyes from the multicenter African Descent and Glaucoma Evaluation Study (ADAGES) with established glaucoma and VF loss and a minimum of 5 24-2 VFs were eligible. Baseline central 24-2 damage was defined as any of the 12 central-most points with total deviation (TD) values at P < 0.5% on 2 consecutive examinations. Progression was determined using trend-based and event-based criteria: (1) rates of MD change significantly faster than zero and (2) >-5 dB MD loss over the entire follow-up. A total of 827 eyes of 584 patients were studied. Mean rate of MD change of the entire sample was -0.15 dB/year (95% CI: -0.19 to -0.12, P < .001). Eyes with baseline central damage progressed faster than those without (difference: β central  = -0.07 dB/year, 95% CI: -0.11 to -0.01, P = .011) and were more likely to experience MD loss greater than 5 dB (hazard ratio = 3.0 [95% CI: 2.1-4.1, P < .001]). These differences remained significant after adjusting for confounders. The presence of central VF damage at baseline is significantly associated with more rapid global progression. Detection of central VF damage aids in stratification of high-risk patients who may need intensive surveillance and aggressive treatment. Copyright © 2018 Elsevier Inc. All rights reserved.

Nonlinear dimension reduction and clustering by Minimum Curvilinearity unfold neuropathic pain and tissue embryological classes.

PubMed

Cannistraci, Carlo Vittorio; Ravasi, Timothy; Montevecchi, Franco Maria; Ideker, Trey; Alessio, Massimo

2010-09-15

Nonlinear small datasets, which are characterized by low numbers of samples and very high numbers of measures, occur frequently in computational biology, and pose problems in their investigation. Unsupervised hybrid-two-phase (H2P) procedures-specifically dimension reduction (DR), coupled with clustering-provide valuable assistance, not only for unsupervised data classification, but also for visualization of the patterns hidden in high-dimensional feature space. 'Minimum Curvilinearity' (MC) is a principle that-for small datasets-suggests the approximation of curvilinear sample distances in the feature space by pair-wise distances over their minimum spanning tree (MST), and thus avoids the introduction of any tuning parameter. MC is used to design two novel forms of nonlinear machine learning (NML): Minimum Curvilinear embedding (MCE) for DR, and Minimum Curvilinear affinity propagation (MCAP) for clustering. Compared with several other unsupervised and supervised algorithms, MCE and MCAP, whether individually or combined in H2P, overcome the limits of classical approaches. High performance was attained in the visualization and classification of: (i) pain patients (proteomic measurements) in peripheral neuropathy; (ii) human organ tissues (genomic transcription factor measurements) on the basis of their embryological origin. MC provides a valuable framework to estimate nonlinear distances in small datasets. Its extension to large datasets is prefigured for novel NMLs. Classification of neuropathic pain by proteomic profiles offers new insights for future molecular and systems biology characterization of pain. Improvements in tissue embryological classification refine results obtained in an earlier study, and suggest a possible reinterpretation of skin attribution as mesodermal. https://sites.google.com/site/carlovittoriocannistraci/home.

Cognitive Load Theory and the Use of Worked Examples as an Instructional Strategy in Physics for Distance Learners: A Preliminary Study

ERIC Educational Resources Information Center

Saw, Kim Guan

2017-01-01

This article revisits the cognitive load theory to explore the use of worked examples to teach a selected topic in a higher level undergraduate physics course for distance learners at the School of Distance Education, Universiti Sains Malaysia. With a break of several years from receiving formal education and having only minimum science…

Meteoroid and Debris Impact Features Documented on the Long Duration Exposure Facility: A Preliminary Report

NASA Technical Reports Server (NTRS)

See, T. (Compiler); Allbrooks, M. (Compiler); Atkinson, D. (Compiler); Simon, C. (Compiler); Zolensky, M. (Compiler)

1990-01-01

The Long Duration Exposure Facility (LDEF) was host to several individual experiments designed to characterize aspects of the meteoroid and space-debris environment in low-Earth orbit. It was realized from the very start, however, that the most complete way to accomplish this goal was to exploit the meteoroid and debris record of the entire LDEF. The Meteoroid and Debris Special Investigation Group (M&D SIG) was organized to achieve this end. Two dominant goals of the M&D SIG are the documentation of the impact record of the entire LDEF, and the dissemination of this information to all interested workers. As a major step towards the accomplishment of these goals, we have prepared this publication describing the M&D SIG observations of impact features made during LDEF deintegration activities at KSC in the spring of 1990. It is hoped that this report will serve as a useful guide for spacecraft designers as well as for meteoroid and space-debris workers, and that it will spur further work on the LDEF impact-laden surfaces collected by the M&D SIG and now available for allocation to qualified investigators. An important aim is to present all data and descriptions of impact features in a form which, though terse, remains comprehensible to the wider community. There is a deliberate minimum of interpretations. Thus, this catalog is intended to serve as a guide to the impact features found on LDEF and is not intended to stand as a definitive interpretive work.

Calcium environment in silicate and aluminosilicate glasses probed by ⁴³Ca MQMAS NMR experiments and MD-GIPAW calculations.

PubMed

Gambuzzi, Elisa; Pedone, Alfonso; Menziani, Maria Cristina; Angeli, Frédéric; Florian, Pierre; Charpentier, Thibault

2015-01-01

⁴³Ca MQMAS NMR spectra of three silica-based glasses in which Ca²⁺ ions play different structural roles have been collected and processed in order to extract the underlying NMR parameter distributions. The NMR parameters have been interpreted with the help of molecular dynamics simulations and DFT-GIPAW calculations. This synergetic experimental-computational approach has allowed us to investigate the Ca environment, to estimate Ca coordination numbers from MD-derived models, and to push further the discussion about ⁴³Ca NMR sensitivity to the first and second coordination spheres: ⁴³Ca δiso and Ca-O distance can be successfully correlated as a function of Ca coordination number. Copyright © 2015 Elsevier Inc. All rights reserved.

Alternate Altitude Testing of Solid Cloth Parachute Systems

DTIC Science & Technology

1985-05-01

tso M 1 2W 0AMo - Asok -I80 pgCDSo2 b. Calculate BKR from Equations (A4-6) 2W pgV soDo c. Calculate the required weight and inflation distance at...Library 2 Thomas D. HoffmanI Annapolis, MD 21402 DRDAR-LC.,. Z Ray W. Kline Commanding Officer DRDAR-LCA-F U. S. Naval Air Development Dover, NJ 07801

Controlled circumferential renal sympathetic denervation with preservation of the renal arterial wall using intraluminal ultrasound: a next-generation approach for treating sympathetic overactivity.

PubMed

Sakakura, Kenichi; Roth, Austin; Ladich, Elena; Shen, Kai; Coleman, Leslie; Joner, Michael; Virmani, Renu

2015-02-01

The Paradise Ultrasound Renal Denervation System is a next-generation catheter-based device which was used to investigate whether the target ablation area can be controlled by changing ultrasound energy and duration to optimise nerve injury while preventing damage to the arterial wall. Five ultrasound doses were tested in a thermal gel model. Catheter-based ultrasound denervation was performed in 15 swine (29 renal arteries) to evaluate five different doses in vivo, and animals were euthanised at seven days for histopathologic assessment. In the gel model, the peak temperature was highest in the low power-long duration (LP-LD) dose, followed by the mid-low power-mid duration (MLP-MD) dose and the mid-high power-short duration (MHP-SD) dose, and lowest in the mid power-short duration (MP-SD) dose and the high power-ultra short duration (HP-USD) dose. In the animal study, total ablation area was significantly greater in the LP-LD group, followed by the MLP-MD group, and it was least in the HP-USD, MP-SD and MHP-SD groups (p=0.02). Maximum distance was significantly greater in the LP-LD group, followed by the MLP-MD group, the MHP-SD group, and the HP-USD group, and shortest in the MP-SD group (p=0.007). The short spare distance was not different among the five groups (p=0.38). Renal artery damage was minimal, while preserving significant nerve damage in all groups. The Paradise Ultrasound Renal Denervation System is a controllable system where total ablation area and depth of ablation can be optimised by changing ultrasound power and duration while sparing renal arterial tissue damage but allowing sufficient peri-arterial nerve damage.

Comparing two tetraalkylammonium ionic liquids. I. Liquid phase structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lima, Thamires A.; Paschoal, Vitor H.; Faria, Luiz F. O.

2016-06-14

X-ray scattering experiments at room temperature were performed for the ionic liquids n-butyl-trimethylammonium bis(trifluoromethanesulfonyl)imide, [N{sub 1114}][NTf{sub 2}], and methyl-tributylammonium bis(trifluoromethanesulfonyl)imide, [N{sub 1444}][NTf{sub 2}]. The peak in the diffraction data characteristic of charge ordering in [N{sub 1444}][NTf{sub 2}] is shifted to longer distances in comparison to [N{sub 1114}][NTf{sub 2}], but the peak characteristic of short-range correlations is shifted in [N{sub 1444}][NTf{sub 2}] to shorter distances. Molecular dynamics (MD) simulations were performed for these ionic liquids using force fields available from the literature, although with new sets of partial charges for [N{sub 1114}]{sup +} and [N{sub 1444}]{sup +} proposed in this work.more » The shifting of charge and adjacency peaks to opposite directions in these ionic liquids was found in the static structure factor, S(k), calculated by MD simulations. Despite differences in cation sizes, the MD simulations unravel that anions are allowed as close to [N{sub 1444}]{sup +} as to [N{sub 1114}]{sup +} because anions are located in between the angle formed by the butyl chains. The more asymmetric molecular structure of the [N{sub 1114}]{sup +} cation implies differences in partial structure factors calculated for atoms belonging to polar or non-polar parts of [N{sub 1114}][NTf{sub 2}], whereas polar and non-polar structure factors are essentially the same in [N{sub 1444}][NTf{sub 2}]. Results of this work shed light on controversies in the literature on the liquid structure of tetraalkylammonium based ionic liquids.« less

Non-Intrusive Impedance-Based Cable Tester

NASA Technical Reports Server (NTRS)

Medelius, Pedro J. (Inventor); Simpson, Howard J. (Inventor)

1999-01-01

A non-intrusive electrical cable tester determines the nature and location of a discontinuity in a cable through application of an oscillating signal to one end of the cable. The frequency of the oscillating signal is varied in increments until a minimum, close to zero voltage is measured at a signal injection point which is indicative of a minimum impedance at that point. The frequency of the test signal at which the minimum impedance occurs is then employed to determine the distance to the discontinuity by employing a formula which relates this distance to the signal frequency and the velocity factor of the cable. A numerically controlled oscillator is provided to generate the oscillating signal, and a microcontroller automatically controls operation of the cable tester to make the desired measurements and display the results. The device is contained in a portable housing which may be hand held to facilitate convenient use of the device in difficult to access locations.

Short Distance Standoff Raman Detection of Extra Virgin Olive Oil Adulterated with Canola and Grapeseed Oils.

PubMed

Farley, Carlton; Kassu, Aschalew; Bose, Nayana; Jackson-Davis, Armitra; Boateng, Judith; Ruffin, Paul; Sharma, Anup

2017-06-01

A short distance standoff Raman technique is demonstrated for detecting economically motivated adulteration (EMA) in extra virgin olive oil (EVOO). Using a portable Raman spectrometer operating with a 785 nm laser and a 2-in. refracting telescope, adulteration of olive oil with grapeseed oil and canola oil is detected between 1% and 100% at a minimum concentration of 2.5% from a distance of 15 cm and at a minimum concentration of 5% from a distance of 1 m. The technique involves correlating the intensity ratios of prominent Raman bands of edible oils at 1254, 1657, and 1441 cm -1 to the degree of adulteration. As a novel variation in the data analysis technique, integrated intensities over a spectral range of 100 cm -1 around the Raman line were used, making it possible to increase the sensitivity of the technique. The technique is demonstrated by detecting adulteration of EVOO with grapeseed and canola oils at 0-100%. Due to the potential of this technique for making measurements from a convenient distance, the short distance standoff Raman technique has the promise to be used for routine applications in food industry such as identifying food items and monitoring EMA at various checkpoints in the food supply chain and storage facilities.

The Advanced Glaucoma Intervention Study (AGIS): 14. Distinguishing progression of glaucoma from visual field fluctuations.

PubMed

Kim, Jonghyeon; Dally, Leonard G; Ederer, Fred; Gaasterland, Douglas E; VanVeldhuisen, Paul C; Blackwell, Beth; Sullivan, E Kenneth; Prum, Bruce; Shafranov, George; Beck, Allen; Spaeth, George L

2004-11-01

To determine the least worsening of a visual field (VF) and the least number of confirming tests needed to identify progression of glaucomatous VF defects. Cohort study of participants in a clinical trial. Seven hundred fifty-two eyes of 565 patients with advanced glaucoma. Visual field tests were quantified with the Advanced Glaucoma Intervention Study (AGIS) VF defect score and the Humphrey Field Analyzer mean deviation (MD). Follow-up was 8 to 13 years. Two measures based on the AGIS VF defect score: (1) sustained decrease of VF (SDVF), a worsening from baseline by 2 (alternatively, 3 or 4) or more units and sustained for 2 (alternatively, 3) consecutive 6-month visits and (2) after the occurrence of SDVF, the average percent of eyes with worsening by 2 (alternatively, 3 or 4) or more units from baseline. Two similar measures based on MD. Based on the original AGIS criteria for SDVF (a worsening of 4 units in the AGIS score sustained during 3 consecutive 6-month visits), 31% of eyes had an SDVF. The percent of eyes with a sustained event increases by approximately 10% when either the minimum number of units of field loss or the minimum number of 6-month visits during which the loss is sustained decreases by 1. During 3 years of follow-up after a sustained event, a worsening of at least 2 units was found in 72% of eyes that had a 2-visit sustained event. The same worsening was found in 84% of eyes that had a 3-visit sustained event. Through the next 10 years after a sustained event, based on worsening of 2, 3, or 4 units at 2 or 3 consecutive tests, the loss reoccurred, on average, in >/=75% of study eyes. Results for MD are similar. In patients with advanced glaucoma, a single confirmatory test 6 months after a VF worsening indicates with at least 72% probability a persistent defect when the worsening is defined by at least 2 units of AGIS score or by at least 2 decibels of MD. When the number of confirmatory tests is increased from 1 to 2, the percentage of eyes that show a persistent defect increases from 72% to 84%.

47 CFR 73.610 - Minimum distance separations between stations.

Code of Federal Regulations, 2010 CFR

2010-10-01

... they fail to comply with the requirements specified in paragraphs (b), (c) and (d) of this section... separation. (c) Minimum allotment and station adjacent channel separations applicable to all zones: (1... pairs of channels (see § 73.603(a)). (d) In addition to the requirements of paragraphs (a), (b) and (c...

A 10-A spectroscopic ruler applied to short polyprolines.

PubMed

Sahoo, Harekrushna; Roccatano, Danilo; Hennig, Andreas; Nau, Werner M

2007-08-08

Fluorescence resonance energy transfer (FRET) from the amino acid tryptophan (Trp) as donor and a 2,3-diazabicyclo[2.2.2]oct-2-ene-labeled asparagine (Dbo) as acceptor in peptides of the general structure Trp-(Pro)n-Dbo-NH2 (n = 1-6) was investigated by steady-state and time-resolved fluorescence, CD, and NMR spectroscopy as well as by molecular dynamics (MD) simulations (GROMOS96 force field). The Trp/Dbo FRET pair is characterized by a very short Förster radius (R0 ca. 9 A), which allowed distance determinations in such short peptides. Water and propylene glycol were investigated as solvents. The peptides were designed to show an early nucleation of the poly(Pro)II (PPII) secondary helix structure for n > or = 2, which was confirmed by their CD spectra. The shortest peptide (n = 1) adopts preferentially the trans conformation about the Trp-Pro bond, as confirmed by NMR spectra. The FRET efficiencies ranged 2-72% and were found to depend sensitively on the peptide length, i.e., the number of intervening proline residues. The analysis of the FRET data at different levels of theory (assuming either a fixed distance or distance distributions according to a wormlike chain or Gaussian model) afforded donor-acceptor distances between ca. 8 A (n = 1) and ca. 16 A (n = 6) in water, which were found to be similar or slightly higher in propylene glycol. The distances afforded by the Trp/Dbo FRET pair were found to be reasonable in comparison to literature data, expectations from the PPII helix structure, and the results from MD simulations. The persistence lengths for the longer peptides were found to lie at 30-70 A in water and 220 +/- 40 A in propylene glycol, suggesting a more rigid PPII helical structure in propylene glycol. A detailed comparison with literature data on FRET in polyprolines demonstrates that the donor-acceptor distances extracted by FRET are correlated with the Förster radii of the employed FRET pairs. This demonstrates the limitations of using FRET as a spectroscopic ruler for short polyprolines, which is presumably due to the breakdown of the point dipole approximation in Förster theory, when the size of the chromophores becomes comparable or larger than the distances under investigation.

Advances in Distance-Based Hole Cuts on Overset Grids

NASA Technical Reports Server (NTRS)

Chan, William M.; Pandya, Shishir A.

2015-01-01

An automatic and efficient method to determine appropriate hole cuts based on distances to the wall and donor stencil maps for overset grids is presented. A new robust procedure is developed to create a closed surface triangulation representation of each geometric component for accurate determination of the minimum hole. Hole boundaries are then displaced away from the tight grid-spacing regions near solid walls to allow grid overlap to occur away from the walls where cell sizes from neighboring grids are more comparable. The placement of hole boundaries is efficiently determined using a mid-distance rule and Cartesian maps of potential valid donor stencils with minimal user input. Application of this procedure typically results in a spatially-variable offset of the hole boundaries from the minimum hole with only a small number of orphan points remaining. Test cases on complex configurations are presented to demonstrate the new scheme.

Modeling the long-term evolution of space debris

DOEpatents

Nikolaev, Sergei; De Vries, Willem H.; Henderson, John R.; Horsley, Matthew A.; Jiang, Ming; Levatin, Joanne L.; Olivier, Scot S.; Pertica, Alexander J.; Phillion, Donald W.; Springer, Harry K.

2017-03-07

A space object modeling system that models the evolution of space debris is provided. The modeling system simulates interaction of space objects at simulation times throughout a simulation period. The modeling system includes a propagator that calculates the position of each object at each simulation time based on orbital parameters. The modeling system also includes a collision detector that, for each pair of objects at each simulation time, performs a collision analysis. When the distance between objects satisfies a conjunction criterion, the modeling system calculates a local minimum distance between the pair of objects based on a curve fitting to identify a time of closest approach at the simulation times and calculating the position of the objects at the identified time. When the local minimum distance satisfies a collision criterion, the modeling system models the debris created by the collision of the pair of objects.

An effective visualization technique for depth perception in augmented reality-based surgical navigation.

PubMed

Choi, Hyunseok; Cho, Byunghyun; Masamune, Ken; Hashizume, Makoto; Hong, Jaesung

2016-03-01

Depth perception is a major issue in augmented reality (AR)-based surgical navigation. We propose an AR and virtual reality (VR) switchable visualization system with distance information, and evaluate its performance in a surgical navigation set-up. To improve depth perception, seamless switching from AR to VR was implemented. In addition, the minimum distance between the tip of the surgical tool and the nearest organ was provided in real time. To evaluate the proposed techniques, five physicians and 20 non-medical volunteers participated in experiments. Targeting error, time taken, and numbers of collisions were measured in simulation experiments. There was a statistically significant difference between a simple AR technique and the proposed technique. We confirmed that depth perception in AR could be improved by the proposed seamless switching between AR and VR, and providing an indication of the minimum distance also facilitated the surgical tasks. Copyright © 2015 John Wiley & Sons, Ltd.

Influence of the geomembrane on time-lapse ERT measurements for leachate injection monitoring.

PubMed

Audebert, M; Clément, R; Grossin-Debattista, J; Günther, T; Touze-Foltz, N; Moreau, S

2014-04-01

Leachate recirculation is a key process in the operation of municipal waste landfills as bioreactors. To quantify the water content and to evaluate the leachate injection system, in situ methods are required to obtain spatially distributed information, usually electrical resistivity tomography (ERT). However, this method can present false variations in the observations due to several parameters. This study investigates the impact of the geomembrane on ERT measurements. Indeed, the geomembrane tends to be ignored in the inversion process in most previously conducted studies. The presence of the geomembrane can change the boundary conditions of the inversion models, which have classically infinite boundary conditions. Using a numerical modelling approach, the authors demonstrate that a minimum distance is required between the electrode line and the geomembrane to satisfy the good conditions of use of the classical inversion tools. This distance is a function of the electrode line length (i.e. of the unit electrode spacing) used, the array type and the orientation of the electrode line. Moreover, this study shows that if this criterion on the minimum distance is not satisfied, it is possible to significantly improve the inversion process by introducing the complex geometry and the geomembrane location into the inversion tools. These results are finally validated on a field data set gathered on a small municipal solid waste landfill cell where this minimum distance criterion cannot be satisfied. Copyright © 2014 Elsevier Ltd. All rights reserved.

Department of the Navy Explosives Safety Site Approval Process Improvement Initiative

DTIC Science & Technology

2010-07-01

All applicable existing land-use restrictions, such as explosives safety quantity distance (ESQD) arcs, Hazards of Electromagnetic Radiation to... Ordnance ( HERO ) zones, air field safety zones, and munitions response program sites are noted in the ESAR.  PWO will have in place a written...N547) Naval Ordnance Safety and Security Activity Farragut Hall, 3817 Strauss Ave, Suite 108 Indian Head, MD 20640-5151 (301) 744-6059

Sedna and the cloud of comets surrounding the solar system in Milgromian dynamics

NASA Astrophysics Data System (ADS)

Paučo, R.; Klačka, J.

2016-05-01

We reconsider the hypothesis of a vast cometary reservoir surrounding the solar system - the Oort cloud of comets - within the framework of Milgromian dynamics (MD or MOND). For this purpose we built a numerical model of the cloud, assuming the theory of modified gravity, QUMOND. In modified gravity versions of MD, the internal dynamics of a system is influenced by the external gravitational field in which the system is embedded, even when this external field is constant and uniform, a phenomenon dubbed the external field effect (EFE). Adopting the popular pair ν(x) = [1-exp(-x1 / 2)] -1 for the MD interpolating function and a0 = 1.2 × 10-10 m s-2 for the MD acceleration scale, we found that the observationally inferred Milgromian cloud of comets is much more radially compact than its Newtonian counterpart. The comets of the Milgromian cloud stay away from the zone where the Galactic tide can torque their orbits significantly. However, this does not need to be an obstacle for the injection of the comets into the inner solar system as the EFE can induce significant change in perihelion distance during one revolution of a comet around the Sun. Adopting constraints on different interpolating function families and a revised value of a0 (provided recently by the Cassini spacecraft), the aforementioned qualitative results no longer hold, and, in conclusion, the Milgromian cloud is very similar to the Newtonian in its overall size, binding energies of comets and hence the operation of the Jupiter-Saturn barrier. However, EFE torquing of perihelia still play a significant role in the inner parts of the cloud. Consequently Sedna-like orbits and orbits of large semi-major axis Centaurs are easily comprehensible in MD. In MD, they both belong to the same population, just in different modes of their evolution.

Rational Design of Cyclic Antimicrobial Peptides Based on BPC194 and BPC198.

PubMed

Cirac, Anna D; Torné, Maria; Badosa, Esther; Montesinos, Emilio; Salvador, Pedro; Feliu, Lidia; Planas, Marta

2017-06-24

A strategy for the design of antimicrobial cyclic peptides derived from the lead compounds c(KKLKKFKKLQ) ( BPC194 ) and c(KLKKKFKKLQ) ( BPC198 ) is reported. First, the secondary β-structure of BPC194 and BPC198 was analyzed by carrying out molecular dynamics (MD) simulations. Then, based on the sequence pattern and the β-structure of BPC194 or BPC198 , fifteen analogues were designed and synthesized on solid-phase. The best peptides ( BPC490 , BPC918, and BPC924 ) showed minimum inhibitory concentration (MIC) values <6.2 μM against Pseudomonas syringae pv. syringae and Xanthomonas axonopodis pv. vesicatoria , and an MIC value of 12.5 to 25 μM against Erwinia amylovora , being as active as BPC194 and BPC198 . Interestingly, these three analogues followed the structural pattern defined from the MD simulations of the parent peptides. Thus, BPC490 maintained the parallel alignment of the hydrophilic pairs K¹-K⁸, K²-K⁷, and K⁴-K⁵, whereas BPC918 and BPC924 included the two hydrophilic interactions K³-Q 10 and K⁵-K⁸. In short, MD simulations have proved to be very useful for ascertaining the structural features of cyclic peptides that are crucial for their biological activity. Such approaches could be further employed for the development of new antibacterial cyclic peptides.

27 CFR 555.218 - Table of distances for storage of explosive materials.

Code of Federal Regulations, 2010 CFR

2010-04-01

... with traffic volume of more than 3,000 vehicles/day Barricaded Unbarricaded Separation of magazines... explosive materials are defined in § 555.11. (2) When two or more storage magazines are located on the same property, each magazine must comply with the minimum distances specified from inhabited buildings, railways...

Ant colony optimization for solving university facility layout problem

NASA Astrophysics Data System (ADS)

Mohd Jani, Nurul Hafiza; Mohd Radzi, Nor Haizan; Ngadiman, Mohd Salihin

2013-04-01

Quadratic Assignment Problems (QAP) is classified as the NP hard problem. It has been used to model a lot of problem in several areas such as operational research, combinatorial data analysis and also parallel and distributed computing, optimization problem such as graph portioning and Travel Salesman Problem (TSP). In the literature, researcher use exact algorithm, heuristics algorithm and metaheuristic approaches to solve QAP problem. QAP is largely applied in facility layout problem (FLP). In this paper we used QAP to model university facility layout problem. There are 8 facilities that need to be assigned to 8 locations. Hence we have modeled a QAP problem with n ≤ 10 and developed an Ant Colony Optimization (ACO) algorithm to solve the university facility layout problem. The objective is to assign n facilities to n locations such that the minimum product of flows and distances is obtained. Flow is the movement from one to another facility, whereas distance is the distance between one locations of a facility to other facilities locations. The objective of the QAP is to obtain minimum total walking (flow) of lecturers from one destination to another (distance).

14 CFR 91.177 - Minimum altitudes for IFR operations.

Code of Federal Regulations, 2010 CFR

2010-01-01

..., an altitude of 2,000 feet above the highest obstacle within a horizontal distance of 4 nautical miles from the course to be flown; or (ii) In any other case, an altitude of 1,000 feet above the highest... 14 Aeronautics and Space 2 2010-01-01 2010-01-01 false Minimum altitudes for IFR operations. 91...

Mapping by sequencing in cotton (Gossypium hirsutum) line MD52ne identified candidate genes for fiber strength and its related quality attributes.

PubMed

Islam, Md S; Zeng, Linghe; Thyssen, Gregory N; Delhom, Christopher D; Kim, Hee Jin; Li, Ping; Fang, David D

2016-06-01

Three QTL regions controlling three fiber quality traits were validated and further fine-mapped with 27 new single nucleotide polymorphism (SNP) markers. Transcriptome analysis suggests that receptor-like kinases found within the validated QTLs are potential candidate genes responsible for superior fiber strength in cotton line MD52ne. Fiber strength, length, maturity and fineness determine the market value of cotton fibers and the quality of spun yarn. Cotton fiber strength has been recognized as a critical quality attribute in the modern textile industry. Fine mapping along with quantitative trait loci (QTL) validation and candidate gene prediction can uncover the genetic and molecular basis of fiber quality traits. Four previously-identified QTLs (qFBS-c3, qSFI-c14, qUHML-c14 and qUHML-c24) related to fiber bundle strength, short fiber index and fiber length, respectively, were validated using an F3 population that originated from a cross of MD90ne × MD52ne. A group of 27 new SNP markers generated from mapping-by-sequencing (MBS) were placed in QTL regions to improve and validate earlier maps. Our refined QTL regions spanned 4.4, 1.8 and 3.7 Mb of physical distance in the Gossypium raimondii reference genome. We performed RNA sequencing (RNA-seq) of 15 and 20 days post-anthesis fiber cells from MD52ne and MD90ne and aligned reads to the G. raimondii genome. The QTL regions contained 21 significantly differentially expressed genes (DEGs) between the two near-isogenic parental lines. SNPs that result in non-synonymous substitutions to amino acid sequences of annotated genes were identified within these DEGs, and mapped. Taken together, transcriptome and amino acid mutation analysis indicate that receptor-like kinase pathway genes are likely candidates for superior fiber strength and length in MD52ne. MBS along with RNA-seq demonstrated a powerful strategy to elucidate candidate genes for the QTLs that control complex traits in a complex genome like tetraploid upland cotton.

What Is the Optimal Minimum Penetration Depth for "All-Inside" Meniscal Repairs?

PubMed

McCulloch, Patrick C; Jones, Hugh L; Lue, Jeffrey; Parekh, Jesal N; Noble, Philip C

2016-08-01

To identify desired minimum depth setting for safe, effective placement of the all-inside meniscal suture anchors. Using 16 cadaveric knees and standard arthroscopic techniques, 3-dimensional surfaces of the meniscocapsular junction and posterior capsule were digitized. Using standard anteromedial and anterolateral portals, the distance from the meniscocapsular junction to the posterior capsule outer wall was measured for 3 locations along the posterior half of medial and lateral menisci. Multiple all-inside meniscal repairs were performed on 7 knees to determine an alternate measure of capsular thickness (X2) and compared with the digitized results. In the digitized group, the distance (X1) from the capsular junction to the posterior capsular wall was averaged in both menisci for 3 regions using anteromedial and anterolateral portals. Mean distances of 6.4 to 8.8 mm were found for the lateral meniscus and 6.5 to 9.1 mm for the medial meniscus. The actual penetration depth was determined in the repair group and labeled X2. It showed a similar pattern to the variation seen in X1 by region, although it exceeded predicted distances an average 1.7 mm in the medial and 1.5 mm in the lateral meniscus owing to visible deformation of the capsule as it pierced. Capsular thickness during arthroscopic repair measures approximately 6 to 9 mm (X1), with 1.5 to 2 mm additional depth needed to ensure penetration rather than bulging of the posterior capsule (X2), resulting in 8 to 10 mm minimum penetration depth range. Surgeons can add desired distance away from the meniscocapsular junction (L) at device implantation, finding optimal minimal setting for penetration depth (X2 + L), which for most repairable tears may be as short as 8 mm and not likely to be greater than 16 mm. Minimum depth setting for optimal placement of all-inside meniscal suture anchors when performing all-inside repair of the medial or lateral meniscus reduces risk of harming adjacent structures secondary to overpenetration and underpenetration of the posterior capsule. Copyright © 2016 Arthroscopy Association of North America. Published by Elsevier Inc. All rights reserved.

Spatial analyses for nonoverlapping objects with size variations and their application to coral communities.

PubMed

Muko, Soyoka; Shimatani, Ichiro K; Nozawa, Yoko

2014-07-01

Spatial distributions of individuals are conventionally analysed by representing objects as dimensionless points, in which spatial statistics are based on centre-to-centre distances. However, if organisms expand without overlapping and show size variations, such as is the case for encrusting corals, interobject spacing is crucial for spatial associations where interactions occur. We introduced new pairwise statistics using minimum distances between objects and demonstrated their utility when examining encrusting coral community data. We also calculated the conventional point process statistics and the grid-based statistics to clarify the advantages and limitations of each spatial statistical method. For simplicity, coral colonies were approximated by disks in these demonstrations. Focusing on short-distance effects, the use of minimum distances revealed that almost all coral genera were aggregated at a scale of 1-25 cm. However, when fragmented colonies (ramets) were treated as a genet, a genet-level analysis indicated weak or no aggregation, suggesting that most corals were randomly distributed and that fragmentation was the primary cause of colony aggregations. In contrast, point process statistics showed larger aggregation scales, presumably because centre-to-centre distances included both intercolony spacing and colony sizes (radius). The grid-based statistics were able to quantify the patch (aggregation) scale of colonies, but the scale was strongly affected by the colony size. Our approach quantitatively showed repulsive effects between an aggressive genus and a competitively weak genus, while the grid-based statistics (covariance function) also showed repulsion although the spatial scale indicated from the statistics was not directly interpretable in terms of ecological meaning. The use of minimum distances together with previously proposed spatial statistics helped us to extend our understanding of the spatial patterns of nonoverlapping objects that vary in size and the associated specific scales. © 2013 The Authors. Journal of Animal Ecology © 2013 British Ecological Society.

[Minimum Standards for the Spatial Accessibility of Primary Care: A Systematic Review].

PubMed

Voigtländer, S; Deiters, T

2015-12-01

Regional disparities of access to primary care are substantial in Germany, especially in terms of spatial accessibility. However, there is no legally or generally binding minimum standard for the spatial accessibility effort that is still acceptable. Our objective is to analyse existing minimum standards, the methods used as well as their empirical basis. A systematic literature review was undertaken of publications regarding minimum standards for the spatial accessibility of primary care based on a title word and keyword search using PubMed, SSCI/Web of Science, EMBASE and Cochrane Library. 8 minimum standards from the USA, Germany and Austria could be identified. All of them specify the acceptable spatial accessibility effort in terms of travel time; almost half include also distance(s). The travel time maximum, which is acceptable, is 30 min and it tends to be lower in urban areas. Primary care is, according to the identified minimum standards, part of the local area (Nahbereich) of so-called central places (Zentrale Orte) providing basic goods and services. The consideration of means of transport, e. g. public transport, is heterogeneous. The standards are based on empirical studies, consultation with service providers, practical experiences, and regional planning/central place theory as well as on legal or political regulations. The identified minimum standards provide important insights into the effort that is still acceptable regarding spatial accessibility, i. e. travel time, distance and means of transport. It seems reasonable to complement the current planning system for outpatient care, which is based on provider-to-population ratios, by a gravity-model method to identify places as well as populations with insufficient spatial accessibility. Due to a lack of a common minimum standard we propose - subject to further discussion - to begin with a threshold based on the spatial accessibility limit of the local area, i. e. 30 min to the next primary care provider for at least 90% of the regional population. The exceeding of the threshold would necessitate a discussion of a health care deficit and in line with this a potential need for intervention, e. g. in terms of alternative forms of health care provision. © Georg Thieme Verlag KG Stuttgart · New York.

Prediction and Stability of Mathematics Skill and Difficulty

PubMed Central

Martin, Rebecca B.; Cirino, Paul T.; Barnes, Marcia A.; Ewing-Cobbs, Linda; Fuchs, Lynn S.; Stuebing, Karla K.; Fletcher, Jack M.

2016-01-01

The present study evaluated the stability of math learning difficulties over a 2-year period and investigated several factors that might influence this stability (categorical vs. continuous change, liberal vs. conservative cut point, broad vs. specific math assessment); the prediction of math performance over time and by performance level was also evaluated. Participants were 144 students initially identified as having a math difficulty (MD) or no learning difficulty according to low achievement criteria in the spring of Grade 3 or Grade 4. Students were reassessed 2 years later. For both measure types, a similar proportion of students changed whether assessed categorically or continuously. However, categorical change was heavily dependent on distance from the cut point and so more common for MD, who started closer to the cut point; reliable change index change was more similar across groups. There were few differences with regard to severity level of MD on continuous metrics or in terms of prediction. Final math performance on a broad computation measure was predicted by behavioral inattention and working memory while considering initial performance; for a specific fluency measure, working memory was not uniquely related, and behavioral inattention more variably related to final performance, again while considering initial performance. PMID:22392890

Development of a New Method for Platelet Function Test and Its Shearing Condition in Microfludic System

NASA Astrophysics Data System (ADS)

Lee, Hoyoon; Kim, Gyehyu; Choi, Seawhan; Shin, Sehyun; Korea University Department of Mechanical Engineering Team

2015-11-01

Platelet is a crucial blood cell on hemostasis. As platelet exposed to high shear stress, it can be activated showing morphological and functional changes to stop bleeding. When platelet is abnormal, there is high risk of cardiovascular diseases. Thus, quick and precise assay for platelet function is important in clinical treatment. In this study, we design a microfluidic system, which can test platelet function exposed with the stimulation of shear and agonists. The microfluidic system consists of three parts: 1) a shear mechanism with rotating stirrer; 2) multiple microchannels to flow samples and to stop; 3) camera-interfaced migration distance(MD) analyzing system. When sheared blood is driven by pressure through the microchannel, shear-activated platelets adhere to a collagen-coated surface, causing blood flow to significantly slow and eventually stop. As the micro-stirrer speed increases, MD decreases exponentially at first, but it increases beyond a critical rpm after all. These results are coincident with data measured by FACS flowcytometry. These results imply that the present system could quantitatively measure the degree of activation, aggregation and adhesion of platelets and that blood MD is potent index for measuring the shear-dependence of platelet function.

Hamiltonian replica exchange combined with elastic network analysis to enhance global domain motions in atomistic molecular dynamics simulations.

PubMed

Ostermeir, Katja; Zacharias, Martin

2014-12-01

Coarse-grained elastic network models (ENM) of proteins offer a low-resolution representation of protein dynamics and directions of global mobility. A Hamiltonian-replica exchange molecular dynamics (H-REMD) approach has been developed that combines information extracted from an ENM analysis with atomistic explicit solvent MD simulations. Based on a set of centers representing rigid segments (centroids) of a protein, a distance-dependent biasing potential is constructed by means of an ENM analysis to promote and guide centroid/domain rearrangements. The biasing potentials are added with different magnitude to the force field description of the MD simulation along the replicas with one reference replica under the control of the original force field. The magnitude and the form of the biasing potentials are adapted during the simulation based on the average sampled conformation to reach a near constant biasing in each replica after equilibration. This allows for canonical sampling of conformational states in each replica. The application of the methodology to a two-domain segment of the glycoprotein 130 and to the protein cyanovirin-N indicates significantly enhanced global domain motions and improved conformational sampling compared with conventional MD simulations. © 2014 Wiley Periodicals, Inc.

Prediction and stability of mathematics skill and difficulty.

PubMed

Martin, Rebecca B; Cirino, Paul T; Barnes, Marcia A; Ewing-Cobbs, Linda; Fuchs, Lynn S; Stuebing, Karla K; Fletcher, Jack M

2013-01-01

The present study evaluated the stability of math learning difficulties over a 2-year period and investigated several factors that might influence this stability (categorical vs. continuous change, liberal vs. conservative cut point, broad vs. specific math assessment); the prediction of math performance over time and by performance level was also evaluated. Participants were 144 students initially identified as having a math difficulty (MD) or no learning difficulty according to low achievement criteria in the spring of Grade 3 or Grade 4. Students were reassessed 2 years later. For both measure types, a similar proportion of students changed whether assessed categorically or continuously. However, categorical change was heavily dependent on distance from the cut point and so more common for MD, who started closer to the cut point; reliable change index change was more similar across groups. There were few differences with regard to severity level of MD on continuous metrics or in terms of prediction. Final math performance on a broad computation measure was predicted by behavioral inattention and working memory while considering initial performance; for a specific fluency measure, working memory was not uniquely related, and behavioral inattention more variably related to final performance, again while considering initial performance.

First DNA Barcode Reference Library for the Identification of South American Freshwater Fish from the Lower Paraná River

PubMed Central

Brancolini, Florencia; del Pazo, Felipe; Posner, Victoria Maria; Grimberg, Alexis; Arranz, Silvia Eda

2016-01-01

Valid fish species identification is essential for biodiversity conservation and fisheries management. Here, we provide a sequence reference library based on mitochondrial cytochrome c oxidase subunit I for a valid identification of 79 freshwater fish species from the Lower Paraná River. Neighbour-joining analysis based on K2P genetic distances formed non-overlapping clusters for almost all species with a ≥99% bootstrap support each. Identification was successful for 97.8% of species as the minimum genetic distance to the nearest neighbour exceeded the maximum intraspecific distance in all these cases. A barcoding gap of 2.5% was apparent for the whole data set with the exception of four cases. Within-species distances ranged from 0.00% to 7.59%, while interspecific distances varied between 4.06% and 19.98%, without considering Odontesthes species with a minimum genetic distance of 0%. Sequence library validation was performed by applying BOLDs BIN analysis tool, Poisson Tree Processes model and Automatic Barcode Gap Discovery, along with a reliable taxonomic assignment by experts. Exhaustive revision of vouchers was performed when a conflicting assignment was detected after sequence analysis and BIN discordance evaluation. Thus, the sequence library presented here can be confidently used as a benchmark for identification of half of the fish species recorded for the Lower Paraná River. PMID:27442116

Classification and recognition of dynamical models: the role of phase, independent components, kernels and optimal transport.

PubMed

Bissacco, Alessandro; Chiuso, Alessandro; Soatto, Stefano

2007-11-01

We address the problem of performing decision tasks, and in particular classification and recognition, in the space of dynamical models in order to compare time series of data. Motivated by the application of recognition of human motion in image sequences, we consider a class of models that include linear dynamics, both stable and marginally stable (periodic), both minimum and non-minimum phase, driven by non-Gaussian processes. This requires extending existing learning and system identification algorithms to handle periodic modes and nonminimum phase behavior, while taking into account higher-order statistics of the data. Once a model is identified, we define a kernel-based cord distance between models that includes their dynamics, their initial conditions as well as input distribution. This is made possible by a novel kernel defined between two arbitrary (non-Gaussian) distributions, which is computed by efficiently solving an optimal transport problem. We validate our choice of models, inference algorithm, and distance on the tasks of human motion synthesis (sample paths of the learned models), and recognition (nearest-neighbor classification in the computed distance). However, our work can be applied more broadly where one needs to compare historical data while taking into account periodic trends, non-minimum phase behavior, and non-Gaussian input distributions.

Relation between inflammables and ignition sources in aircraft environments

NASA Technical Reports Server (NTRS)

Scull, Wilfred E

1951-01-01

A literature survey was conducted to determine the relation between aircraft ignition sources and inflammables. Available literature applicable to the problem of aircraft fire hazards is analyzed and discussed. Data pertaining to the effect of many variables on ignition temperatures, minimum ignition pressures, minimum spark-ignition energies of inflammables, quenching distances of electrode configurations, and size of openings through which flame will not propagate are presented and discussed. Ignition temperatures and limits of inflammability of gasoline in air in different test environments, and the minimum ignition pressures and minimum size of opening for flame propagation in gasoline-air mixtures are included; inerting of gasoline-air mixtures is discussed.

Space availability in confined sheep during pregnancy, effects in movement patterns and use of space.

PubMed

Averós, Xavier; Lorea, Areta; Beltrán de Heredia, Ignacia; Arranz, Josune; Ruiz, Roberto; Estevez, Inma

2014-01-01

Space availability is essential to grant the welfare of animals. To determine the effect of space availability on movement and space use in pregnant ewes (Ovis aries), 54 individuals were studied during the last 11 weeks of gestation. Three treatments were tested (1, 2, and 3 m2/ewe; 6 ewes/group). Ewes' positions were collected for 15 minutes using continuous scan samplings two days/week. Total and net distance, net/total distance ratio, maximum and minimum step length, movement activity, angular dispersion, nearest, furthest and mean neighbour distance, peripheral location ratio, and corrected peripheral location ratio were calculated. Restriction in space availability resulted in smaller total travelled distance, net to total distance ratio, maximum step length, and angular dispersion but higher movement activity at 1 m2/ewe as compared to 2 and 3 m2/ewe (P<0.01). On the other hand, nearest and furthest neighbour distances increased from 1 to 3 m2/ewe (P<0.001). Largest total distance, maximum and minimum step length, and movement activity, as well as lowest net/total distance ratio and angular dispersion were observed during the first weeks (P<0.05) while inter-individual distances increased through gestation. Results indicate that movement patterns and space use in ewes were clearly restricted by limitations of space availability to 1 m2/ewe. This reflected in shorter, more sinuous trajectories composed of shorter steps, lower inter-individual distances and higher movement activity potentially linked with higher restlessness levels. On the contrary, differences between 2 and 3 m2/ewe, for most variables indicate that increasing space availability from 2 to 3 m2/ewe would appear to have limited benefits, reflected mostly in a further increment in the inter-individual distances among group members. No major variations in spatial requirements were detected through gestation, except for slight increments in inter-individual distances and an initial adaptation period, with ewes being restless and highly motivated to explore their new environment.

A Classroom Note on: The Average Distance in an Ellipse

ERIC Educational Resources Information Center

Gordon, Sheldon P.

2011-01-01

This article presents an applied calculus exercise that can be easily shared with students. One of Kepler's greatest discoveries was the fact that the planets move in elliptic orbits with the sun at one focus. Astronomers characterize the orbits of particular planets by their minimum and maximum distances to the sun, known respectively as the…

Ligand Selectivity Mechanism and Conformational Changes in Guanine Riboswitch by Molecular Dynamics Simulations and Free Energy Calculations.

PubMed

Hu, Guodong; Ma, Aijing; Wang, Jihua

2017-04-24

Riboswitches regulate gene expression through direct and specific interactions with small metabolite molecules. Binding of a ligand to its RNA target is high selectivity and affinity and induces conformational changes of the RNA's secondary and tertiary structure. The structural difference of two purine riboswitches aptamers is caused by only one single mutation, where cytosine 74 in the guanine riboswitch is corresponding to a uracil 74 in adenine riboswitch. Here we employed molecular dynamics (MD) simulation, molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) and thermodynamic integration computational methodologies to evaluate the energetic and conformational changes of ligands binding to purine riboswitches. The snapshots used in MM-PBSA calculation were extracted from ten 50 ns MD simulation trajectories for each complex. These free energy results are in consistent with the experimental data and rationalize the selectivity of the riboswitches for different ligands. In particular, it is found that the loss in binding free energy upon mutation is mainly electrostatic in guanine (GUA) and riboswitch complex. Furthermore, new hydrogen bonds are found in mutated complexes. To reveal the conformational properties of guanine riboswitch, we performed a total of 6 μs MD simulations in both the presence and the absence of the ligand GUA. The MD simulations suggest that the conformation of guanine riboswitch depends on the distance of two groups in the binding pocket of ligand. The conformation is in a close conformation when U51-A52 is close to C74-U75.

Oral potassium supplementation for management of essential hypertension: A meta-analysis of randomized controlled trials

PubMed Central

Zeraati, Fatemeh; Soltanian, Ali Reza; Sheikh, Vida; Hooshmand, Elham; Maleki, Akram

2017-01-01

Importance Increased dietary potassium intake is thought to be associated with low blood pressure (BP). Whether potassium supplementation may be used as an antihypertensive agent is a question that should be answered. Objective To assess the effect of oral potassium supplementation on blood pressure in patients with primary hypertension. Search methods We searched Medline, Web of Science, Scopus, Cochrane Central Register of Controlled Trials until October 2016. We also screened reference lists of articles and previous reviews. We applied no language restrictions. Selection criteria We included randomized placebo-controlled clinical trials addressing the effect of potassium supplementation on primary hypertension for a minimum of 4 weeks. Data collection and analysis We extracted data on systolic and diastolic BP (SBP and DBP) at the final follow-up. We explored the heterogeneity across studies using Cochran's test and I2 statistic and assessed the probability of publication bias using Begg's and Egger's tests. We reported the mean difference (MD) of SBP and DBP in a random-effects model. Results We found a total of 9059 articles and included 23 trials with 1213 participants. Compared to placebo, potassium supplementation resulted in modest but significant reductions in both SBP (MD -4.25 mmHg; 95% CI: -5.96 to -2.53; I2 = 41%) and DBP (MD -2.53 mmHg; 95% CI: -4.05 to -1.02; I2 = 65%). According to the change-score analysis, based on 8 out of 23 trials, compared to baseline, the mean changes in SBP (MD -8.89 mmHg; 95% CI: -13.67 to -4.11) and DBP (MD -6.42 mmHg; 95% CI: -10.99 to -1.84) was significantly higher in the intervention group than the control group. Conclusions Our findings indicated that potassium supplementation is a safe medication with no important adverse effects that has a modest but significant impact BP and may be recommended as an adjuvant antihypertensive agent for patients with essential hypertension. PMID:28419159

Skin Dose Assessment Methodology for Military Personnel at McMurdo Station, Antarctica (1962-1979)

DTIC Science & Technology

2014-06-01

made at distances of 3-6 inches (Rathbun et al., 1984). And surveys done during general decontamination work at the Chernobyl site resulted in ratios...Regulatory Commission, Rockville, MD. May 20. WHO (World Health Organization), 2005. Health Effects of the Chernobyl Accident and Special Health Care...Programmes, Report of the UN Chernobyl Forum Expert Group “Health” (EGH), World Health Organization, Geneva. August 31. 18 This page intentionally

GENESIS 1.1: A hybrid-parallel molecular dynamics simulator with enhanced sampling algorithms on multiple computational platforms.

PubMed

Kobayashi, Chigusa; Jung, Jaewoon; Matsunaga, Yasuhiro; Mori, Takaharu; Ando, Tadashi; Tamura, Koichi; Kamiya, Motoshi; Sugita, Yuji

2017-09-30

GENeralized-Ensemble SImulation System (GENESIS) is a software package for molecular dynamics (MD) simulation of biological systems. It is designed to extend limitations in system size and accessible time scale by adopting highly parallelized schemes and enhanced conformational sampling algorithms. In this new version, GENESIS 1.1, new functions and advanced algorithms have been added. The all-atom and coarse-grained potential energy functions used in AMBER and GROMACS packages now become available in addition to CHARMM energy functions. The performance of MD simulations has been greatly improved by further optimization, multiple time-step integration, and hybrid (CPU + GPU) computing. The string method and replica-exchange umbrella sampling with flexible collective variable choice are used for finding the minimum free-energy pathway and obtaining free-energy profiles for conformational changes of a macromolecule. These new features increase the usefulness and power of GENESIS for modeling and simulation in biological research. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Variability of the Cyclin-Dependent Kinase 2 Flexibility Without Significant Change in the Initial Conformation of the Protein or Its Environment; a Computational Study.

PubMed

Taghizadeh, Mohammad; Goliaei, Bahram; Madadkar-Sobhani, Armin

2016-06-01

Protein flexibility, which has been referred as a dynamic behavior has various roles in proteins' functions. Furthermore, for some developed tools in bioinformatics, such as protein-protein docking software, considering the protein flexibility, causes a higher degree of accuracy. Through undertaking the present work, we have accomplished the quantification plus analysis of the variations in the human Cyclin Dependent Kinase 2 (hCDK2) protein flexibility without affecting a significant change in its initial environment or the protein per se. The main goal of the present research was to calculate variations in the flexibility for each residue of the hCDK2, analysis of their flexibility variations through clustering, and to investigate the functional aspects of the residues with high flexibility variations. Using Gromacs package (version 4.5.4), three independent molecular dynamics (MD) simulations of the hCDK2 protein (PDB ID: 1HCL) was accomplished with no significant changes in their initial environments, structures, or conformations, followed by Root Mean Square Fluctuations (RMSF) calculation of these MD trajectories. The amount of variations in these three curves of RMSF was calculated using two formulas. More than 50% of the variation in the flexibility (the distance between the maximum and the minimum amount of the RMSF) was found at the region of Val-154. As well, there are other major flexibility fluctuations in other residues. These residues were mostly positioned in the vicinity of the functional residues. The subsequent works were done, as followed by clustering all hCDK2 residues into four groups considering the amount of their variability with respect to flexibility and their position in the RMSF curves. This work has introduced a new class of flexibility aspect of the proteins' residues. It could also help designing and engineering proteins, with introducing a new dynamic aspect of hCDK2, and accordingly, for the other similar globular proteins. In addition, it could provide a better computational calculation of the protein flexibility, which is, especially important in the comparative studies of the proteins' flexibility.

Variability of the Cyclin-Dependent Kinase 2 Flexibility Without Significant Change in the Initial Conformation of the Protein or Its Environment; a Computational Study

PubMed Central

Taghizadeh, Mohammad; Goliaei, Bahram; Madadkar-Sobhani, Armin

2016-01-01

Background Protein flexibility, which has been referred as a dynamic behavior has various roles in proteins’ functions. Furthermore, for some developed tools in bioinformatics, such as protein-protein docking software, considering the protein flexibility, causes a higher degree of accuracy. Through undertaking the present work, we have accomplished the quantification plus analysis of the variations in the human Cyclin Dependent Kinase 2 (hCDK2) protein flexibility without affecting a significant change in its initial environment or the protein per se. Objectives The main goal of the present research was to calculate variations in the flexibility for each residue of the hCDK2, analysis of their flexibility variations through clustering, and to investigate the functional aspects of the residues with high flexibility variations. Materials and Methods Using Gromacs package (version 4.5.4), three independent molecular dynamics (MD) simulations of the hCDK2 protein (PDB ID: 1HCL) was accomplished with no significant changes in their initial environments, structures, or conformations, followed by Root Mean Square Fluctuations (RMSF) calculation of these MD trajectories. The amount of variations in these three curves of RMSF was calculated using two formulas. Results More than 50% of the variation in the flexibility (the distance between the maximum and the minimum amount of the RMSF) was found at the region of Val-154. As well, there are other major flexibility fluctuations in other residues. These residues were mostly positioned in the vicinity of the functional residues. The subsequent works were done, as followed by clustering all hCDK2 residues into four groups considering the amount of their variability with respect to flexibility and their position in the RMSF curves. Conclusions This work has introduced a new class of flexibility aspect of the proteins’ residues. It could also help designing and engineering proteins, with introducing a new dynamic aspect of hCDK2, and accordingly, for the other similar globular proteins. In addition, it could provide a better computational calculation of the protein flexibility, which is, especially important in the comparative studies of the proteins’ flexibility. PMID:28959320

Phylogenetic Reconstruction and DNA Barcoding for Closely Related Pine Moth Species (Dendrolimus) in China with Multiple Gene Markers

PubMed Central

Dai, Qing-Yan; Gao, Qiang; Wu, Chun-Sheng; Chesters, Douglas; Zhu, Chao-Dong; Zhang, Ai-Bing

2012-01-01

Unlike distinct species, closely related species offer a great challenge for phylogeny reconstruction and species identification with DNA barcoding due to their often overlapping genetic variation. We tested a sibling species group of pine moth pests in China with a standard cytochrome c oxidase subunit I (COI) gene and two alternative internal transcribed spacer (ITS) genes (ITS1 and ITS2). Five different phylogenetic/DNA barcoding analysis methods (Maximum likelihood (ML)/Neighbor-joining (NJ), “best close match” (BCM), Minimum distance (MD), and BP-based method (BP)), representing commonly used methodology (tree-based and non-tree based) in the field, were applied to both single-gene and multiple-gene analyses. Our results demonstrated clear reciprocal species monophyly for three relatively distant related species, Dendrolimus superans, D. houi, D. kikuchii, as recovered by both single and multiple genes while the phylogenetic relationship of three closely related species, D. punctatus, D. tabulaeformis, D. spectabilis, could not be resolved with the traditional tree-building methods. Additionally, we find the standard COI barcode outperforms two nuclear ITS genes, whatever the methods used. On average, the COI barcode achieved a success rate of 94.10–97.40%, while ITS1 and ITS2 obtained a success rate of 64.70–81.60%, indicating ITS genes are less suitable for species identification in this case. We propose the use of an overall success rate of species identification that takes both sequencing success and assignation success into account, since species identification success rates with multiple-gene barcoding system were generally overestimated, especially by tree-based methods, where only successfully sequenced DNA sequences were used to construct a phylogenetic tree. Non-tree based methods, such as MD, BCM, and BP approaches, presented advantages over tree-based methods by reporting the overall success rates with statistical significance. In addition, our results indicate that the most closely related species D. punctatus, D. tabulaeformis, and D. spectabilis, may be still in the process of incomplete lineage sorting, with occasional hybridizations occurring among them. PMID:22509245

Correlation range in a supercooled liquid via Green-Kubo expression for viscosity, local atomic stresses, and MD simulations

NASA Astrophysics Data System (ADS)

Levashov, Valentin A.; Egami, Takeshi; Morris, James R.

2009-03-01

We present a new approach to the issue of correlation range in supercooled liquids based on Green-Kubo expression for viscosity. The integrand of this expression is the average stress-stress autocorrelation function. This correlation function could be rewritten in terms of correlations among local atomic stresses at different times and distances. The features of the autocorrelation function decay with time depend on temperature and correlation range. Through this approach we can study the development of spatial correlation with time, thus directly addressing the question of dynamic heterogeneity. We performed MD simulations on a single component system of particles interacting through short range pair potential. Our results indicate that even above the crossover temperature correlations extend well beyond the nearest neighbors. Surprisingly we found that the system size effects exist even on relatively large systems. We also address the role of diffusion in decay of stress-stress correlation function.

Discrimination of selected species of pathogenic bacteria using near-infrared Raman spectroscopy and principal components analysis

NASA Astrophysics Data System (ADS)

de Siqueira e Oliveira, Fernanda S.; Giana, Hector E.; Silveira, Landulfo, Jr.

2012-03-01

It has been proposed a method based on Raman spectroscopy for identification of different microorganisms involved in bacterial urinary tract infections. Spectra were collected from different bacterial colonies (Gram negative: E. coli, K. pneumoniae, P. mirabilis, P. aeruginosa, E. cloacae and Gram positive: S. aureus and Enterococcus sp.), grown in culture medium (Agar), using a Raman spectrometer with a fiber Raman probe (830 nm). Colonies were scraped from Agar surface placed in an aluminum foil for Raman measurements. After pre-processing, spectra were submitted to a Principal Component Analysis and Mahalanobis distance (PCA/MD) discrimination algorithm. It has been found that the mean Raman spectra of different bacterial species show similar bands, being the S. aureus well characterized by strong bands related to carotenoids. PCA/MD could discriminate Gram positive bacteria with sensitivity and specificity of 100% and Gram negative bacteria with good sensitivity and high specificity.

Modifying Poisson equation for near-solute dielectric polarization and solvation free energy

NASA Astrophysics Data System (ADS)

Yang, Pei-Kun

2016-06-01

The dielectric polarization P is important for calculating the stability of protein conformation and the binding affinity of protein-protein/ligand interactions and for exploring the nonthermal effect of an external electric field on biomolecules. P was decomposed into the product of the electric dipole moment per molecule p; bulk solvent density Nbulk; and relative solvent molecular density g. For a molecular solute, 4πr2p(r) oscillates with the distance r to the solute, and g(r) has a large peak in the near-solute region, as observed in molecular dynamics (MD) simulations. Herein, the Poisson equation was modified for computing p based on the modified Gauss's law of Maxwell's equations, and the potential of the mean force was used for computing g. For one or two charged atoms in a water cluster, the solvation free energies of the solutes obtained by these equations were similar to those obtained from MD simulations.

Interaction of Impulsive Pressures of Cavitation Bubbles with Cell Membranes during Sonoporation

NASA Astrophysics Data System (ADS)

Kodama, Tetsuya; Koshiyama, Ken-ichiro; Tomita, Yukio; Suzuki, Maiko; Yano, Takeru; Fujikawa, Shigeo

2006-05-01

Ultrasound contrast agents (UCAs), are capable of enhancing non-invasive cytoplasmic molecular delivery in the presence of ultrasound. Collapse of UCAs may generate nano-scale cavitation bubbles, resulting in the transient permeabilization of the cell membrane. In the present study, we investigated the interaction of a cavitation bubble-induced shock wave with a cell membrane using acoustic theory and molecular dynamics (MD) simulation. From the theory, we obtained the shock wave propagation distance from the center of a cavitation bubble that would induce membrane damage. The MD simulation determined the relationship between the uptake of water molecules into the lipid bilayer and the shock wave. The interaction of the shock wave induced a structural change of the bilayer and subsequently increased the fluidity of each molecule. These changes in the bilayer due to shock waves may be an important factor in the use of UCAs to produce the transient membrane permeability during sonoporation.

Planar Steering of a Single Ferrofluid Drop by Optimal Minimum Power Dynamic Feedback Control of Four Electromagnets at a Distance

PubMed Central

Probst, R.; Lin, J.; Komaee, A.; Nacev, A.; Cummins, Z.

2010-01-01

Any single permanent or electro magnet will always attract a magnetic fluid. For this reason it is difficult to precisely position and manipulate ferrofluid at a distance from magnets. We develop and experimentally demonstrate optimal (minimum electrical power) 2-dimensional manipulation of a single droplet of ferrofluid by feedback control of 4 external electromagnets. The control algorithm we have developed takes into account, and is explicitly designed for, the nonlinear (fast decay in space, quadratic in magnet strength) nature of how the magnets actuate the ferrofluid, and it also corrects for electro-magnet charging time delays. With this control, we show that dynamic actuation of electro-magnets held outside a domain can be used to position a droplet of ferrofluid to any desired location and steer it along any desired path within that domain – an example of precision control of a ferrofluid by magnets acting at a distance. PMID:21218157

Lead residues in eastern tent caterpillars (Malacosoma americanum) and their host plant (Prunus serotina) close to a major highway

USGS Publications Warehouse

Beyer, W.N.; Moore, J.

1980-01-01

Eastern tent caterpillars, Malacosoma americanum (F.) (Lepidoptera: Lasiocampidae and leaves of their host plant, black cherry, Prunus serotina Ehrh., were collected in May, 1978, at various distances from the Baltimore-Washington Parkway, Prince George's Co., MD, and were analyzed for lead by atomic absorption spectrophotometry. Caterpillars collected within 10 m of the parkway contained 7.1-7.4 ppm lead (dry weight). Caterpillars collected at greater distances from the parkway and from a control area had lead concentrations ca. half as high (2.6-5.3 ppm). Lead concentrations in caterpillars averaged 76% as high as those in leaves and were much lower than concentrations that have been reported in some roadside soil and litter invertebrates

A multilevel-skin neighbor list algorithm for molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Zhang, Chenglong; Zhao, Mingcan; Hou, Chaofeng; Ge, Wei

2018-01-01

Searching of the interaction pairs and organization of the interaction processes are important steps in molecular dynamics (MD) algorithms and are critical to the overall efficiency of the simulation. Neighbor lists are widely used for these steps, where thicker skin can reduce the frequency of list updating but is discounted by more computation in distance check for the particle pairs. In this paper, we propose a new neighbor-list-based algorithm with a precisely designed multilevel skin which can reduce unnecessary computation on inter-particle distances. The performance advantages over traditional methods are then analyzed against the main simulation parameters on Intel CPUs and MICs (many integrated cores), and are clearly demonstrated. The algorithm can be generalized for various discrete simulations using neighbor lists.

Mandibular canine index: A study for gender determination in Gandhinagar population

PubMed Central

Patel, Roseline Ankit; Chaudhary, Anjani Ramchandra; Dudhia, Bhavin Bipinchandra; Macwan, Zonty Sylvestor; Patel, Purv Shashank; Jani, Yesha Vijaykumar

2017-01-01

Introduction: One of the important pieces of information gathered from tooth analysis is the sex of an individual. In most human living populations, mandibular canines show the greatest dimorphism and greatest dimensional differences between males and females. In view of these facts, the aim of this study was to establish the standard mandibular canine index (MCI) and estimate the sexual dimorphism in the population of Gandhinagar district of Gujarat state. Materials and Methods: The study consisted of 400 subjects, 200 males and 200 females in the age group of 20–40 years. The mesiodistal (MD) width of the right and left canine and the intercanine distance were measured. These values were used to derive the MCI and establish the amount of sexual dimorphism exhibited by the mandibular canine. Results: The MD crown width of the permanent mandibular right and left canines as well as mandibular intercanine distance of the males was found to be larger in size than in the females. The right mandibular canine exhibited 8.42% of sexual dimorphism while the left mandibular canine exhibited 8.40% of sexual dimorphism. The intercanine distance showed 2.75% of sexual dimorphism. The value of standard MCI derived using the formula devised by Rao et al. was 0.254 mm for the population residing in the Gandhinagar district. Conclusion: The present study supports the usefulness of the MCI in gender determination. The method of using mandibular canine indices is advantageous as it is easy, rapid, and cost-effective, requires no elaborate apparatus, and is suited for situations where large a number of samples have to be analyzed. PMID:29657490

MOnthly TEmperature DAtabase of Spain 1951-2010: MOTEDAS (2): The Correlation Decay Distance (CDD) and the spatial variability of maximum and minimum monthly temperature in Spain during (1981-2010).

NASA Astrophysics Data System (ADS)

Cortesi, Nicola; Peña-Angulo, Dhais; Simolo, Claudia; Stepanek, Peter; Brunetti, Michele; Gonzalez-Hidalgo, José Carlos

2014-05-01

One of the key point in the develop of the MOTEDAS dataset (see Poster 1 MOTEDAS) in the framework of the HIDROCAES Project (Impactos Hidrológicos del Calentamiento Global en España, Spanish Ministery of Research CGL2011-27574-C02-01) is the reference series for which no generalized metadata exist. In this poster we present an analysis of spatial variability of monthly minimum and maximum temperatures in the conterminous land of Spain (Iberian Peninsula, IP), by using the Correlation Decay Distance function (CDD), with the aim of evaluating, at sub-regional level, the optimal threshold distance between neighbouring stations for producing the set of reference series used in the quality control (see MOTEDAS Poster 1) and the reconstruction (see MOREDAS Poster 3). The CDD analysis for Tmax and Tmin was performed calculating a correlation matrix at monthly scale between 1981-2010 among monthly mean values of maximum (Tmax) and minimum (Tmin) temperature series (with at least 90% of data), free of anomalous data and homogenized (see MOTEDAS Poster 1), obtained from AEMEt archives (National Spanish Meteorological Agency). Monthly anomalies (difference between data and mean 1981-2010) were used to prevent the dominant effect of annual cycle in the CDD annual estimation. For each station, and time scale, the common variance r2 (using the square of Pearson's correlation coefficient) was calculated between all neighbouring temperature series and the relation between r2 and distance was modelled according to the following equation (1): Log (r2ij) = b*°dij (1) being Log(rij2) the common variance between target (i) and neighbouring series (j), dij the distance between them and b the slope of the ordinary least-squares linear regression model applied taking into account only the surrounding stations within a starting radius of 50 km and with a minimum of 5 stations required. Finally, monthly, seasonal and annual CDD values were interpolated using the Ordinary Kriging with a spherical variogram over conterminous land of Spain, and converted on a regular 10 km2 grid (resolution similar to the mean distance between stations) to map the results. In the conterminous land of Spain the distance at which couples of stations have a common variance in temperature (both maximum Tmax, and minimum Tmin) above the selected threshold (50%, r Pearson ~0.70) on average does not exceed 400 km, with relevant spatial and temporal differences. The spatial distribution of the CDD shows a clear coastland-to-inland gradient at annual, seasonal and monthly scale, with highest spatial variability along the coastland areas and lower variability inland. The highest spatial variability coincide particularly with coastland areas surrounded by mountain chains and suggests that the orography is one of the most driving factor causing higher interstation variability. Moreover, there are some differences between the behaviour of Tmax and Tmin, being Tmin spatially more homogeneous than Tmax, but its lower CDD values indicate that night-time temperature is more variable than diurnal one. The results suggest that in general local factors affects the spatial variability of monthly Tmin more than Tmax and then higher network density would be necessary to capture the higher spatial variability highlighted for Tmin respect to Tmax. The results suggest that in general local factors affects the spatial variability of Tmin more than Tmax and then higher network density would be necessary to capture the higher spatial variability highlighted for minimum temperature respect to maximum temperature. A conservative distance for reference series could be evaluated in 200 km, that we propose for continental land of Spain and use in the development of MOTEDAS.

The Effects of Long Distance Running on Preadolescent Children.

ERIC Educational Resources Information Center

Covington, N. Kay

This study investigated the effects of selected physiological variables on preadolescent male and female long distance runners. The trained group was comprised of 20 children between the ages of 8 and 10 who had been running a minimum of 20 miles per week for two months or longer. The control group was made up of 20 children of the same ages who…

Optimizing the Launch of a Projectile to Hit a Target

ERIC Educational Resources Information Center

Mungan, Carl E.

2017-01-01

Some teenagers are exploring the outer perimeter of a castle. They notice a spy hole in its wall, across the moat a horizontal distance "x" and vertically up the wall a distance "y." They decide to throw pebbles at the hole. One girl wants to use physics to throw with the minimum speed necessary to hit the hole. What is the…

Relation Between Inflammables and Ignition Sources in Aircraft Environments

NASA Technical Reports Server (NTRS)

Scull, Wilfred E

1950-01-01

A literature survey was conducted to determine the relation between aircraft ignition sources and inflammables. Available literature applicable to the problem of aircraft fire hazards is analyzed and, discussed herein. Data pertaining to the effect of many variables on ignition temperatures, minimum ignition pressures, and minimum spark-ignition energies of inflammables, quenching distances of electrode configurations, and size of openings incapable of flame propagation are presented and discussed. The ignition temperatures and the limits of inflammability of gasoline in air in different test environments, and the minimum ignition pressure and the minimum size of openings for flame propagation of gasoline - air mixtures are included. Inerting of gasoline - air mixtures is discussed.

Nasolabial Morphology Following Nasoalveolar Molding in Infants With Unilateral Cleft Lip and Palate.

PubMed

Nur Yilmaz, Rahime Burcu; Germeç Çakan, Derya

2018-06-01

The aim of the present study is to evaluate the effects of nasoalveolar molding (NAM) therapy on nasolabial morphology three dimensionally, and compare the nasolabial linear and surface distance measurements in infants with unilateral cleft lip and palate. Facial plaster casts of 42 infants with unilateral cleft lip and palate taken at the onset (pre-NAM) and finishing stage (post-NAM) of NAM were scanned with 3dMDface stereophotogrammetry system (3dMD, Atlanta, GA). Nineteen nasolabial linear and surface distance measurements were performed on three-dimensional images. In addition to standard descriptive statistical calculations (means and SDs), pre- and post-NAM measurements were evaluated by paired t test. All measurements except lip gap, nostril floor width, and nostril diameter increased between pre-NAM and post-NAM. Nostril and lip height increased significantly on the cleft side (P < 0.05). No differences were present between linear and surface distance measurements except for nasal width measurement. Nasal and lip symmetry improved with NAM. The use of surface distance measurements may be advised particularly for continuous and curved anatomic structures in which circumference differences are expected.

Analytical model for out-of-field dose in photon craniospinal irradiation

NASA Astrophysics Data System (ADS)

Taddei, Phillip J.; Jalbout, Wassim; Howell, Rebecca M.; Khater, Nabil; Geara, Fady; Homann, Kenneth; Newhauser, Wayne D.

2013-11-01

The prediction of late effects after radiotherapy in organs outside a treatment field requires accurate estimations of out-of-field dose. However, out-of-field dose is not calculated accurately by commercial treatment planning systems (TPSs). The purpose of this study was to develop and test an analytical model for out-of-field dose during craniospinal irradiation (CSI) from photon beams produced by a linear accelerator. In two separate evaluations of the model, we measured absorbed dose for a 6 MV CSI using thermoluminescent dosimeters placed throughout an anthropomorphic phantom and fit the measured data to an analytical model of absorbed dose versus distance outside of the composite field edge. These measurements were performed in two separate clinics—the University of Texas MD Anderson Cancer Center (MD Anderson) and the American University of Beirut Medical Center (AUBMC)—using the same phantom but different linear accelerators and TPSs commissioned for patient treatments. The measurement at AUBMC also included in-field locations. Measured dose values were compared to those predicted by TPSs and parameters were fit to the model in each setting. In each clinic, 95% of the measured data were contained within a factor of 0.2 and one root mean square deviation of the model-based values. The root mean square deviations of the mathematical model were 0.91 cGy Gy-1 and 1.67 cGy Gy-1 in the MD Anderson and AUBMC clinics, respectively. The TPS predictions agreed poorly with measurements in regions of sharp dose gradient, e.g., near the field edge. At distances greater than 1 cm from the field edge, the TPS underestimated the dose by an average of 14% ± 24% and 44% ± 19% in the MD Anderson and AUBMC clinics, respectively. The in-field measured dose values of the measurement at AUBMC matched the dose values calculated by the TPS to within 2%. Dose algorithms in TPSs systematically underestimated the actual out-of-field dose. Therefore, it is important to use an improved model based on measurements when estimating out-of-field dose. The model proposed in this study performed well for this purpose in two clinics and may be applicable in other clinics with similar treatment field configurations.

Inspiratory muscle training improves respiratory muscle strength, functional capacity and quality of life in patients with chronic kidney disease: a systematic review.

PubMed

de Medeiros, Ana Irene Carlos; Fuzari, Helen Kerlen Bastos; Rattesa, Catarina; Brandão, Daniella Cunha; de Melo Marinho, Patrícia Érika

2017-04-01

Does inspiratory muscle training improve respiratory muscle strength, functional capacity, lung function and quality of life of patients with chronic kidney disease? Does inspiratory muscle training improve these outcomes more than breathing exercises? Systematic review and meta-analysis of randomised trials. People with chronic kidney disease undergoing dialysis treatment. The primary outcomes were: maximal inspiratory pressure, maximal expiratory pressure, and distance covered on the 6-minute walk test. The secondary outcomes were: forced vital capacity, forced expiratory volume in the first second (FEV 1 ), and quality of life. The search identified four eligible studies. The sample consisted of 110 participants. The inspiratory muscle training used a Threshold ® or PowerBreathe ® device, with a load ranging from 30 to 60% of the maximal inspiratory pressure and lasting from 6 weeks to 6 months. The studies showed moderate to high risk of bias, and the quality of the evidence was rated low or very low, due to the studies' methodological limitations. The meta-analysis showed that inspiratory muscle training significantly improved maximal inspiratory pressure (MD 23 cmH 2 O, 95% CI 16 to 29) and the 6-minute walk test distance (MD 80m, 95% CI 41 to 119) when compared with controls. Significant benefits in lung function and quality of life were also identified. When compared to breathing exercises, significant benefits were identified in maximal expiratory pressure (MD 6 cmH 2 O, 95% CI 2 to 10) and FEV 1 (MD 0.24litres 95% CI 0.14 to 0.34), but not maximal inspiratory pressure or forced vital capacity. In patients with chronic renal failure on dialysis, inspiratory muscle training with a fixed load significantly improves respiratory muscle strength, functional capacity, lung function and quality of life. The evidence for these benefits may be influenced by some sources of bias. PROSPERO (CRD 42015029986). [de Medeiros AIC, Fuzari HKB, Rattesa C, Brandão DC, de Melo Marinho PÉ (2017) Inspiratory muscle training improves respiratory muscle strength, functional capacity and quality of life in patients with chronic kidney disease: a systematic review. Journal of Physiotherapy 63: 76-83]. Copyright © 2017 Australian Physiotherapy Association. Published by Elsevier B.V. All rights reserved.

Transport of Escherichia coli in 25 m quartz sand columns

NASA Astrophysics Data System (ADS)

Lutterodt, G.; Foppen, J. W. A.; Maksoud, A.; Uhlenbrook, S.

2011-01-01

To help improve the prediction of bacteria travel distances in aquifers laboratory experiments were conducted to measure the distant dependent sticking efficiencies of two low attaching Escherichia coli strains (UCFL-94 and UCFL-131). The experimental set up consisted of a 25 m long helical column with a diameter of 3.2 cm packed with 99.1% pure-quartz sand saturated with a solution of magnesium sulfate and calcium chloride. Bacteria mass breakthrough at sampling distances ranging from 6 to 25.65 m were observed to quantify bacteria attachment over total transport distances ( αL) and sticking efficiencies at large intra-column segments ( αi) (> 5 m). Fractions of cells retained ( Fi) in a column segment as a function of αi were fitted with a power-law distribution from which the minimum sticking efficiency defined as the sticking efficiency of 0.001% bacteria fraction of the total input mass retained that results in a 5 log removal were extrapolated. Low values of αL in the order 10 - 4 and 10 - 3 were obtained for UCFL-94 and UCFL-131 respectively, while αi-values ranged between 10 - 6 to 10 - 3 for UCFL-94 and 10 - 5 to 10 - 4 for UCFL-131. In addition, both αL and αi reduced with increasing transport distance, and high coefficients of determination (0.99) were obtained for power-law distributions of αi for the two strains. Minimum sticking efficiencies extrapolated were 10 - 7 and 10 - 8 for UCFL-94 and UCFL-131, respectively. Fractions of cells exiting the column were 0.19 and 0.87 for UCFL-94 and UCL-131, respectively. We concluded that environmentally realistic sticking efficiency values in the order of 10 - 4 and 10 - 3 and much lower sticking efficiencies in the order 10 - 5 are measurable in the laboratory, Also power-law distributions in sticking efficiencies commonly observed for limited intra-column distances (< 2 m) are applicable at large transport distances(> 6 m) in columns packed with quartz grains. High fractions of bacteria populations may possess the so-called minimum sticking efficiency, thus expressing their ability to be transported over distances longer than what might be predicted using measured sticking efficiencies from experiments with both short (< 1 m) and long columns (> 25 m). Also variable values of sticking efficiencies within and among the strains show heterogeneities possibly due to variations in cell surface characteristics of the strains. The low sticking efficiency values measured express the importance of the long columns used in the experiments and the lower values of extrapolated minimum sticking efficiencies makes the method a valuable tool in delineating protection areas in real-world scenarios.

Identification of the protein folding transition state from molecular dynamics trajectories

NASA Astrophysics Data System (ADS)

Muff, S.; Caflisch, A.

2009-03-01

The rate of protein folding is governed by the transition state so that a detailed characterization of its structure is essential for understanding the folding process. In vitro experiments have provided a coarse-grained description of the folding transition state ensemble (TSE) of small proteins. Atomistic details could be obtained by molecular dynamics (MD) simulations but it is not straightforward to extract the TSE directly from the MD trajectories, even for small peptides. Here, the structures in the TSE are isolated by the cut-based free-energy profile (cFEP) using the network whose nodes and links are configurations sampled by MD and direct transitions among them, respectively. The cFEP is a barrier-preserving projection that does not require arbitrarily chosen progress variables. First, a simple two-dimensional free-energy surface is used to illustrate the successful determination of the TSE by the cFEP approach and to explain the difficulty in defining boundary conditions of the Markov state model for an entropically stabilized free-energy minimum. The cFEP is then used to extract the TSE of a β-sheet peptide with a complex free-energy surface containing multiple basins and an entropic region. In contrast, Markov state models with boundary conditions defined by projected variables and conventional histogram-based free-energy profiles are not able to identify the TSE of the β-sheet peptide.

Full kinetics of CO entry, internal diffusion, and exit in myoglobin from transition-path theory simulations.

PubMed

Yu, Tang-Qing; Lapelosa, Mauro; Vanden-Eijnden, Eric; Abrams, Cameron F

2015-03-04

We use Markovian milestoning molecular dynamics (MD) simulations on a tessellation of the collective variable space for CO localization in myoglobin to estimate the kinetics of entry, exit, and internal site-hopping. The tessellation is determined by analysis of the free-energy surface in that space using transition-path theory (TPT), which provides criteria for defining optimal milestones, allowing short, independent, cell-constrained MD simulations to provide properly weighted kinetic data. We coarse grain the resulting kinetic model at two levels: first, using crystallographically relevant internal cavities and their predicted interconnections and solvent portals; and second, as a three-state side-path scheme inspired by similar models developed from geminate recombination experiments. We show semiquantitative agreement with experiment on entry and exit rates and in the identification of the so-called "histidine gate" at position 64 through which ≈90% of flux between solvent and the distal pocket passes. We also show with six-dimensional calculations that the minimum free-energy pathway of escape through the histidine gate is a "knock-on" mechanism in which motion of the ligand and the gate are sequential and interdependent. In total, these results suggest that such TPT simulations are indeed a promising approach to overcome the practical time-scale limitations of MD to allow reliable estimation of transition mechanisms and rates among metastable states.

Structure and Dynamics of End-to-End Loop Formation of the Penta-Peptide Cys-Ala-Gly-Gln-Trp in Implicit Solvents

DTIC Science & Technology

2009-01-01

implicit solvents on peptide structure and dynamics , we performed extensive molecular dynamics simulations on the penta-peptide Cys-Ala-Gly-Gln-Trp. Two...end-to-end distances and dihedral angles obtained from molecular dynamics simulations with implicit solvent models were in a good agreement with those...to maintain the temperature of the systems. Introduction Molecular dynamics (MD) simulation techniques are widely used to study structure and

Molecular Dynamics Simulations of Intrinsically Disordered Proteins: Force Field Evaluation and Comparison with Experiment.

PubMed

Henriques, João; Cragnell, Carolina; Skepö, Marie

2015-07-14

An increasing number of studies using molecular dynamics (MD) simulations of unfolded and intrinsically disordered proteins (IDPs) suggest that current force fields sample conformations that are overly collapsed. Here, we study the applicability of several state-of-the-art MD force fields, of the AMBER and GROMOS variety, for the simulation of Histatin 5, a short (24 residues) cationic salivary IDP with antimicrobial and antifungal properties. The quality of the simulations is assessed in three complementary analyses: (i) protein shape and size comparison with recent experimental small-angle X-ray scattering data; (ii) secondary structure prediction; (iii) energy landscape exploration and conformational class analysis. Our results show that, indeed, standard force fields sample conformations that are too compact, being systematically unable to reproduce experimental evidence such as the scattering function, the shape of the protein as compared with the Kratky plot, and intrapeptide distances obtained through the pair distance distribution function, p(r). The consistency of this deviation suggests that the problem is not mainly due to protein-protein or water-water interactions, whose parametrization varies the most between force fields and water models. In fact, as originally proposed in [ Best et al. J. Chem. Theory Comput. 2014, 10, 5113 - 5124.], balanced protein-water interactions may be the key to solving this problem. Our simulations using this approach produce results in very good agreement with experiment.

Read distance performance and variation of 5 low-frequency radio frequency identification panel transceiver manufacturers.

PubMed

Ryan, S E; Blasi, D A; Anglin, C O; Bryant, A M; Rickard, B A; Anderson, M P; Fike, K E

2010-07-01

Use of electronic animal identification technologies by livestock managers is increasing, but performance of these technologies can be variable when used in livestock production environments. This study was conducted to determine whether 1) read distance of low-frequency radio frequency identification (RFID) transceivers is affected by type of transponder being interrogated; 2) read distance variation of low-frequency RFID transceivers is affected by transceiver manufacturer; and 3) read distance of various transponder-transceiver manufacturer combinations meet the 2004 United States Animal Identification Plan (USAIP) bovine standards subcommittee minimum read distance recommendation of 60 cm. Twenty-four transceivers (n = 5 transceivers per manufacturer for Allflex, Boontech, Farnam, and Osborne; n = 4 transceivers for Destron Fearing) were tested with 60 transponders [n = 10 transponders per type for Allflex full duplex B (FDX-B), Allflex half duplex (HDX), Destron Fearing FDX-B, Farnam FDX-B, and Y-Tex FDX-B; n = 6 for Temple FDX-B (EM Microelectronic chip); and n = 4 for Temple FDX-B (HiTag chip)] presented in the parallel orientation. All transceivers and transponders met International Organization for Standardization 11784 and 11785 standards. Transponders represented both one-half duplex and full duplex low-frequency air interface technologies. Use of a mechanical trolley device enabled the transponders to be presented to the center of each transceiver at a constant rate, thereby reducing human error. Transponder and transceiver manufacturer interacted (P < 0.0001) to affect read distance, indicating that transceiver performance was greatly dependent upon the transponder type being interrogated. Twenty-eight of 30 combinations of transceivers and transponders evaluated met the minimum recommended USAIP read distance. The mean read distance across all 30 combinations was 45.1 to 129.4 cm. Transceiver manufacturer and transponder type interacted to affect read distance variance (P < 0.05). Maximum read distance performance of low-frequency RFID technologies with low variance can be achieved by selecting specific transponder-transceiver combinations.

Computational fluid dynamics (CFD) investigation of impacts of an obstruction on airflow in underground mines.

PubMed

Zhou, L; Goodman, G; Martikainen, A

2013-01-01

Continuous airflow monitoring can improve the safety of the underground work force by ensuring the uninterrupted and controlled distribution of mine ventilation to all working areas. Air velocity measurements vary significantly and can change rapidly depending on the exact measurement location and, in particular, due to the presence of obstructions in the air stream. Air velocity must be measured at locations away from obstructions to avoid the vortices and eddies that can produce inaccurate readings. Further, an uninterrupted measurement path cannot always be guaranteed when using continuous airflow monitors due to the presence of nearby equipment, personnel, roof falls and rib rolls. Effective use of these devices requires selection of a minimum distance from an obstacle, such that an air velocity measurement can be made but not affected by the presence of that obstacle. This paper investigates the impacts of an obstruction on the behavior of downstream airflow using a numerical CFD model calibrated with experimental test results from underground testing. Factors including entry size, obstruction size and the inlet or incident velocity are examined for their effects on the distributions of airflow around an obstruction. A relationship is developed between the minimum measurement distance and the hydraulic diameters of the entry and the obstruction. A final analysis considers the impacts of continuous monitor location on the accuracy of velocity measurements and on the application of minimum measurement distance guidelines.

Computational fluid dynamics (CFD) investigation of impacts of an obstruction on airflow in underground mines

PubMed Central

Zhou, L.; Goodman, G.; Martikainen, A.

2015-01-01

Continuous airflow monitoring can improve the safety of the underground work force by ensuring the uninterrupted and controlled distribution of mine ventilation to all working areas. Air velocity measurements vary significantly and can change rapidly depending on the exact measurement location and, in particular, due to the presence of obstructions in the air stream. Air velocity must be measured at locations away from obstructions to avoid the vortices and eddies that can produce inaccurate readings. Further, an uninterrupted measurement path cannot always be guaranteed when using continuous airflow monitors due to the presence of nearby equipment, personnel, roof falls and rib rolls. Effective use of these devices requires selection of a minimum distance from an obstacle, such that an air velocity measurement can be made but not affected by the presence of that obstacle. This paper investigates the impacts of an obstruction on the behavior of downstream airflow using a numerical CFD model calibrated with experimental test results from underground testing. Factors including entry size, obstruction size and the inlet or incident velocity are examined for their effects on the distributions of airflow around an obstruction. A relationship is developed between the minimum measurement distance and the hydraulic diameters of the entry and the obstruction. A final analysis considers the impacts of continuous monitor location on the accuracy of velocity measurements and on the application of minimum measurement distance guidelines. PMID:26388684

Association between mild cognitive impairment and trajectory-based spatial parameters during timed up and go test using a laser range sensor.

PubMed

Nishiguchi, Shu; Yorozu, Ayanori; Adachi, Daiki; Takahashi, Masaki; Aoyama, Tomoki

2017-08-08

The Timed Up and Go (TUG) test may be a useful tool to detect not only mobility impairment but also possible cognitive impairment. In this cross-sectional study, we used the TUG test to investigate the associations between trajectory-based spatial parameters measured by laser range sensor (LRS) and cognitive impairment in community-dwelling older adults. The participants were 63 community-dwelling older adults (mean age, 73.0 ± 6.3 years). The trajectory-based spatial parameters during the TUG test were measured using an LRS. In each forward and backward phase, we calculated the minimum distance from the marker, the maximum distance from the x-axis (center line), the length of the trajectories, and the area of region surrounded by the trajectory of the center of gravity and the x-axis (center line). We measured mild cognitive impairment using the Mini-Mental State Examination score (26/27 was the cut-off score for defining mild cognitive impairment). Compared with participants with normal cognitive function, those with mild cognitive impairment exhibited the following trajectory-based spatial parameters: short minimum distance from the marker (p = 0.044), narrow area of center of gravity in the forward phase (p = 0.012), and a large forward/whole phase ratio of the area of the center of gravity (p = 0.026) during the TUG test. In multivariate logistic regression analyses, a short minimum distance from the marker (odds ratio [OR]: 0.82, 95% confidence interval [CI]: 0.69-0.98), narrow area of the center of gravity in the forward phase (OR: 0.01, 95% CI: 0.00-0.36), and large forward/whole phase ratio of the area of the center of gravity (OR: 0.94, 95% CI: 0.88-0.99) were independently associated with mild cognitive impairment. In conclusion, our results indicate that some of the trajectory-based spatial parameters measured by LRS during the TUG test were independently associated with cognitive impairment in older adults. In particular, older adults with cognitive impairment exhibit shorter minimum distances from the marker and asymmetrical trajectories during the TUG test.

Off-Resonant Two-Photon Absorption Cross-Section Enhancement of an Organic Chromophore on Gold Nanorods

PubMed Central

Sivapalan, Sean T.; Vella, Jarrett H.; Yang, Timothy K.; Dalton, Matthew J.; Haley, Joy E.; Cooper, Thomas M.; Urbas, Augustine M.; Tan, Loon-Seng; Murphy, Catherine J.

2013-01-01

Surface-plasmon-initiated interference effects of polyelectrolyte-coated gold nanorods on the two-photon absorption of an organic chromophore were investigated. With polyelectrolyte bearing gold nanorods of 2,4,6 and 8 layers, the role of the plasmonic fields as function of distance on such effects was examined. An unusual distance dependence was found: enhancements in the two-photon cross-section were at a minimum at an intermediate distance, then rose again at a further distance. The observed values of enhancement were compared to theoretical predictions using finite element analysis and showed good agreementdue to constructive and destructive interference effects. PMID:23687561

Structure and water exchange of the hydrated thiosulfate ion in aqueous solution using QMCF MD simulation and large angle X-ray scattering.

PubMed

Eklund, Lars; Hofer, Tomas S; Weiss, Alexander K H; Tirler, Andreas O; Persson, Ingmar

2014-09-07

Theoretical ab initio quantum mechanical charge field molecular dynamics (QMCF MD) has been applied in conjunction with experimental large angle X-ray scattering (LAXS) to study the structure and dynamics of the hydrated thiosulfate ion, S2O3(2-), in aqueous solution. The S-O and SC-ST bond distances have been determined to be 1.479(5) and 2.020(6) Å by LAXS and to be 1.478 and 2.017 Å by QMCF MD simulations, which are slightly longer than the mean values found in the solid state, 1.467 and 2.002 Å, respectively. This is due to the hydrogen bonds formed at hydration. The water dynamics show that water molecules are exchanged at the hydrated oxygen and sulfur atoms, and that the water exchange is ca. 50% faster at the sulfur atom than at the oxygen atoms with mean residence times, τ0.5, of 2.4 and 3.6 ps, respectively. From this point of view the water exchange dynamics mechanism resembles the sulfate ion, while it is significantly different from the sulfite ion. This shows that the lone electron-pair in the sulfite ion has a much larger impact on the water exchange dynamics than a substitution of an oxygen atom for a sulfur one. The LAXS data did give mean SCOaq1 and SCOaq2 distances of 3.66(2) and 4.36(10) Å, respectively, and SC-Othio and OthioOaq1, SC-ST and STOaq2 distances of 1.479(5), 2.845(10), 2.020(6) and 3.24(5) Å, respectively, giving SC-OthioOaq1 and SC-STOaq2 angles close to 110°, strongly indicating a tetrahedral geometry around the terminal thiosulfate sulfur and the oxygens, and thereby, three water molecules are hydrogen bound to each of them. The hydrogen bonds between thiosulfate oxygens and the hydrating water molecules are stronger and with longer mean residence times than those between water molecules in the aqueous bulk, while the opposite is true for the hydrogen bonds between the terminal thiosulfate sulfur and the hydrating water molecules. The hydration of all oxo sulfur ions is discussed using the detailed observations for the sulfate, thiosulfate and sulfite ions, and the structure of the hydrated peroxodisulfate ion, S2O8(2-), in aqueous solution has been determined by means of LAXS to support the general observations. The mean S-O bond distances are 1.448(2) and 1.675(5) Å to the oxo and peroxo oxygens, respectively.

Use of transesophageal Doppler ultrasonography in ventilated pediatric patients: derivation of cardiac output.

PubMed

Tibby, S M; Hatherill, M; Murdoch, I A

2000-06-01

To ascertain if cardiac output (CO) could be derived from blood flow velocity measured in the descending aorta of ventilated children by transesophageal Doppler ultrasonography (TED) without the need for direct aortic cross sectional area measurement, and to evaluate the ability of TED to follow changes in CO when compared with femoral artery thermodilution. Prospective, comparison study. A 16-bed pediatric intensive care unit of a university hospital. A total of 100 ventilated infants and children aged 4 days to 18 yrs (median age, 27 months). Diagnoses included postcardiac surgery (n = 58), sepsis/multiple organ failure (n = 32), respiratory disease (n = 5), and other (n = 5). A total of 55 patients were receiving inotropes or vasodilators. When patients were hemodynamically stable, a TED probe was placed into the distal esophagus to obtain optimal signal, and minute distance (MD) was recorded. Five consecutive MD measurements were made concurrently with five femoral artery thermodilution measurements, and the concurrent measurements were averaged. CO was then manipulated by fluid administration or inotrope adjustment, and the readings were repeated. Femoral artery thermodilution CO ranged from 0.32 to 9.19 L/min, (median, 2.46 L/min), and encompassed a wide range of high and low flow states. Theoretical consideration revealed the optimal TED estimate for CO to be (MD x patient height2 x 10(-7)). Linear regression analysis yielded a power function model such that: estimated CO = 1.158 x (MD x height2 x 10(-7))(0.785), r2 = 0.879, standard error of the estimate = 0.266. Inclusion of a correction factor for potential changes in aortic cross-sectional area with hypo- and hypertension did not appreciably improve the predictive value of the model. MD was able to follow percentage changes in CO, giving a mean bias of 0.87% (95% confidence interval -0.85% to 2.59%), and limits of agreement of +/- 16.82%. The median coefficient of variation for MD was 3.3%. TED provides a clinically accurate estimate of CO across the entire pediatric age range and is able to follow changes in CO.

Direct construction of mesoscopic models from microscopic simulations

NASA Astrophysics Data System (ADS)

Lei, Huan; Caswell, Bruce; Karniadakis, George Em

2010-02-01

Starting from microscopic molecular-dynamics (MD) simulations of constrained Lennard-Jones (LJ) clusters (with constant radius of gyration Rg ), we construct two mesoscopic models [Langevin dynamics and dissipative particle dynamics (DPD)] by coarse graining the LJ clusters into single particles. Both static and dynamic properties of the coarse-grained models are investigated and compared with the MD results. The effective mean force field is computed as a function of the intercluster distance, and the corresponding potential scales linearly with the number of particles per cluster and the temperature. We verify that the mean force field can reproduce the equation of state of the atomistic systems within a wide density range but the radial distribution function only within the dilute and the semidilute regime. The friction force coefficients for both models are computed directly from the time-correlation function of the random force field of the microscopic system. For high density or a large cluster size the friction force is overestimated and the diffusivity underestimated due to the omission of many-body effects as a result of the assumed pairwise form of the coarse-grained force field. When the many-body effect is not as pronounced (e.g., smaller Rg or semidilute system), the DPD model can reproduce the dynamic properties of the MD system.

Molecular Dynamics Study of Helicobacter pylori Urease

PubMed Central

2015-01-01

Helicobacter pylori have been implicated in an array of gastrointestinal disorders including, but not limited to, gastric and duodenal ulcers and adenocarcinoma. This bacterium utilizes an enzyme, urease, to produce copious amounts of ammonia through urea hydrolysis in order to survive the harsh acidic conditions of the stomach. Molecular dynamics (MD) studies on the H. pylori urease enzyme have been employed in order to study structural features of this enzyme that may shed light on the hydrolysis mechanism. A total of 400 ns of MD simulation time were collected and analyzed in this study. A wide-open flap state previously observed in MD simulations on Klebsiella aerogenes [Roberts et al. J. Am. Chem. Soc.2012, 134, 9934] urease has been identified in the H. pylori enzyme that has yet to be experimentally observed. Critical distances between residues on the flap, contact points in the closed state, and the separation between the active site Ni2+ ions and the critical histidine α322 residue were used to characterize flap motion. An additional flap in the active site was elaborated upon that we postulate may serve as an exit conduit for hydrolysis products. Finally we discuss the internal hollow cavity and present analysis of the distribution of sodium ions over the course of the simulation. PMID:24839409

Triple-decker sandwiches and related compounds of the first-row transition metals containing cyclopentadienyl and benzene rings.

PubMed

Liu, Haibo; Li, Qian-shu; Xie, Yaoming; King, R Bruce; Schaefer, Henry F

2010-08-12

The triple-decker sandwich compound trans-Cp(2)V(2)(eta(6):eta(6)-mu-C(6)H(6)) has been synthesized, as well as "slipped" sandwich compounds of the type trans-Cp(2)Co(2)(eta(4):eta(4)-mu-arene) and the cis-Cp(2)Fe(2)(eta(4):eta(4)-mu-C(6)R(6)) derivatives with an Fe-Fe bond (Cp = eta(5)-cyclopentadienyl). Theoretical studies show that the symmetrical triple-decker sandwich structures trans-Cp(2)M(2)(eta(6):eta(6)-mu-C(6)H(6)) are the global minima for M = Ti, V, and Mn but lie approximately 10 kcal/mol above the global minimum for M = Cr. The nonbonding M...M distances and spin states in these triple decker sandwich compounds can be related to the occupancies of the frontier bonding molecular orbitals. The global minimum for the chromium derivative is a singlet spin state cis-Cp(2)Cr(2)(eta(4):eta(4)-mu-C(6)H(6)) structure with a very short CrCr distance of 2.06 A, suggesting a formal quadruple bond. A triplet state cis-Cp(2)Cr(2)(eta(4):eta(4)-mu-C(6)H(6)) structure with a predicted Cr[triple bond]Cr distance of 2.26 A lies only approximately 3 kcal/mol above this global minimum. For the later transition metals the global minima are predicted to be cis-Cp(2)M(2)(eta(6):eta(6)-mu-C(6)H(6)) structures with a metal-metal bond, rather than triple decker sandwiches. These include singlet cis-Cp(2)Fe(2)(eta(4):eta(4)-mu-C(6)H(6)) with a predicted Fe=Fe double bond distance of 2.43 A, singlet cis-Cp(2)Co(2)(eta(3):eta(3)-mu-C(6)H(6)) with a predicted Co-Co single bond distance of 2.59 A, and triplet cis-Cp(2)Ni(2)(eta(3):eta(3)-mu-C(6)H(6)) with a predicted Ni-Ni distance of 2.71 A.

Assessing the effect of D59P mutation in the DE loop region in amyloid aggregation propensity of β2-microglobulin: A molecular dynamics simulation study.

PubMed

Narang, Simranjeet S; Shuaib, Suniba; Goyal, Deepti; Goyal, Bhupesh

2018-01-01

Dialysis-related amyloidosis (DRA) is a severe condition characterized by the accumulation of amyloidogenic β2-microglobulin (β2m) protein around skeletal joints and bones. The recent studies highlighted a critical role of the DE loop region for β2m stability and amyloid aggregation propensity. Despite significant efforts, the molecular mechanism of enhanced aggregation due to D59P mutation in the DE loop region remain elusive. In the present study, explicit-solvent molecular dynamics (MD) simulations were performed to examine the key changes in the structural and dynamic properties of wild type (wt) β2m upon D59P mutation. MD simulations reveal a decrease in the average number of hydrogen bonds in the loop regions on D59P mutation that enhances conformational flexibility, which lead to higher aggregation propensity of D59P as compare to wt β2m. The principal component analysis (PCA) highlight that D59P covers a larger region of phase space and display a higher trace value than wt β2m, which suggest an overall enhancement in the conformational flexibility. D59P display two minimum energy basins in the free energy landscape (FEL) that are associated with thermodynamically less stable conformational states as compare to single minimum energy basin in wt β2m. The present study provides theoretical insights into the molecular mechanism behind the higher aggregation propensity of D59P as compare to wt β2m. © 2017 Wiley Periodicals, Inc.

Atomistic Models of General Anesthetics for Use in in Silico Biological Studies

PubMed Central

2015-01-01

While small molecules have been used to induce anesthesia in a clinical setting for well over a century, a detailed understanding of the molecular mechanism remains elusive. In this study, we utilize ab initio calculations to develop a novel set of CHARMM-compatible parameters for the ubiquitous modern anesthetics desflurane, isoflurane, sevoflurane, and propofol for use in molecular dynamics (MD) simulations. The parameters generated were rigorously tested against known experimental physicochemical properties including dipole moment, density, enthalpy of vaporization, and free energy of solvation. In all cases, the anesthetic parameters were able to reproduce experimental measurements, signifying the robustness and accuracy of the atomistic models developed. The models were then used to study the interaction of anesthetics with the membrane. Calculation of the potential of mean force for inserting the molecules into a POPC bilayer revealed a distinct energetic minimum of 4–5 kcal/mol relative to aqueous solution at the level of the glycerol backbone in the membrane. The location of this minimum within the membrane suggests that anesthetics partition to the membrane prior to binding their ion channel targets, giving context to the Meyer–Overton correlation. Moreover, MD simulations of these drugs in the membrane give rise to computed membrane structural parameters, including atomic distribution, deuterium order parameters, dipole potential, and lateral stress profile, that indicate partitioning of anesthetics into the membrane at the concentration range studied here, which does not appear to perturb the structural integrity of the lipid bilayer. These results signify that an indirect, membrane-mediated mechanism of channel modulation is unlikely. PMID:25303275

The free energy landscape of pseudorotation in 3'-5' and 2'-5' linked nucleic acids.

PubMed

Li, Li; Szostak, Jack W

2014-02-19

The five-membered furanose ring is a central component of the chemical structure of biological nucleic acids. The conformations of the furanose ring can be analytically described using the concept of pseudorotation, and for RNA and DNA they are dominated by the C2'-endo and C3'-endo conformers. While the free energy difference between these two conformers can be inferred from NMR measurements, a free energy landscape of the complete pseudorotation cycle of nucleic acids in solution has remained elusive. Here, we describe a new free energy calculation method for molecular dynamics (MD) simulations using the two pseudorotation parameters directly as the collective variables. To validate our approach, we calculated the free energy surface of ribose pseudorotation in guanosine and 2'-deoxyguanosine. The calculated free energy landscape reveals not only the relative stability of the different pseudorotation conformers, but also the main transition path between the stable conformations. Applying this method to a standard A-form RNA duplex uncovered the expected minimum at the C3'-endo state. However, at a 2'-5' linkage, the minimum shifts to the C2'-endo conformation. The free energy of the C3'-endo conformation is 3 kcal/mol higher due to a weaker hydrogen bond and a reduced base stacking interaction. Unrestrained MD simulations suggest that the conversion from C3'-endo to C2'-endo and vice versa is on the nanosecond and microsecond time scale, respectively. These calculations suggest that 2'-5' linkages may enable folded RNAs to sample a wider spectrum of their pseudorotation conformations.

Hyperspectral feature mapping classification based on mathematical morphology

NASA Astrophysics Data System (ADS)

Liu, Chang; Li, Junwei; Wang, Guangping; Wu, Jingli

2016-03-01

This paper proposed a hyperspectral feature mapping classification algorithm based on mathematical morphology. Without the priori information such as spectral library etc., the spectral and spatial information can be used to realize the hyperspectral feature mapping classification. The mathematical morphological erosion and dilation operations are performed respectively to extract endmembers. The spectral feature mapping algorithm is used to carry on hyperspectral image classification. The hyperspectral image collected by AVIRIS is applied to evaluate the proposed algorithm. The proposed algorithm is compared with minimum Euclidean distance mapping algorithm, minimum Mahalanobis distance mapping algorithm, SAM algorithm and binary encoding mapping algorithm. From the results of the experiments, it is illuminated that the proposed algorithm's performance is better than that of the other algorithms under the same condition and has higher classification accuracy.

Rate-compatible protograph LDPC code families with linear minimum distance

NASA Technical Reports Server (NTRS)

Divsalar, Dariush (Inventor); Dolinar, Jr., Samuel J. (Inventor); Jones, Christopher R. (Inventor)

2012-01-01

Digital communication coding methods are shown, which generate certain types of low-density parity-check (LDPC) codes built from protographs. A first method creates protographs having the linear minimum distance property and comprising at least one variable node with degree less than 3. A second method creates families of protographs of different rates, all structurally identical for all rates except for a rate-dependent designation of certain variable nodes as transmitted or non-transmitted. A third method creates families of protographs of different rates, all structurally identical for all rates except for a rate-dependent designation of the status of certain variable nodes as non-transmitted or set to zero. LDPC codes built from the protographs created by these methods can simultaneously have low error floors and low iterative decoding thresholds.

Transverse Stress Decay in a Specially Orthotropic Strip Under Localizing Normal Edge Loading

NASA Technical Reports Server (NTRS)

Fichter, W. B.

2000-01-01

Solutions are presented for the stresses in a specially orthotropic infinite strip which is subjected to localized uniform normal loading on one edge while the other edge is either restrained against normal displacement only, or completely fixed. The solutions are used to investigate the diffusion of load into the strip and in particular the decay of normal stress across the width of the strip. For orthotropic strips representative of a broad range of balanced and symmetric angle-ply composite laminates, minimum strip widths are found that ensure at least 90% decay of the normal stress across the strip. In addition, in a few cases where, on the fixed edge the peak shear stress exceeds the normal stress in magnitude, minimum strip widths that ensure 90% decay of both stresses are found. To help in putting these results into perspective, and to illustrate the influence of material properties on load 9 orthotropic materials, closed-form solutions for the stresses in similarly loaded orthotropic half-planes are obtained. These solutions are used to generate illustrative stress contour plots for several representative laminates. Among the laminates, those composed of intermediate-angle plies, i.e., from about 30 degrees to 60 degrees, exhibit marked changes in normal stress contour shape with stress level. The stress contours are also used to find 90% decay distances in the half-planes. In all cases, the minimum strip widths for 90% decay of the normal stress exceed the 90% decay distances in the corresponding half-planes, in amounts ranging from only a few percent to about 50% of the half-plane decay distances. The 90% decay distances depend on both material properties and the boundary conditions on the supported edge.

Space Availability in Confined Sheep during Pregnancy, Effects in Movement Patterns and Use of Space

PubMed Central

Averós, Xavier; Lorea, Areta; Beltrán de Heredia, Ignacia; Arranz, Josune; Ruiz, Roberto; Estevez, Inma

2014-01-01

Space availability is essential to grant the welfare of animals. To determine the effect of space availability on movement and space use in pregnant ewes (Ovis aries), 54 individuals were studied during the last 11 weeks of gestation. Three treatments were tested (1, 2, and 3 m2/ewe; 6 ewes/group). Ewes' positions were collected for 15 minutes using continuous scan samplings two days/week. Total and net distance, net/total distance ratio, maximum and minimum step length, movement activity, angular dispersion, nearest, furthest and mean neighbour distance, peripheral location ratio, and corrected peripheral location ratio were calculated. Restriction in space availability resulted in smaller total travelled distance, net to total distance ratio, maximum step length, and angular dispersion but higher movement activity at 1 m2/ewe as compared to 2 and 3 m2/ewe (P<0.01). On the other hand, nearest and furthest neighbour distances increased from 1 to 3 m2/ewe (P<0.001). Largest total distance, maximum and minimum step length, and movement activity, as well as lowest net/total distance ratio and angular dispersion were observed during the first weeks (P<0.05) while inter-individual distances increased through gestation. Results indicate that movement patterns and space use in ewes were clearly restricted by limitations of space availability to 1 m2/ewe. This reflected in shorter, more sinuous trajectories composed of shorter steps, lower inter-individual distances and higher movement activity potentially linked with higher restlessness levels. On the contrary, differences between 2 and 3 m2/ewe, for most variables indicate that increasing space availability from 2 to 3 m2/ewe would appear to have limited benefits, reflected mostly in a further increment in the inter-individual distances among group members. No major variations in spatial requirements were detected through gestation, except for slight increments in inter-individual distances and an initial adaptation period, with ewes being restless and highly motivated to explore their new environment. PMID:24733027

Nucleation theory with delayed interactions: an application to the early stages of the receptor-mediated adhesion/fusion kinetics of lipid vesicles.

PubMed

Raudino, Antonio; Pannuzzo, Martina

2010-01-28

A semiquantitative theory aimed to describe the adhesion kinetics between soft objects, such as living cells or vesicles, has been developed. When rigid bodies are considered, the adhesion kinetics is successfully described by the classical Derjaguin, Landau, Verwey, and Overbeek (DLVO) picture, where the energy profile of two approaching bodies is given by a two asymmetrical potential wells separated by a barrier. The transition probability from the long-distance to the short-distance minimum defines the adhesion rate. Conversely, soft bodies might follow a different pathway to reach the short-distance minimum: thermally excited fluctuations give rise to local protrusions connecting the approaching bodies. These transient adhesion sites are stabilized by short-range adhesion forces (e.g., ligand-receptor interactions between membranes brought at contact distance), while they are destabilized both by repulsive forces and by the elastic deformation energy. Above a critical area of the contact site, the adhesion forces prevail: the contact site grows in size until the complete adhesion of the two bodies inside a short-distance minimum is attained. This nucleation mechanism has been developed in the framework of a nonequilibrium Fokker-Planck picture by considering both the adhesive patch growth and dissolution processes. In addition, we also investigated the effect of the ligand-receptor pairing kinetics at the adhesion site in the time course of the patch expansion. The ratio between the ligand-receptor pairing kinetics and the expansion rate of the adhesion site is of paramount relevance in determining the overall nucleation rate. The theory enables one to self-consistently include both thermodynamics (energy barrier height) and dynamic (viscosity) parameters, giving rise in some limiting cases to simple analytical formulas. The model could be employed to rationalize fusion kinetics between vesicles, provided the short-range adhesion transition is the rate-limiting step to the whole adhesion process. Approximate relationships between the experimental fusion rates reported in the literature and parameters such as membrane elastic bending modulus, repulsion strength, temperature, osmotic forces, ligand-receptor binding energy, solvent and membrane viscosities are satisfactory explained by our model. The present results hint a possible role of the initial long-distance-->short-distance transition in determining the whole fusion kinetics.

Optical control of inter-layer distance of hBN: a TDDFT study

NASA Astrophysics Data System (ADS)

Miyamoto, Yoshiyuki; Zhang, Hong; Miyazaki, Takehide; Rubio, Angel

In this presentation, we introduce an idea to modify inter-layer distance of hBN by shining IR laser in resonance with the frequency of the optical phonon (A2u mode). By performing the TDDFT-MD simulation under the IR laser, significant grow in an amplitude of the A2u phonon mode was observed and inter-layer contraction over 11 % of the original distance was achieved. The source of the stronger attraction of hBN sheets was attributed with increase of dipole moment of each layer coming from the motions of boron (B) and nitrogen (N) atoms in opposite directions. Since the dipole moments of these layers remain as parallel throughout the A2u phonon vibration, the increase of attractive force occurs between the two hBN sheets in analogy of the London force. In this talk, we will further discuss proper intensity of IR laser and potential applications of this phenomenon. This work was published in.

White matter hyperintensities and normal-appearing white matter integrity in the aging brain.

PubMed

Maniega, Susana Muñoz; Valdés Hernández, Maria C; Clayden, Jonathan D; Royle, Natalie A; Murray, Catherine; Morris, Zoe; Aribisala, Benjamin S; Gow, Alan J; Starr, John M; Bastin, Mark E; Deary, Ian J; Wardlaw, Joanna M

2015-02-01

White matter hyperintensities (WMH) of presumed vascular origin are a common finding in brain magnetic resonance imaging of older individuals and contribute to cognitive and functional decline. It is unknown how WMH form, although white matter degeneration is characterized pathologically by demyelination, axonal loss, and rarefaction, often attributed to ischemia. Changes within normal-appearing white matter (NAWM) in subjects with WMH have also been reported but have not yet been fully characterized. Here, we describe the in vivo imaging signatures of both NAWM and WMH in a large group of community-dwelling older people of similar age using biomarkers derived from magnetic resonance imaging that collectively reflect white matter integrity, myelination, and brain water content. Fractional anisotropy (FA) and magnetization transfer ratio (MTR) were significantly lower, whereas mean diffusivity (MD) and longitudinal relaxation time (T1) were significantly higher, in WMH than NAWM (p < 0.0001), with MD providing the largest difference between NAWM and WMH. Receiver operating characteristic analysis on each biomarker showed that MD differentiated best between NAWM and WMH, identifying 94.6% of the lesions using a threshold of 0.747 × 10(-9) m(2)s(-1) (area under curve, 0.982; 95% CI, 0.975-0.989). Furthermore, the level of deterioration of NAWM was strongly associated with the severity of WMH, with MD and T1 increasing and FA and MTR decreasing in NAWM with increasing WMH score, a relationship that was sustained regardless of distance from the WMH. These multimodal imaging data indicate that WMH have reduced structural integrity compared with surrounding NAWM, and MD provides the best discriminator between the 2 tissue classes even within the mild range of WMH severity, whereas FA, MTR, and T1 only start reflecting significant changes in tissue microstructure as WMH become more severe. Copyright © 2015 The Authors. Published by Elsevier Inc. All rights reserved.

The effect of resistance training on clinical outcomes in heart failure: A systematic review and meta-analysis.

PubMed

Jewiss, D; Ostman, C; Smart, N A

2016-10-15

To quantify the change in effect sizes, for selected clinical outcome measures, in people with heart failure, from resistance exercise, either in isolation, or in combination with aerobic training. Most exercise training data in heart failure, relates to aerobic exercise, we sought to provide current evidence for the benefits of resistance training in this population. We conducted a MEDLINE search (1985 to May 1, 2016), for exercise based rehabilitation trials in heart failure, using search terms 'resistance training, combined training, left ventricular dysfunction, peak VO2, cardio-myopathy and systolic heart dysfunction'. The 27 included studies provided a total of 2321 participants, 1172 in an intervention and 1149 in either sedentary controls or aerobic exercise only groups, producing over 31,263 patient-hours of training. Mortality, hospitalization, resting blood pressure and Left ventricular fraction were all unchanged with resistance or combined aerobic and resistance training. Peak VO2 was improved in combined exercise vs. control MD of 1.43ml·kg(-1)·min(-1) (95% CI 0.63, 2.23, p=0.0004; and in resistance vs. control MD 3.99ml·kg(-1)·min(-1) (95% CI 1.47, 6.51, p=0.002). Quality of Life (MLwHFQ) was improved in combined vs. control MD -8.31 (95% CI -14.3, -2.33, p=0.006). Six-minute walk distance was improved combined exercise vs. control, MD 13.49m (95% CI 1.13, 25.84, p=0.03); and resistance vs. control MD 41.77m (95% CI 21.90, 61.64, p<0.0001): SMD 1.25 (95%CI 0.53, 1.98, p=0.0007). Resistance only or combined training improves peak VO2, quality of life and walking performance in heart failure patients. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Recognition of In-Vehicle Group Activities (iVGA): Phase-I, Feasibility Study

DTIC Science & Technology

2014-08-27

the driver is either adjusting his/her eyeglasses , adjusting his/her makeup, or possibly attempt to hiding his/her face from getting recognized. In...closest of two patterns measured based on hamming distance determine the best class representing a test pattern. Figure 61 presents the Hamming neural...symbols are different. In another way, it measures the minimum number of substitutions required to change one string into the other, or the minimum

Complex networks in the Euclidean space of communicability distances

NASA Astrophysics Data System (ADS)

Estrada, Ernesto

2012-06-01

We study the properties of complex networks embedded in a Euclidean space of communicability distances. The communicability distance between two nodes is defined as the difference between the weighted sum of walks self-returning to the nodes and the weighted sum of walks going from one node to the other. We give some indications that the communicability distance identifies the least crowded routes in networks where simultaneous submission of packages is taking place. We define an index Q based on communicability and shortest path distances, which allows reinterpreting the “small-world” phenomenon as the region of minimum Q in the Watts-Strogatz model. It also allows the classification and analysis of networks with different efficiency of spatial uses. Consequently, the communicability distance displays unique features for the analysis of complex networks in different scenarios.

The finite body triangulation: algorithms, subgraphs, homogeneity estimation and application.

PubMed

Carson, Cantwell G; Levine, Jonathan S

2016-09-01

The concept of a finite body Dirichlet tessellation has been extended to that of a finite body Delaunay 'triangulation' to provide a more meaningful description of the spatial distribution of nonspherical secondary phase bodies in 2- and 3-dimensional images. A finite body triangulation (FBT) consists of a network of minimum edge-to-edge distances between adjacent objects in a microstructure. From this is also obtained the characteristic object chords formed by the intersection of the object boundary with the finite body tessellation. These two sets of distances form the basis of a parsimonious homogeneity estimation. The characteristics of the spatial distribution are then evaluated with respect to the distances between objects and the distances within them. Quantitative analysis shows that more physically representative distributions can be obtained by selecting subgraphs, such as the relative neighbourhood graph and the minimum spanning tree, from the finite body tessellation. To demonstrate their potential, we apply these methods to 3-dimensional X-ray computed tomographic images of foamed cement and their 2-dimensional cross sections. The Python computer code used to estimate the FBT is made available. Other applications for the algorithm - such as porous media transport and crack-tip propagation - are also discussed. © 2016 The Authors Journal of Microscopy © 2016 Royal Microscopical Society.

Protein-protein interaction site predictions with minimum covariance determinant and Mahalanobis distance.

PubMed

Qiu, Zhijun; Zhou, Bo; Yuan, Jiangfeng

2017-11-21

Protein-protein interaction site (PPIS) prediction must deal with the diversity of interaction sites that limits their prediction accuracy. Use of proteins with unknown or unidentified interactions can also lead to missing interfaces. Such data errors are often brought into the training dataset. In response to these two problems, we used the minimum covariance determinant (MCD) method to refine the training data to build a predictor with better performance, utilizing its ability of removing outliers. In order to predict test data in practice, a method based on Mahalanobis distance was devised to select proper test data as input for the predictor. With leave-one-validation and independent test, after the Mahalanobis distance screening, our method achieved higher performance according to Matthews correlation coefficient (MCC), although only a part of test data could be predicted. These results indicate that data refinement is an efficient approach to improve protein-protein interaction site prediction. By further optimizing our method, it is hopeful to develop predictors of better performance and wide range of application. Copyright © 2017 Elsevier Ltd. All rights reserved.

Gender classification in children based on speech characteristics: using fundamental and formant frequencies of Malay vowels.

PubMed

Zourmand, Alireza; Ting, Hua-Nong; Mirhassani, Seyed Mostafa

2013-03-01

Speech is one of the prevalent communication mediums for humans. Identifying the gender of a child speaker based on his/her speech is crucial in telecommunication and speech therapy. This article investigates the use of fundamental and formant frequencies from sustained vowel phonation to distinguish the gender of Malay children aged between 7 and 12 years. The Euclidean minimum distance and multilayer perceptron were used to classify the gender of 360 Malay children based on different combinations of fundamental and formant frequencies (F0, F1, F2, and F3). The Euclidean minimum distance with normalized frequency data achieved a classification accuracy of 79.44%, which was higher than that of the nonnormalized frequency data. Age-dependent modeling was used to improve the accuracy of gender classification. The Euclidean distance method obtained 84.17% based on the optimal classification accuracy for all age groups. The accuracy was further increased to 99.81% using multilayer perceptron based on mel-frequency cepstral coefficients. Copyright © 2013 The Voice Foundation. Published by Mosby, Inc. All rights reserved.

Bayesian estimation of realized stochastic volatility model by Hybrid Monte Carlo algorithm

NASA Astrophysics Data System (ADS)

Takaishi, Tetsuya

2014-03-01

The hybrid Monte Carlo algorithm (HMCA) is applied for Bayesian parameter estimation of the realized stochastic volatility (RSV) model. Using the 2nd order minimum norm integrator (2MNI) for the molecular dynamics (MD) simulation in the HMCA, we find that the 2MNI is more efficient than the conventional leapfrog integrator. We also find that the autocorrelation time of the volatility variables sampled by the HMCA is very short. Thus it is concluded that the HMCA with the 2MNI is an efficient algorithm for parameter estimations of the RSV model.

Supplemental Environmental Assessment for the Proposed Construction of Personally Owned Vehicle (POV) Parking for 113th Wing, District of Columbia Air National Guard Joint Base Andrews-Naval Facility, Washington, Prince George’s County, MD

DTIC Science & Technology

2013-05-01

Environment ( MDE ) and the Army Corps of Engineers, shows that this specific site is not developed. At this time, the site is covered by a mature mixed... MDE . During the EA development process, other alternative locations, as noted in paragraph 2.2, were reviewed under the requirements of the...DOD 2012 Unified Facilities Criteria. DOD Minimum Antiterrorism Standards for Buildings. UFC 4- 010-01. February 2012. MDE 2011 Maryland Non

Solvation of Na^+ in water from first-principles molecular dynamics

NASA Astrophysics Data System (ADS)

White, J. A.; Schwegler, E.; Galli, G.; Gygi, F.

2000-03-01

We have carried out ab initio molecular dynamics (MD) simulations of the Na^+ ion in water with an MD cell containing a single alkali ion and 53 water molecules. The electron-electron and electron-ion interactions were modeled by density functional theory with a generalized gradient approximation for the exchange-correlation functional. The computed radial distribution functions, coordination numbers, and angular distributions are consistent with available experimental data. The first solvation shell contains 5.2±0.6 water molecules, with some waters occasionally exchanging with those of the second shell. The computed Na^+ hydration number is larger than that from calculations for water clusters surrounding an Na^+ ion, but is consistent with that derived from x-ray measurements. Our results also indicate that the first hydration shell is better defined for Na^+ than for K^+ [1], as indicated by the first minimum in the Na-O pair distribution function. [1] L.M. Ramaniah, M. Bernasconi, and M. Parrinello, J. Chem. Phys. 111, 1587 (1999). This work was performed for DOE under contract W-7405-ENG-48.

Regulating energy transfer of excited carriers and the case for excitation-induced hydrogen dissociation on hydrogenated graphene

PubMed Central

Bang, Junhyeok; Meng, Sheng; Sun, Yi-Yang; West, Damien; Wang, Zhiguo; Gao, Fei; Zhang, S. B.

2013-01-01

Understanding and controlling of excited carrier dynamics is of fundamental and practical importance, particularly in photochemistry and solar energy applications. However, theory of energy relaxation of excited carriers is still in its early stage. Here, using ab initio molecular dynamics (MD) coupled with time-dependent density functional theory, we show a coverage-dependent energy transfer of photoexcited carriers in hydrogenated graphene, giving rise to distinctively different ion dynamics. Graphene with sparsely populated H is difficult to dissociate due to inefficient transfer of the excitation energy into kinetic energy of the H. In contrast, H can easily desorb from fully hydrogenated graphane. The key is to bring down the H antibonding state to the conduction band minimum as the band gap increases. These results can be contrasted to those of standard ground-state MD that predict H in the sparse case should be much less stable than that in fully hydrogenated graphane. Our findings thus signify the importance of carrying out explicit electronic dynamics in excited-state simulations. PMID:23277576

49 CFR 192.735 - Compressor stations: Storage of combustible materials.

Code of Federal Regulations, 2010 CFR

2010-10-01

... SAFETY TRANSPORTATION OF NATURAL AND OTHER GAS BY PIPELINE: MINIMUM FEDERAL SAFETY STANDARDS Maintenance... buildings, must be stored a safe distance from the compressor building. (b) Aboveground oil or gasoline...

27 CFR 555.206 - Location of magazines.

Code of Federal Regulations, 2013 CFR

2013-04-01

... in the table of distances for storage of explosive materials in § 555.218. (2) Ammonium nitrate and... for the separation of ammonium nitrate and blasting agents in § 555.220. However, the minimum...

27 CFR 555.206 - Location of magazines.

Code of Federal Regulations, 2014 CFR

2014-04-01

... in the table of distances for storage of explosive materials in § 555.218. (2) Ammonium nitrate and... for the separation of ammonium nitrate and blasting agents in § 555.220. However, the minimum...

27 CFR 555.206 - Location of magazines.

Code of Federal Regulations, 2011 CFR

2011-04-01

... in the table of distances for storage of explosive materials in § 555.218. (2) Ammonium nitrate and... for the separation of ammonium nitrate and blasting agents in § 555.220. However, the minimum...

27 CFR 555.206 - Location of magazines.

Code of Federal Regulations, 2012 CFR

2012-04-01

... in the table of distances for storage of explosive materials in § 555.218. (2) Ammonium nitrate and... for the separation of ammonium nitrate and blasting agents in § 555.220. However, the minimum...

Dual tasking negatively impacts obstacle avoidance abilities in post-stroke individuals with visuospatial neglect: Task complexity matters!

PubMed

Aravind, Gayatri; Lamontagne, Anouk

2017-01-01

Persons with perceptual-attentional deficits due to visuospatial neglect (VSN) after a stroke are at a risk of collisions while walking in the presence of moving obstacles. The attentional burden of performing a dual-task may further compromise their obstacle avoidance performance, putting them at a greater risk of collisions. The objective of this study was to compare the ability of persons with (VSN+) and without VSN (VSN-) to dual task while negotiating moving obstacles. Twenty-six stroke survivors (13 VSN+, 13 VSN-) were assessed on their ability to (a) negotiate moving obstacles while walking (locomotor single task); (b) perform a pitch-discrimination task (cognitive single task) and (c) simultaneously perform the walking and cognitive tasks (dual task). We compared the groups on locomotor (collision rates, minimum distance from obstacle and onset of strategies) and cognitive (error rates) outcomes. For both single and dual task walking, VSN+ individuals showed higher collision rates compared to VSN- individuals. Dual tasking caused deterioration of locomotor (more collisions, delayed onset and smaller minimum distances) and cognitive performances (higher error rate) in VSN+ individuals. Contrastingly, VSN- individuals maintained collision rates, increased minimum distance, but showed more cognitive errors, prioritizing their locomotor performance. Individuals with VSN demonstrate cognitive-locomotor interference under dual task conditions, which could severely compromise safety when ambulating in community environments and may explain the poor recovery of independent community ambulation in these individuals.

Nanotribological behavior analysis of graphene/metal nanocomposites via MD simulations: New concepts and underlying mechanisms

NASA Astrophysics Data System (ADS)

Montazeri, A.; Mobarghei, A.

2018-04-01

In this article, we report a series of MD-based nanoindentation tests aimed to examine the nanotribological characteristics of metal-based nanocomposites in the presence of graphene sheets. To evaluate the effects of graphene/matrix interactions on the results, nickel and copper are selected as metals having strong and weak interactions with graphene, respectively. Consequently, the influence of graphene layers sliding and their distance from the sample surface on the nanoindentation outputs is thoroughly examined. Additionally, the temperature dependence of the results is deeply investigated with emphasis on the underlying mechanisms. To verify the accuracy of nanoindentation outputs, results of this method are compared with the data obtained via the tensile test. It is concluded that the nanoindentation results are closer to the values obtained by means of experimental setups. Employing these numerical-based experiments enables us to perform parametric studies to find out the dominant factors affecting the nanotribological behavior of these nanocomposites at the atomic-scale.

Discrimination of selected species of pathogenic bacteria using near-infrared Raman spectroscopy and principal components analysis

NASA Astrophysics Data System (ADS)

de Siqueira e Oliveira, Fernanda SantAna; Giana, Hector Enrique; Silveira, Landulfo

2012-10-01

A method, based on Raman spectroscopy, for identification of different microorganisms involved in bacterial urinary tract infections has been proposed. Spectra were collected from different bacterial colonies (Gram-negative: Escherichia coli, Klebsiella pneumoniae, Proteus mirabilis, Pseudomonas aeruginosa and Enterobacter cloacae, and Gram-positive: Staphylococcus aureus and Enterococcus spp.), grown on culture medium (agar), using a Raman spectrometer with a fiber Raman probe (830 nm). Colonies were scraped from the agar surface and placed on an aluminum foil for Raman measurements. After preprocessing, spectra were submitted to a principal component analysis and Mahalanobis distance (PCA/MD) discrimination algorithm. We found that the mean Raman spectra of different bacterial species show similar bands, and S. aureus was well characterized by strong bands related to carotenoids. PCA/MD could discriminate Gram-positive bacteria with sensitivity and specificity of 100% and Gram-negative bacteria with sensitivity ranging from 58 to 88% and specificity ranging from 87% to 99%.

How Does CeIII Nitrate Dissolve in a Protic Ionic Liquid? A Combined Molecular Dynamics and EXAFS Study.

PubMed

Serva, Alessandra; Migliorati, Valentina; Spezia, Riccardo; D'Angelo, Paola

2017-06-22

A diluted solution of Ce(NO 3 ) 3 in the protic ionic liquid (IL) ethylammonium nitrate (EAN) was investigated using molecular dynamics (MD) simulations and extended X-ray absorption fine structure (EXAFS) spectroscopy. For the first time polarizable effects were included in the MD force field to describe a heavy metal ion in a protic IL, but, unlike water, they were found to be unessential. The Ce III ion first solvation shell is formed by nitrate ions arranged in an icosahedral structure, and an equilibrium between monodentate and bidentate ligands is present in the solution. By combining distance and angular distribution functions it was possible to unambiguously identify this peculiar coordination geometry around the ions dissolved in solution. The metal ions are solvated within the polar domains of the EAN nanostructure and the dissolved salt induces almost no reorganization of the pre-existing structure of EAN upon solubilization. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Effect of vacancy defects on generalized stacking fault energy of fcc metals.

PubMed

Asadi, Ebrahim; Zaeem, Mohsen Asle; Moitra, Amitava; Tschopp, Mark A

2014-03-19

Molecular dynamics (MD) and density functional theory (DFT) studies were performed to investigate the influence of vacancy defects on generalized stacking fault (GSF) energy of fcc metals. MEAM and EAM potentials were used for MD simulations, and DFT calculations were performed to test the accuracy of different common parameter sets for MEAM and EAM potentials in predicting GSF with different fractions of vacancy defects. Vacancy defects were placed at the stacking fault plane or at nearby atomic layers. The effect of vacancy defects at the stacking fault plane and the plane directly underneath of it was dominant compared to the effect of vacancies at other adjacent planes. The effects of vacancy fraction, the distance between vacancies, and lateral relaxation of atoms on the GSF curves with vacancy defects were investigated. A very similar variation of normalized SFEs with respect to vacancy fractions were observed for Ni and Cu. MEAM potentials qualitatively captured the effect of vacancies on GSF.

Linking time-series of single-molecule experiments with molecular dynamics simulations by machine learning

PubMed Central

Matsunaga, Yasuhiro

2018-01-01

Single-molecule experiments and molecular dynamics (MD) simulations are indispensable tools for investigating protein conformational dynamics. The former provide time-series data, such as donor-acceptor distances, whereas the latter give atomistic information, although this information is often biased by model parameters. Here, we devise a machine-learning method to combine the complementary information from the two approaches and construct a consistent model of conformational dynamics. It is applied to the folding dynamics of the formin-binding protein WW domain. MD simulations over 400 μs led to an initial Markov state model (MSM), which was then "refined" using single-molecule Förster resonance energy transfer (FRET) data through hidden Markov modeling. The refined or data-assimilated MSM reproduces the FRET data and features hairpin one in the transition-state ensemble, consistent with mutation experiments. The folding pathway in the data-assimilated MSM suggests interplay between hydrophobic contacts and turn formation. Our method provides a general framework for investigating conformational transitions in other proteins. PMID:29723137

Linking time-series of single-molecule experiments with molecular dynamics simulations by machine learning.

PubMed

Matsunaga, Yasuhiro; Sugita, Yuji

2018-05-03

Single-molecule experiments and molecular dynamics (MD) simulations are indispensable tools for investigating protein conformational dynamics. The former provide time-series data, such as donor-acceptor distances, whereas the latter give atomistic information, although this information is often biased by model parameters. Here, we devise a machine-learning method to combine the complementary information from the two approaches and construct a consistent model of conformational dynamics. It is applied to the folding dynamics of the formin-binding protein WW domain. MD simulations over 400 μs led to an initial Markov state model (MSM), which was then "refined" using single-molecule Förster resonance energy transfer (FRET) data through hidden Markov modeling. The refined or data-assimilated MSM reproduces the FRET data and features hairpin one in the transition-state ensemble, consistent with mutation experiments. The folding pathway in the data-assimilated MSM suggests interplay between hydrophobic contacts and turn formation. Our method provides a general framework for investigating conformational transitions in other proteins. © 2018, Matsunaga et al.

L718Q mutant EGFR escapes covalent inhibition by stabilizing a non-reactive conformation of the lung cancer drug osimertinib† †Electronic supplementary information (ESI) available: pKa shift for Cys797; geometries of TSs identified with QM/MM calculations; analysis of the minimum free-energy path for Cys797 alkylation; analysis of MD replicas; convergence for US simulations; replica of simulation of Cys797 alkylation; conformational FESs obtained from each MD replica. See DOI: 10.1039/c7sc04761d

PubMed Central

Callegari, D.; Ranaghan, K. E.; Woods, C. J.; Minari, R.; Tiseo, M.; Mor, M.; Mulholland, A. J.

2018-01-01

Osimertinib is a third-generation inhibitor approved for the treatment of non-small cell lung cancer. It overcomes resistance to first-generation inhibitors by incorporating an acrylamide group which alkylates Cys797 of EGFR T790M. The mutation of a residue in the P-loop (L718Q) was shown to cause resistance to osimertinib, but the molecular mechanism of this process is unknown. Here, we investigated the inhibitory process for EGFR T790M (susceptible to osimertinib) and EGFR T790M/L718Q (resistant to osimertinib), by modelling the chemical step (i.e., alkylation of Cys797) using QM/MM simulations and the recognition step by MD simulations coupled with free-energy calculations. The calculations indicate that L718Q has a negligible impact on both the activation energy for Cys797 alkylation and the free-energy of binding for the formation of the non-covalent complex. The results show that Gln718 affects the conformational space of the EGFR–osimertinib complex, stabilizing a conformation of acrylamide which prevents reaction with Cys797. PMID:29732058

Contributions of long-distance dispersal to population growth in colonising Pinus ponderosa populations.

PubMed

Lesser, Mark R; Jackson, Stephen T

2013-03-01

Long-distance dispersal is an integral part of plant species migration and population development. We aged and genotyped 1125 individuals in four disjunct populations of Pinus ponderosa that were initially established by long-distance dispersal in the 16th and 17th centuries. Parentage analysis was used to determine if individuals were the product of local reproductive events (two parents present), long-distance pollen dispersal (one parent present) or long-distance seed dispersal (no parents present). All individuals established in the first century at each site were the result of long-distance dispersal. Individuals reproduced at younger ages with increasing age of the overall population. These results suggest Allee effects, where populations were initially unable to expand on their own, and were dependent on long-distance dispersal to overcome a minimum-size threshold. Our results demonstrate that long-distance dispersal was not only necessary for initial colonisation but also to sustain subsequent population growth during early phases of expansion. © 2012 Blackwell Publishing Ltd/CNRS.

New method for estimating low-earth-orbit collision probabilities

NASA Technical Reports Server (NTRS)

Vedder, John D.; Tabor, Jill L.

1991-01-01

An unconventional but general method is described for estimating the probability of collision between an earth-orbiting spacecraft and orbital debris. This method uses a Monte Caralo simulation of the orbital motion of the target spacecraft and each discrete debris object to generate an empirical set of distances, each distance representing the separation between the spacecraft and the nearest debris object at random times. Using concepts from the asymptotic theory of extreme order statistics, an analytical density function is fitted to this set of minimum distances. From this function, it is possible to generate realistic collision estimates for the spacecraft.

Application of up-sampling and resolution scaling to Fresnel reconstruction of digital holograms.

PubMed

Williams, Logan A; Nehmetallah, Georges; Aylo, Rola; Banerjee, Partha P

2015-02-20

Fresnel transform implementation methods using numerical preprocessing techniques are investigated in this paper. First, it is shown that up-sampling dramatically reduces the minimum reconstruction distance requirements and allows maximal signal recovery by eliminating aliasing artifacts which typically occur at distances much less than the Rayleigh range of the object. Second, zero-padding is employed to arbitrarily scale numerical resolution for the purpose of resolution matching multiple holograms, where each hologram is recorded using dissimilar geometric or illumination parameters. Such preprocessing yields numerical resolution scaling at any distance. Both techniques are extensively illustrated using experimental results.

The Variance of Solar Wind Magnetic Fluctuations: Solutions and Further Puzzles

NASA Technical Reports Server (NTRS)

Roberts, D. A.; Goldstein, M. L.

2006-01-01

We study the dependence of the variance directions of the magnetic field in the solar wind as a function of scale, radial distance, and Alfvenicity. The study resolves the question of why different studies have arrived at widely differing values for the maximum to minimum power (approximately equal to 3:1 up to approximately equal to 20:1). This is due to the decreasing anisotropy with increasing time interval chosen for the variance, and is a direct result of the "spherical polarization" of the waves which follows from the near constancy of |B|. The reason for the magnitude preserving evolution is still unresolved. Moreover, while the long-known tendency for the minimum variance to lie along the mean field also follows from this view (as shown by Barnes many years ago), there is no theory for why the minimum variance follows the field direction as the Parker angle changes. We show that this turning is quite generally true in Alfvenic regions over a wide range of heliocentric distances. The fact that nonAlfvenic regions, while still showing strong power anisotropies, tend to have a much broader range of angles between the minimum variance and the mean field makes it unlikely that the cause of the variance turning is to be found in a turbulence mechanism. There are no obvious alternative mechanisms, leaving us with another intriguing puzzle.

Ionic liquid induced dehydration and domain closure in lysozyme: FCS and MD simulation

NASA Astrophysics Data System (ADS)

Ghosh, Shirsendu; Parui, Sridip; Jana, Biman; Bhattacharyya, Kankan

2015-09-01

Effect of a room temperature ionic liquid (RTIL, [pmim][Br]) on the structure and dynamics of the protein, lysozyme, is investigated by fluorescence correlation spectroscopy (FCS) and molecular dynamic (MD) simulation. The FCS data indicate that addition of the RTIL ([pmim][Br]) leads to reduction in size and faster conformational dynamics of the protein. The hydrodynamic radius (rH) of lysozyme decreases from 18 Å in 0 M [pmim][Br] to 11 Å in 1.5 M [pmim][Br] while the conformational relaxation time decreases from 65 μs to 5 μs. Molecular origin of the collapse (size reduction) of lysozyme in aqueous RTIL is analyzed by MD simulation. The radial distribution function of water, RTIL cation, and RTIL anion from protein clearly indicates that addition of RTIL causes replacement of interfacial water by RTIL cation ([pmim]+) from the first solvation layer of the protein providing a comparatively dehydrated environment. This preferential solvation of the protein by the RTIL cation extends up to ˜30 Å from the protein surface giving rise to a nanoscopic cage of overall radius 42 Å. In the nanoscopic cage of the RTIL (42 Å), volume fraction of the protein (radius 12 Å) is only about 2%. RTIL anion does not show any preferential solvation near protein surface. Comparison of effective radius obtained from simulation and from FCS data suggests that the "dry" protein (radius 12 Å) alone diffuses in a nanoscopic cage of RTIL (radius 42 Å). MD simulation further reveals a decrease in distance ("domain closure") between the two domains (alpha and beta) of the protein leading to a more compact structure compared to that in the native state.

Ionic liquid induced dehydration and domain closure in lysozyme: FCS and MD simulation.

PubMed

Ghosh, Shirsendu; Parui, Sridip; Jana, Biman; Bhattacharyya, Kankan

2015-09-28

Effect of a room temperature ionic liquid (RTIL, [pmim][Br]) on the structure and dynamics of the protein, lysozyme, is investigated by fluorescence correlation spectroscopy (FCS) and molecular dynamic (MD) simulation. The FCS data indicate that addition of the RTIL ([pmim][Br]) leads to reduction in size and faster conformational dynamics of the protein. The hydrodynamic radius (rH) of lysozyme decreases from 18 Å in 0 M [pmim][Br] to 11 Å in 1.5 M [pmim][Br] while the conformational relaxation time decreases from 65 μs to 5 μs. Molecular origin of the collapse (size reduction) of lysozyme in aqueous RTIL is analyzed by MD simulation. The radial distribution function of water, RTIL cation, and RTIL anion from protein clearly indicates that addition of RTIL causes replacement of interfacial water by RTIL cation ([pmim](+)) from the first solvation layer of the protein providing a comparatively dehydrated environment. This preferential solvation of the protein by the RTIL cation extends up to ∼30 Å from the protein surface giving rise to a nanoscopic cage of overall radius 42 Å. In the nanoscopic cage of the RTIL (42 Å), volume fraction of the protein (radius 12 Å) is only about 2%. RTIL anion does not show any preferential solvation near protein surface. Comparison of effective radius obtained from simulation and from FCS data suggests that the "dry" protein (radius 12 Å) alone diffuses in a nanoscopic cage of RTIL (radius 42 Å). MD simulation further reveals a decrease in distance ("domain closure") between the two domains (alpha and beta) of the protein leading to a more compact structure compared to that in the native state.

Do school classrooms meet the visual requirements of children and recommended vision standards?

PubMed

Negiloni, Kalpa; Ramani, Krishna Kumar; Sudhir, Rachapalle Reddi

2017-01-01

Visual demands of school children tend to vary with diverse classroom environments. The study aimed to evaluate the distance and near Visual Acuity (VA) demand in Indian school classrooms and their comparison with the recommended vision standards. The distance and near VA demands were assessed in 33 classrooms (grades 4 to 12) of eight schools. The VA threshold demand relied on the smallest size of distance and near visual task material and viewing distance. The logMAR equivalents of minimum VA demand at specific seating positions (desk) and among different grades were evaluated. The near threshold was converted into actual near VA demand by including the acuity reserve. The existing dimensions of chalkboard and classroom, gross area in a classroom per student and class size in all the measured classrooms were compared to the government recommended standards. In 33 classrooms assessed (35±10 students per room), the average distance and near logMAR VA threshold demand was 0.31±0.17 and 0.44±0.14 respectively. The mean distance VA demand (minimum) in front desk position was 0.56±0.18 logMAR. Increased distance threshold demand (logMAR range -0.06, 0.19) was noted in 7 classrooms (21%). The mean VA demand in grades 4 to 8 and grades 9 to 12 was 0.35±0.16 and 0.24±0.16 logMAR respectively and the difference was not statistically significant (p = 0.055). The distance from board to front desk was greater than the recommended standard of 2.2m in 27 classrooms (82%). The other measured parameters were noted to be different from the proposed standards in majority of the classrooms. The study suggests the inclusion of task demand assessment in school vision screening protocol to provide relevant guidance to school authorities. These findings can serve as evidence to accommodate children with mild to moderate visual impairment in the regular classrooms.

Optimizing the Launch of a Projectile to Hit a Target

NASA Astrophysics Data System (ADS)

Mungan, Carl E.

2017-12-01

Some teenagers are exploring the outer perimeter of a castle. They notice a spy hole in its wall, across the moat a horizontal distance x and vertically up the wall a distance y. They decide to throw pebbles at the hole. One girl wants to use physics to throw with the minimum speed necessary to hit the hole. What is the required launch speed v and launch angle θ above the horizontal?

Validation of the UNC OCT Index for the Diagnosis of Early Glaucoma

PubMed Central

Lee, Gary; Budenz, Donald L.; Warren, Joshua L.; Wall, Michael; Artes, Paul H.; Callan, Thomas M.; Flanagan, John G.

2018-01-01

Purpose To independently validate the performance of the University of North Carolina Optical Coherence Tomography (UNC OCT) Index in diagnosing and predicting early glaucoma. Methods Data of 118 normal subjects (118 eyes) and 96 subjects (96 eyes) with early glaucoma defined as visual field mean deviation (MD) greater than −4 decibels (dB), aged 40 to 80 years, and who were enrolled in the Full-Threshold Testing Size III, V, VI comparison study were used in this study. CIRRUS OCT average and quadrants' retinal nerve fiber layer (RNFL); optic disc vertical cup-to-disc ratio (VCDR), cup-to-disc area ratio, and rim area; and average, minimum, and six sectoral ganglion cell-inner plexiform layer (GCIPL) measurements were run through the UNC OCT Index algorithm. Area under the receiver operating characteristic curve (AUC) and sensitivities at 95% and 99% specificity were calculated and compared between single parameters and the UNC OCT Index. Results Mean age was 60.1 ± 11.0 years for normal subjects and 66.5 ± 8.1 years for glaucoma patients (P < 0.001). MD was 0.29 ± 1.04 dB and −1.30 ± 1.35 dB in normal and glaucomatous eyes (P < 0.001), respectively. The AUC of the UNC OCT Index was 0.96. The best single metrics when compared to the UNC OCT Index were VCDR (0.93, P = 0.054), average RNFL (0.92, P = 0.014), and minimum GCIPL (0.91, P = 0.009). The sensitivities at 95% and 99% specificity were 85.4% and 76.0% (UNC OCT Index), 71.9% and 62.5% (VCDR, all P < 0.001), 64.6% and 53.1% (average RNFL, all P < 0.001), and 66.7% and 58.3% (minimum GCIPL, all P < 0.001), respectively. Conclusions The findings confirm that the UNC OCT Index may provide improved diagnostic perforce over that of single OCT parameters and may be a good tool for detection of early glaucoma. Translational Relevance The UNC OCT Index algorithm may be incorporated easily into routine clinical practice and be useful for detecting early glaucoma. PMID:29629238

Validation of the UNC OCT Index for the Diagnosis of Early Glaucoma.

PubMed

Mwanza, Jean-Claude; Lee, Gary; Budenz, Donald L; Warren, Joshua L; Wall, Michael; Artes, Paul H; Callan, Thomas M; Flanagan, John G

2018-04-01

To independently validate the performance of the University of North Carolina Optical Coherence Tomography (UNC OCT) Index in diagnosing and predicting early glaucoma. Data of 118 normal subjects (118 eyes) and 96 subjects (96 eyes) with early glaucoma defined as visual field mean deviation (MD) greater than -4 decibels (dB), aged 40 to 80 years, and who were enrolled in the Full-Threshold Testing Size III, V, VI comparison study were used in this study. CIRRUS OCT average and quadrants' retinal nerve fiber layer (RNFL); optic disc vertical cup-to-disc ratio (VCDR), cup-to-disc area ratio, and rim area; and average, minimum, and six sectoral ganglion cell-inner plexiform layer (GCIPL) measurements were run through the UNC OCT Index algorithm. Area under the receiver operating characteristic curve (AUC) and sensitivities at 95% and 99% specificity were calculated and compared between single parameters and the UNC OCT Index. Mean age was 60.1 ± 11.0 years for normal subjects and 66.5 ± 8.1 years for glaucoma patients ( P < 0.001). MD was 0.29 ± 1.04 dB and -1.30 ± 1.35 dB in normal and glaucomatous eyes ( P < 0.001), respectively. The AUC of the UNC OCT Index was 0.96. The best single metrics when compared to the UNC OCT Index were VCDR (0.93, P = 0.054), average RNFL (0.92, P = 0.014), and minimum GCIPL (0.91, P = 0.009). The sensitivities at 95% and 99% specificity were 85.4% and 76.0% (UNC OCT Index), 71.9% and 62.5% (VCDR, all P < 0.001), 64.6% and 53.1% (average RNFL, all P < 0.001), and 66.7% and 58.3% (minimum GCIPL, all P < 0.001), respectively. The findings confirm that the UNC OCT Index may provide improved diagnostic perforce over that of single OCT parameters and may be a good tool for detection of early glaucoma. The UNC OCT Index algorithm may be incorporated easily into routine clinical practice and be useful for detecting early glaucoma.

European National Society Cardiovascular Journals

PubMed Central

Alfonso, F.; Ambrosio, G.; Pinto, F.J.; van der Wall, E.E.

2008-01-01

Anesti Kondili MD, Djamaleddine Nibouche MD, Karlen Adamyan MD, Kurt Huber MD, Hugo Ector MD, Izet Masic MD, Rumiana Tarnovska MD, Mario Ivanusa MD, Vladimír Stane˘k MD, Jørgen Videbæk MD, Mohamed Hamed MD, Alexandras Laucevicius MD, Pirjo Mustonen MD, Jean-Yves Artigou MD, Ariel Cohen MD, Mamanti Rogava MD, Michael Böhm MD, Eckart Fleck MD, Gerd Heusch MD, Rainer Klawki MD, Panos Vardas MD, Christodoulos Stefanadis MD, József Tenczer MD, Massimo Chiariello MD, Aleksandras Laucevicius MD, Joseph Elias MD, Halima Benjelloun MD, Olaf Rødevand MD, Piotr Kul/akowski MD, Edvard Apetrei MD, Victor A. Lusov MD, Rafael G. Oganov MD, Velibor Obradovic MD, Gabriel Kamensky MD, Miran F. Kenda MD, Christer Höglund MD, Thomas F. Lüscher MD, René Lerch MD, Moufid Jokhadar MD, Habib Haouala MD, Vedat Sansoy MD, Valentin Shumakov MD, Adam Timmis MD. (European National Society Cardiovascular Journals Editors, see Appendix for complete affiliations) PMID:18665206

Lead residues in eastern tent caterpillars (Malacosoma americanum) and their host plant (Prunus serotina) close to a major highway

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beyer, W.N.; Moore, J.

1980-02-01

Eastern tent caterpillars, Malacosoma americanum (F.) (Lepidoptera: Lasiocampidae), and leaves of their host plant, black cherry, Prunus serotina Ehrh., were collected in May, 1978, at various distances from the Baltimore-Washington Parkway, Prince George's Co., MD, and were analyzed for lead by atomic absorption spectrophotometry. Caterpillars collected within 10 m of the parkway contained 7.1 to 7.4 ppM lead (dry weight). Caterpillars collected at greater distances from the parkway and from a control area had lead concentrations ca. half as high (2.6 to 5.3 ppM). Lead concentrations in caterpillars averaged 76% as high as those in leaves and were much lowermore » than concentrations that have been reported in some roadside soil and litter invertebrates.« less

Decomposition of Proteins into Dynamic Units from Atomic Cross-Correlation Functions.

PubMed

Calligari, Paolo; Gerolin, Marco; Abergel, Daniel; Polimeno, Antonino

2017-01-10

In this article, we present a clustering method of atoms in proteins based on the analysis of the correlation times of interatomic distance correlation functions computed from MD simulations. The goal is to provide a coarse-grained description of the protein in terms of fewer elements that can be treated as dynamically independent subunits. Importantly, this domain decomposition method does not take into account structural properties of the protein. Instead, the clustering of protein residues in terms of networks of dynamically correlated domains is defined on the basis of the effective correlation times of the pair distance correlation functions. For these properties, our method stands as a complementary analysis to the customary protein decomposition in terms of quasi-rigid, structure-based domains. Results obtained for a prototypal protein structure illustrate the approach proposed.

Probing Silica-Biomolecule Interactions by Solid-State NMR and Molecular Dynamics Simulations.

PubMed

Brückner, Stephan Ingmar; Donets, Sergii; Dianat, Arezoo; Bobeth, Manfred; Gutiérrez, Rafael; Cuniberti, Gianaurelio; Brunner, Eike

2016-11-08

Understanding the molecular interactions between inorganic phases such as silica and organic material is fundamental for chromatographic applications, for tailoring silica-enzyme interactions, and for elucidating the mechanisms of biomineralization. The formation, structure, and properties of the organic/inorganic interface is crucial in this context. Here, we investigate the interaction of selectively 13 C-labeled choline with 29 Si-labeled monosilicic acid/silica at the molecular level. Silica/choline nanocomposites were analyzed by solid-state NMR spectroscopy in combination with extended molecular dynamics (MD) simulations to understand the silica/organic interface. Cross-polarization magic angle spinning (CP MAS)-based NMR experiments like 1 H- 13 C CP-REDOR (rotational-echo double resonance), 1 H- 13 C HETCOR (heteronuclear correlation), and 1 H- 29 Si- 1 H double CP are employed to determine spatial parameters. The measurement of 29 Si- 13 C internuclear distances for selectively 13 C-labeled choline provides an experimental parameter that allows the direct verification of MD simulations. Atomistic modeling using classical MD methodologies is performed using the INTERFACE force field. The modeling results are in excellent agreement with the experimental data and reveal the relevant molecular conformations as well as the nature and interplay of the interactions between the choline cation and the silica surface. Electrostatic interactions and hydrogen bonding are both important and depend strongly on the hydration level as well as the charge state of the silica surface.

Computational Design of Apolipoprotein E4 Inhibitors for Alzheimer's Disease Therapy from Traditional Chinese Medicine

PubMed Central

Huang, Hung-Jin; Chen, Hsin-Yi; Lee, Cheng-Chun

2014-01-01

Apolipoprotein E4 (Apo E4) is the major genetic risk factor in the causation of Alzheimer's disease (AD). In this study we utilize virtual screening of the world's largest traditional Chinese medicine (TCM) database and investigate potential compounds for the inhibition of ApoE4. We present the top three TCM candidates: Solapalmitine, Isodesacetyluvaricin, and Budmunchiamine L5 for further investigation. Dynamics analysis and molecular dynamics (MD) simulation were used to simulate protein-ligand complexes for observing the interactions and protein variations. Budmunchiamine L5 did not have the highest score from virtual screening; however, the dynamics pose is similar to the initial docking pose after MD simulation. Trajectory analysis reveals that Budmunchiamine L5 was stable over all simulation times. The migration distance of Budmunchiamine L5 illustrates that docked ligands are not variable from the initial docked site. Interestingly, Arg158 was observed to form H-bonds with Budmunchiamine L5 in the docking pose and MD snapshot, which indicates that the TCM compounds could stably bind to ApoE4. Our results show that Budmunchiamine L5 has good absorption, blood brain barrier (BBB) penetration, and less toxicity according to absorption, distribution, metabolism, excretion, and toxicity (ADMET) prediction and could, therefore, be safely used for developing novel ApoE4 inhibitors. PMID:24967370

The Free Energy Landscape of Pseudorotation in 3′–5′ and 2′–5′ Linked Nucleic Acids

PubMed Central

2014-01-01

The five-membered furanose ring is a central component of the chemical structure of biological nucleic acids. The conformations of the furanose ring can be analytically described using the concept of pseudorotation, and for RNA and DNA they are dominated by the C2′-endo and C3′-endo conformers. While the free energy difference between these two conformers can be inferred from NMR measurements, a free energy landscape of the complete pseudorotation cycle of nucleic acids in solution has remained elusive. Here, we describe a new free energy calculation method for molecular dynamics (MD) simulations using the two pseudorotation parameters directly as the collective variables. To validate our approach, we calculated the free energy surface of ribose pseudorotation in guanosine and 2′-deoxyguanosine. The calculated free energy landscape reveals not only the relative stability of the different pseudorotation conformers, but also the main transition path between the stable conformations. Applying this method to a standard A-form RNA duplex uncovered the expected minimum at the C3′-endo state. However, at a 2′–5′ linkage, the minimum shifts to the C2′-endo conformation. The free energy of the C3′-endo conformation is 3 kcal/mol higher due to a weaker hydrogen bond and a reduced base stacking interaction. Unrestrained MD simulations suggest that the conversion from C3′-endo to C2′-endo and vice versa is on the nanosecond and microsecond time scale, respectively. These calculations suggest that 2′–5′ linkages may enable folded RNAs to sample a wider spectrum of their pseudorotation conformations. PMID:24499340

Vertical oxygen minimum zone oscillations since 20 ka in Santa Barbara Basin: A benthic foraminiferal community perspective

NASA Astrophysics Data System (ADS)

Moffitt, Sarah E.; Hill, Tessa M.; Ohkushi, Kenichi; Kennett, James P.; Behl, Richard J.

2014-01-01

we present a history of deoxygenation of upper intermediate waters during the last deglaciation from Santa Barbara Basin (SBB), based on quantitative analyses of benthic foraminiferal assemblages, from a new shallow piston core above basin sill depth (MV0811-15JC, 418 m), and previously described sequences in the deeper basin (MD02-2504, 481 m and MD02-2503, 570 m). We document a 152 m depth transect of benthic foraminiferal assemblages to extract changing community structure (density, diversity, and evenness) and improve paleoenvironmental interpretation of late Quaternary vertical oscillations in the upper boundary of the oxygen minimum zone (OMZ). Close interaction between changes in open margin OMZ and that of the restricted SBB is documented using these quantitative techniques. MV0811-15JC, while being unlaminated, contains strongly hypoxic foraminiferal assemblages (including species Bolivina tumida and Nonionella stella), coeval with preserved sediment laminations in the deeper cores. Last Glacial Maximum (LGM) assemblages across this transect contained oxic fauna and high diversity. At 14.7 ka, glacial termination IA, hypoxic benthic fauna appeared across the transect, recording hypoxic waters (<0.5 ml L-1) < 300 m from the ocean surface. Bølling/Allerød (B/A) assemblages uniquely stand out in the record, exhibited by low density, diversity, and evenness, and taxonomic composition reflecting extreme and stressful hypoxia and methane-rich environments. Younger Dryas assemblages were diverse and composed of oxic fauna, similar to LGM assemblages. Termination IB initiated another deoxygenation shift, followed by OMZ-associated faunal and density patterns. This analysis strengthens the quantitative assessment of oxygen concentrations involved in deglacial OMZ change and reveals the unexpected, remarkable shallowness of OMZ influence during the B/A.

The minimum test battery to screen for binocular vision anomalies: report 3 of the BAND study.

PubMed

Hussaindeen, Jameel Rizwana; Rakshit, Archayeeta; Singh, Neeraj Kumar; Swaminathan, Meenakshi; George, Ronnie; Kapur, Suman; Scheiman, Mitchell; Ramani, Krishna Kumar

2018-03-01

This study aims to report the minimum test battery needed to screen non-strabismic binocular vision anomalies (NSBVAs) in a community set-up. When large numbers are to be screened we aim to identify the most useful test battery when there is no opportunity for a more comprehensive and time-consuming clinical examination. The prevalence estimates and normative data for binocular vision parameters were estimated from the Binocular Vision Anomalies and Normative Data (BAND) study, following which cut-off estimates and receiver operating characteristic curves to identify the minimum test battery have been plotted. In the receiver operating characteristic phase of the study, children between nine and 17 years of age were screened in two schools in the rural arm using the minimum test battery, and the prevalence estimates with the minimum test battery were found. Receiver operating characteristic analyses revealed that near point of convergence with penlight and red filter (> 7.5 cm), monocular accommodative facility (< 10 cycles per minute), and the difference between near and distance phoria (> 1.25 prism dioptres) were significant factors with cut-off values for best sensitivity and specificity. This minimum test battery was applied to a cohort of 305 children. The mean (standard deviation) age of the subjects was 12.7 (two) years with 121 males and 184 females. Using the minimum battery of tests obtained through the receiver operating characteristic analyses, the prevalence of NSBVAs was found to be 26 per cent. Near point of convergence with penlight and red filter > 10 cm was found to have the highest sensitivity (80 per cent) and specificity (73 per cent) for the diagnosis of convergence insufficiency. For the diagnosis of accommodative infacility, monocular accommodative facility with a cut-off of less than seven cycles per minute was the best predictor for screening (92 per cent sensitivity and 90 per cent specificity). The minimum test battery of near point of convergence with penlight and red filter, difference between distance and near phoria, and monocular accommodative facility yield good sensitivity and specificity for diagnosis of NSBVAs in a community set-up. © 2017 Optometry Australia.

Nucleation theory with delayed interactions: An application to the early stages of the receptor-mediated adhesion/fusion kinetics of lipid vesicles

NASA Astrophysics Data System (ADS)

Raudino, Antonio; Pannuzzo, Martina

2010-01-01

A semiquantitative theory aimed to describe the adhesion kinetics between soft objects, such as living cells or vesicles, has been developed. When rigid bodies are considered, the adhesion kinetics is successfully described by the classical Derjaguin, Landau, Verwey, and Overbeek (DLVO) picture, where the energy profile of two approaching bodies is given by a two asymmetrical potential wells separated by a barrier. The transition probability from the long-distance to the short-distance minimum defines the adhesion rate. Conversely, soft bodies might follow a different pathway to reach the short-distance minimum: thermally excited fluctuations give rise to local protrusions connecting the approaching bodies. These transient adhesion sites are stabilized by short-range adhesion forces (e.g., ligand-receptor interactions between membranes brought at contact distance), while they are destabilized both by repulsive forces and by the elastic deformation energy. Above a critical area of the contact site, the adhesion forces prevail: the contact site grows in size until the complete adhesion of the two bodies inside a short-distance minimum is attained. This nucleation mechanism has been developed in the framework of a nonequilibrium Fokker-Planck picture by considering both the adhesive patch growth and dissolution processes. In addition, we also investigated the effect of the ligand-receptor pairing kinetics at the adhesion site in the time course of the patch expansion. The ratio between the ligand-receptor pairing kinetics and the expansion rate of the adhesion site is of paramount relevance in determining the overall nucleation rate. The theory enables one to self-consistently include both thermodynamics (energy barrier height) and dynamic (viscosity) parameters, giving rise in some limiting cases to simple analytical formulas. The model could be employed to rationalize fusion kinetics between vesicles, provided the short-range adhesion transition is the rate-limiting step to the whole adhesion process. Approximate relationships between the experimental fusion rates reported in the literature and parameters such as membrane elastic bending modulus, repulsion strength, temperature, osmotic forces, ligand-receptor binding energy, solvent and membrane viscosities are satisfactory explained by our model. The present results hint a possible role of the initial long-distance→short-distance transition in determining the whole fusion kinetics.

U S Navy Diving Manual. Volume 2. Mixed-Gas Diving. Revision 1.

DTIC Science & Technology

1981-07-01

has been soaked in a solution of portant aspects of underwater physics and physiology caustic potash. This chemical absorbed the carbon as they...between the diver’s breathing passages and the circuit must be of minimum volume minimum of caustic fumes. Water produced by the to preclude deadspace and...strongly react with water to pro- space around the absorbent bed to reduce the gas duce caustic fumes and cannot be used in UBA’s. flow distance. The

Maximum and minimum return losses from a passive two-port network terminated with a mismatched load

NASA Technical Reports Server (NTRS)

Otoshi, T. Y.

1993-01-01

This article presents an analytical method for determining the exact distance a load is required to be offset from a passive two-port network to obtain maximum or minimum return losses from the terminated two-port network. Equations are derived in terms of two-port network S-parameters and load reflection coefficient. The equations are useful for predicting worst-case performances of some types of networks that are terminated with offset short-circuit loads.

Geometric characterization of separability and entanglement in pure Gaussian states by single-mode unitary operations

NASA Astrophysics Data System (ADS)

Adesso, Gerardo; Giampaolo, Salvatore M.; Illuminati, Fabrizio

2007-10-01

We present a geometric approach to the characterization of separability and entanglement in pure Gaussian states of an arbitrary number of modes. The analysis is performed adapting to continuous variables a formalism based on single subsystem unitary transformations that has been recently introduced to characterize separability and entanglement in pure states of qubits and qutrits [S. M. Giampaolo and F. Illuminati, Phys. Rev. A 76, 042301 (2007)]. In analogy with the finite-dimensional case, we demonstrate that the 1×M bipartite entanglement of a multimode pure Gaussian state can be quantified by the minimum squared Euclidean distance between the state itself and the set of states obtained by transforming it via suitable local symplectic (unitary) operations. This minimum distance, corresponding to a , uniquely determined, extremal local operation, defines an entanglement monotone equivalent to the entropy of entanglement, and amenable to direct experimental measurement with linear optical schemes.

Analysis of the minimum swerving distance for the development of a motorcycle autonomous braking system.

PubMed

Giovannini, Federico; Savino, Giovanni; Pierini, Marco; Baldanzini, Niccolò

2013-10-01

In the recent years the autonomous emergency brake (AEB) was introduced in the automotive field to mitigate the injury severity in case of unavoidable collisions. A crucial element for the activation of the AEB is to establish when the obstacle is no longer avoidable by lateral evasive maneuvers (swerving). In the present paper a model to compute the minimum swerving distance needed by a powered two-wheeler (PTW) to avoid the collision against a fixed obstacle, named last-second swerving model (Lsw), is proposed. The effectiveness of the model was investigated by an experimental campaign involving 12 volunteers riding a scooter equipped with a prototype autonomous emergency braking, named motorcycle autonomous emergency braking system (MAEB). The tests showed the performance of the model in evasive trajectory computation for different riding styles and fixed obstacles. Copyright © 2013 Elsevier Ltd. All rights reserved.

System and method employing a minimum distance and a load feature database to identify electric load types of different electric loads

DOEpatents

Lu, Bin; Yang, Yi; Sharma, Santosh K; Zambare, Prachi; Madane, Mayura A

2014-12-23

A method identifies electric load types of a plurality of different electric loads. The method includes providing a load feature database of a plurality of different electric load types, each of the different electric load types including a first load feature vector having at least four different load features; sensing a voltage signal and a current signal for each of the different electric loads; determining a second load feature vector comprising at least four different load features from the sensed voltage signal and the sensed current signal for a corresponding one of the different electric loads; and identifying by a processor one of the different electric load types by determining a minimum distance of the second load feature vector to the first load feature vector of the different electric load types of the load feature database.

In silico FRET from simulated dye dynamics

NASA Astrophysics Data System (ADS)

Hoefling, Martin; Grubmüller, Helmut

2013-03-01

Single molecule fluorescence resonance energy transfer (smFRET) experiments probe molecular distances on the nanometer scale. In such experiments, distances are recorded from FRET transfer efficiencies via the Förster formula, E=1/(1+(). The energy transfer however also depends on the mutual orientation of the two dyes used as distance reporter. Since this information is typically inaccessible in FRET experiments, one has to rely on approximations, which reduce the accuracy of these distance measurements. A common approximation is an isotropic and uncorrelated dye orientation distribution. To assess the impact of such approximations, we present the algorithms and implementation of a computational toolkit for the simulation of smFRET on the basis of molecular dynamics (MD) trajectory ensembles. In this study, the dye orientation dynamics, which are used to determine dynamic FRET efficiencies, are extracted from MD simulations. In a subsequent step, photons and bursts are generated using a Monte Carlo algorithm. The application of the developed toolkit on a poly-proline system demonstrated good agreement between smFRET simulations and experimental results and therefore confirms our computational method. Furthermore, it enabled the identification of the structural basis of measured heterogeneity. The presented computational toolkit is written in Python, available as open-source, applicable to arbitrary systems and can easily be extended and adapted to further problems. Catalogue identifier: AENV_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENV_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPLv3, the bundled SIMD friendly Mersenne twister implementation [1] is provided under the SFMT-License. No. of lines in distributed program, including test data, etc.: 317880 No. of bytes in distributed program, including test data, etc.: 54774217 Distribution format: tar.gz Programming language: Python, Cython, C (ANSI C99). Computer: Any (see memory requirements). Operating system: Any OS with CPython distribution (e.g. Linux, MacOSX, Windows). Has the code been vectorised or parallelized?: Yes, in Ref. [2], 4 CPU cores were used. RAM: About 700MB per process for the simulation setup in Ref. [2]. Classification: 16.1, 16.7, 23. External routines: Calculation of Rκ2-trajectories from GROMACS [3] MD trajectories requires the GromPy Python module described in Ref. [4] or a GROMACS 4.6 installation. The md2fret program uses a standard Python interpreter (CPython) v2.6+ and < v3.0 as well as the NumPy module. The analysis examples require the Matplotlib Python module. Nature of problem: Simulation and interpretation of single molecule FRET experiments. Solution method: Combination of force-field based molecular dynamics (MD) simulating the dye dynamics and Monte Carlo sampling to obtain photon statistics of FRET kinetics. Additional comments: !!!!! The distribution file for this program is over 50 Mbytes and therefore is not delivered directly when download or Email is requested. Instead a html file giving details of how the program can be obtained is sent. !!!!! Running time: A single run in Ref. [2] takes about 10 min on a Quad Core Intel Xeon CPU W3520 2.67GHz with 6GB physical RAM References: [1] M. Saito, M. Matsumoto, SIMD-oriented fast Mersenne twister: a 128-bit pseudorandom number generator, in: A. Keller, S. Heinrich, H. Niederreiter (Eds.), Monte Carlo and Quasi-Monte Carlo Methods 2006, Springer; Berlin, Heidelberg, 2008, pp. 607-622. [2] M. Hoefling, N. Lima, D. Hänni, B. Schuler, C. A. M. Seidel, H. Grubmüller, Structural heterogeneity and quantitative FRET efficiency distributions of polyprolines through a hybrid atomistic simulation and Monte Carlo approach, PLoS ONE 6 (5) (2011) e19791. [3] D. V. D. Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark, H. J. C. Berendsen, GROMACS: fast, flexible, and free., J Comput Chem 26 (16) (2005) 1701-1718. [4] R. Pool, A. Feenstra, M. Hoefling, R. Schulz, J. C. Smith, J. Heringa, Enabling grand-canonical Monte Carlo: Extending the flexibility of gromacs through the GromPy Python interface module, Journal of Chemical Theory and Computation 33 (12) (2012) 1207-1214.

Optimum nonparametric estimation of population density based on ordered distances

USGS Publications Warehouse

Patil, S.A.; Kovner, J.L.; Burnham, Kenneth P.

1982-01-01

The asymptotic mean and error mean square are determined for the nonparametric estimator of plant density by distance sampling proposed by Patil, Burnham and Kovner (1979, Biometrics 35, 597-604. On the basis of these formulae, a bias-reduced version of this estimator is given, and its specific form is determined which gives minimum mean square error under varying assumptions about the true probability density function of the sampled data. Extension is given to line-transect sampling.

Variation of z-height of the molecular clouds on the Galactic Plane

NASA Astrophysics Data System (ADS)

Lee, Y.; Stark, A. A.

2002-12-01

Using the Bell Laboratories Galactic plane in the J=1-0 transition of 13CO, (l, b) = (-5o to 117o, -1o to +1o), and cloud identification code, 13CO clouds have been identified and cataloged as a function of threshold temperature. Distance estimates to the identified clouds have been made with several criteria. Minimum and maximum distances to each identified cloud are determined from a set of all the possible distances of a cloud. Several physical parameters can be determined with distances, such as z-height [D sin (b)], CO luminosity, virial mass and so forth. We select the clouds with a ratio of maximum and minimum of CO luminosities less than 3. The number of selected clouds is 281 out of 1400 identified clouds with 1 K threshold temperature. These clouds are mostly located on the tangential positions in the inner Galaxy, and some are in the Outer Galaxy. It is found that the z-height of lower luminosity clouds (less massive clouds) is systimatically larger than that of high-luminosity clouds (more massive clouds). We claim that this is the first observational evidence of the z-height variation depending on the luminosities (or masses) of molecular clouds on the Galactic plane. Our results could be a basis explaining the formation mechanism of massive clouds, such as giant molecular clouds.

Minimization of municipal solid waste transportation route in West Jakarta using Tabu Search method

NASA Astrophysics Data System (ADS)

Chaerul, M.; Mulananda, A. M.

2018-04-01

Indonesia still adopts the concept of collect-haul-dispose for municipal solid waste handling and it leads to the queue of the waste trucks at final disposal site (TPA). The study aims to minimize the total distance of waste transportation system by applying a Transshipment model. In this case, analogous of transshipment point is a compaction facility (SPA). Small capacity of trucks collects the waste from waste temporary collection points (TPS) to the compaction facility which located near the waste generator. After compacted, the waste is transported using big capacity of trucks to the final disposal site which is located far away from city. Problem related with the waste transportation can be solved using Vehicle Routing Problem (VRP). In this study, the shortest distance of route from truck pool to TPS, TPS to SPA, and SPA to TPA was determined by using meta-heuristic methods, namely Tabu Search 2 Phases. TPS studied is the container type with total 43 units throughout the West Jakarta City with 38 units of Armroll truck with capacity of 10 m3 each. The result determines the assignment of each truck from the pool to the selected TPS, SPA and TPA with the total minimum distance of 2,675.3 KM. The minimum distance causing the total cost for waste transportation to be spent by the government also becomes minimal.

Extrapolation of Inter Domain Communications and Substrate Binding Cavity of Camel HSP70 1A: A Molecular Modeling and Dynamics Simulation Study

PubMed Central

Gupta, Saurabh; Rao, Atmakuri Ramakrishna; Varadwaj, Pritish Kumar; De, Sachinandan; Mohapatra, Trilochan

2015-01-01

Heat shock protein 70 (HSP70) is an important chaperone, involved in protein folding, refolding, translocation and complex remodeling reactions under normal as well as stress conditions. However, expression of HSPA1A gene in heat and cold stress conditions associates with other chaperons and perform its function. Experimental structure for Camel HSP70 protein (cHSP70) has not been reported so far. Hence, we constructed 3D models of cHSP70 through multi- template comparative modeling with HSP110 protein of S. cerevisiae (open state) and with HSP70 protein of E. coli 70kDa DnaK (close state) and relaxed them for 100 nanoseconds (ns) using all-atom Molecular Dynamics (MD) Simulation. Two stable conformations of cHSP70 with Substrate Binding Domain (SBD) in open and close states were obtained. The collective mode analysis of different transitions of open state to close state and vice versa was examined via Principal Component Analysis (PCA) and Minimum Distance Matrix (MDM). The results provide mechanistic representation of the communication between Nucleotide Binding Domain (NBD) and SBD to identify the role of sub domains in conformational change mechanism, which leads the chaperone cycle of cHSP70. Further, residues present in the chaperon functioning site were also identified through protein-peptide docking. This study provides an overall insight into the inter domain communication mechanism and identification of the chaperon binding cavity, which explains the underlying mechanism involved during heat and cold stress conditions in camel. PMID:26313938

Extrapolation of Inter Domain Communications and Substrate Binding Cavity of Camel HSP70 1A: A Molecular Modeling and Dynamics Simulation Study.

PubMed

Gupta, Saurabh; Rao, Atmakuri Ramakrishna; Varadwaj, Pritish Kumar; De, Sachinandan; Mohapatra, Trilochan

2015-01-01

Heat shock protein 70 (HSP70) is an important chaperone, involved in protein folding, refolding, translocation and complex remodeling reactions under normal as well as stress conditions. However, expression of HSPA1A gene in heat and cold stress conditions associates with other chaperons and perform its function. Experimental structure for Camel HSP70 protein (cHSP70) has not been reported so far. Hence, we constructed 3D models of cHSP70 through multi- template comparative modeling with HSP110 protein of S. cerevisiae (open state) and with HSP70 protein of E. coli 70kDa DnaK (close state) and relaxed them for 100 nanoseconds (ns) using all-atom Molecular Dynamics (MD) Simulation. Two stable conformations of cHSP70 with Substrate Binding Domain (SBD) in open and close states were obtained. The collective mode analysis of different transitions of open state to close state and vice versa was examined via Principal Component Analysis (PCA) and Minimum Distance Matrix (MDM). The results provide mechanistic representation of the communication between Nucleotide Binding Domain (NBD) and SBD to identify the role of sub domains in conformational change mechanism, which leads the chaperone cycle of cHSP70. Further, residues present in the chaperon functioning site were also identified through protein-peptide docking. This study provides an overall insight into the inter domain communication mechanism and identification of the chaperon binding cavity, which explains the underlying mechanism involved during heat and cold stress conditions in camel.

Levitation effect in zeolites: Quasielastic neutron scattering and molecular dynamics study of pentane isomers in zeolite NaY.

PubMed

Borah, Bhaskar J; Jobic, H; Yashonath, S

2010-04-14

We report the quasielastic neutron scattering (QENS) and molecular dynamics (MD) investigations into diffusion of pentane isomers in zeolite NaY. The molecular cross section perpendicular to the long molecular axis varies for the three isomers while the mass and the isomer-zeolite interaction remains essentially unchanged. Both QENS and MD results show that the branched isomers neopentane and isopentane have higher self-diffusivities as compared with n-pentane at 300 K in NaY zeolite. This result provides direct experimental evidence for the existence of nonmonotonic, anomalous dependence of self-diffusivity on molecular diameter known as the levitation effect. The energetic barrier at the bottleneck derived from MD simulations exists for n-pentane which lies in the linear regime while no such barrier is seen for neopentane which is located clearly in the anomalous regime. Activation energy is in the order E(a)(n-pentane)>E(a)(isopentane)>E(a)(neopentane) consistent with the predictions of the levitation effect. In the liquid phase, it is seen that D(n-pentane)>D(isopentane)>D(neopentane) and E(a)(n-pentane)

Levitation effect in zeolites: Quasielastic neutron scattering and molecular dynamics study of pentane isomers in zeolite NaY

NASA Astrophysics Data System (ADS)

Borah, Bhaskar J.; Jobic, H.; Yashonath, S.

2010-04-01

We report the quasielastic neutron scattering (QENS) and molecular dynamics (MD) investigations into diffusion of pentane isomers in zeolite NaY. The molecular cross section perpendicular to the long molecular axis varies for the three isomers while the mass and the isomer-zeolite interaction remains essentially unchanged. Both QENS and MD results show that the branched isomers neopentane and isopentane have higher self-diffusivities as compared with n-pentane at 300 K in NaY zeolite. This result provides direct experimental evidence for the existence of nonmonotonic, anomalous dependence of self-diffusivity on molecular diameter known as the levitation effect. The energetic barrier at the bottleneck derived from MD simulations exists for n-pentane which lies in the linear regime while no such barrier is seen for neopentane which is located clearly in the anomalous regime. Activation energy is in the order Ea(n-pentane)>Ea(isopentane)>Ea(neopentane) consistent with the predictions of the levitation effect. In the liquid phase, it is seen that D(n-pentane)>D(isopentane)>D(neopentane) and Ea(n-pentane)

Traditional Chinese Patent Medicine for Treating Impaired Glucose Tolerance: A Systematic Review and Meta-Analysis of Randomized Controlled Trials.

PubMed

Pang, Bing; Ni, Qing; Lin, Yi-Qun; Wang, Yi-Tian; Zheng, Yu-Jiao; Zhao, Xue-Min; Feng, Shuo; Tong, Xiao-Lin

2018-04-06

To assess the effectiveness and safety of Traditional Chinese patent medicines (TCPMs) for managing impaired glucose tolerance (IGT). Seven databases were searched to identify eligible trials published from incepting to May 1, 2016. Randomized controlled trials (RCTs) involving TCPM for IGT with a minimum follow-up duration of 6 months were included for analysis. Data extraction and quality assessment were performed by two reviewers independently. Data synthesis was analyzed using Review Manager 5.3 software. Subgroup analysis was carried out to assess the robustness of results of meta-analysis. Eighteen trials with a total of 3172 participants met the inclusion criteria. The methodological quality of the RCTs was variable. Comparing with receiving lifestyle modification (LM) alone, TCPM plus LM was significantly better at reducing the incidence of diabetes (risk ratio [RR] 0.45; 95% confidence interval [CI] 0.36-0.57, p < 0.00001) and normalizing the blood glucose (RR 0.72; 95% CI 0.64-0.82, p < 0.00001). TCPM plus LM was superior in decreasing the levels of 2hPG, body mass index (BMI), fasting insulin, and 2 h insulin compared with LM alone (2hPG: mean difference [MD] -1.13; 95% CI -1.68 to -0.58, p < 0.0001; BMI: MD -0.42; 95% CI -0.71 to -0.14, p = 0.004; fasting insulin: MD -2.44; 95% CI -3.79 to -1.09, p = 0.0004; and 2 h insulin: MD -8.26; 95% CI -8.47 to -8.05, p < 0.00001). Compared with placebo plus LM, TCPM plus LM was superior in reducing diabetes (RR 0.54; 95% CI 0.42-0.69, p < 0.00001) and normalizing blood glucose (RR 0.55; 95% CI 0.41-0.73, p < 0.00001; the interventions were also associated with a decline in the two-hour postprandial blood glucose (2hPG) levels (MD -1.45; 95% CI -2.11 to -0.79, p < 0.0001) and BMI levels (MD -1.12; 95% CI -2.00 to -0.24, p < 0.0001). There were no significant differences in adverse events between two groups. Subgroup analysis found no significant difference in overall effects among all study characteristics, indicating that the overall effects were stable. The study indicated that TCPM combined with moderate lifestyle modification had significant effect on IGT. Further studies are needed to provide more reliable evidence. The PROSPERO registration is No. CRD42016039312.

Dynamics of ultralight aircraft: Dive recovery of hang gliders

NASA Technical Reports Server (NTRS)

Jones, R. T.

1977-01-01

Longitudinal control of a hang glider by weight shift is not always adequate for recovery from a vertical dive. According to Lanchester's phugoid theory, recovery from rest to horizontal flight ought to be possible within a distance equal to three times the height of fall needed to acquire level flight velocity. A hang glider, having a wing loading of 5 kg sq m and capable of developing a lift coefficient of 1.0, should recover to horizontal flight within a vertical distance of about 12 m. The minimum recovery distance can be closely approached if the glider is equipped with a small all-moveable tail surface having sufficient upward deflection.

Pairwise Trajectory Management (PTM): Concept Overview

NASA Technical Reports Server (NTRS)

Jones, Kenneth M.; Graff, Thomas J.; Chartrand, Ryan C.; Carreno, Victor; Kibler, Jennifer L.

2017-01-01

Pairwise Trajectory Management (PTM) is an Interval Management (IM) concept that utilizes airborne and ground-based capabilities to enable the implementation of airborne pairwise spacing capabilities in oceanic regions. The goal of PTM is to use airborne surveillance and tools to manage an "at or greater than" inter-aircraft spacing. Due to the precision of Automatic Dependent Surveillance-Broadcast (ADS-B) information and the use of airborne spacing guidance, the PTM minimum spacing distance will be less than distances a controller can support with current automation systems that support oceanic operations. Ground tools assist the controller in evaluating the traffic picture and determining appropriate PTM clearances to be issued. Avionics systems provide guidance information that allows the flight crew to conform to the PTM clearance issued by the controller. The combination of a reduced minimum distance and airborne spacing management will increase the capacity and efficiency of aircraft operations at a given altitude or volume of airspace. This paper provides an overview of the proposed application, description of a few key scenarios, high level discussion of expected air and ground equipment and procedure changes, overview of a potential flight crew human-machine interface that would support PTM operations and some initial PTM benefits results.

Collision-induced light scattering in a thin xenon layer between graphite slabs - MD study.

PubMed

Dawid, A; Górny, K; Wojcieszyk, D; Dendzik, Z; Gburski, Z

2014-08-14

The collision-induced light scattering many-body correlation functions and their spectra in thin xenon layer located between two parallel graphite slabs have been investigated by molecular dynamics computer simulations. The results have been obtained at three different distances (densities) between graphite slabs. Our simulations show the increased intensity of the interaction-induced light scattering spectra at low frequencies for xenon atoms in confined space, in comparison to the bulk xenon sample. Moreover, we show substantial dependence of the interaction-induced light scattering correlation functions of xenon on the distances between graphite slabs. The dynamics of xenon atoms in a confined space was also investigated by calculating the mean square displacement functions and related diffusion coefficients. The structural property of confined xenon layer was studied by calculating the density profile, perpendicular to the graphite slabs. Building of a fluid phase of xenon in the innermost part of the slot was observed. The nonlinear dependence of xenon diffusion coefficient on the separation distance between graphite slabs has been found. Copyright © 2014. Published by Elsevier B.V.

11. VIEW OF HOCK OUTCROPPING, CONCRETE GRAVITY DAM FACE AND ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

11. VIEW OF HOCK OUTCROPPING, CONCRETE GRAVITY DAM FACE AND LAKE WITH TUNNEL INLET STRUCTURE IN DISTANCE, SHOWN AT MINIMUM WATER FLOW, LOOKING SOUTHEAST (UPSTREAM) - Van Arsdale Dam, South Fork of Eel River, Ukiah, Mendocino County, CA

Potential energy function for CH3+CH3 ⇆ C2H6: Attributes of the minimum energy path

NASA Astrophysics Data System (ADS)

Robertson, S. H.; Wardlaw, D. M.; Hirst, D. M.

1993-11-01

The region of the potential energy surface for the title reaction in the vicinity of its minimum energy path has been predicted from the analysis of ab initio electronic energy calculations. The ab initio procedure employs a 6-31G** basis set and a configuration interaction calculation which uses the orbitals obtained in a generalized valence bond calculation. Calculated equilibrium properties of ethane and of isolated methyl radical are compared to existing theoretical and experimental results. The reaction coordinate is represented by the carbon-carbon interatomic distance. The following attributes are reported as a function of this distance and fit to functional forms which smoothly interpolate between reactant and product values of each attribute: the minimum energy path potential, the minimum energy path geometry, normal mode frequencies for vibrational motion orthogonal to the reaction coordinate, a torsional potential, and a fundamental anharmonic frequency for local mode, out-of-plane CH3 bending (umbrella motion). The best representation is provided by a three-parameter modified Morse function for the minimum energy path potential and a two-parameter hyperbolic tangent switching function for all other attributes. A poorer but simpler representation, which may be satisfactory for selected applications, is provided by a standard Morse function and a one-parameter exponential switching function. Previous applications of the exponential switching function to estimate the reaction coordinate dependence of the frequencies and geometry of this system have assumed the same value of the range parameter α for each property and have taken α to be less than or equal to the ``standard'' value of 1.0 Å-1. Based on the present analysis this is incorrect: The α values depend on the property and range from ˜1.2 to ˜1.8 Å-1.

Design for minimum energy in interstellar communication

NASA Astrophysics Data System (ADS)

Messerschmitt, David G.

2015-02-01

Microwave digital communication at interstellar distances is the foundation of extraterrestrial civilization (SETI and METI) communication of information-bearing signals. Large distances demand large transmitted power and/or large antennas, while the propagation is transparent over a wide bandwidth. Recognizing a fundamental tradeoff, reduced energy delivered to the receiver at the expense of wide bandwidth (the opposite of terrestrial objectives) is advantageous. Wide bandwidth also results in simpler design and implementation, allowing circumvention of dispersion and scattering arising in the interstellar medium and motion effects and obviating any related processing. The minimum energy delivered to the receiver per bit of information is determined by cosmic microwave background alone. By mapping a single bit onto a carrier burst, the Morse code invented for the telegraph in 1836 comes closer to this minimum energy than approaches used in modern terrestrial radio. Rather than the terrestrial approach of adding phases and amplitudes increases information capacity while minimizing bandwidth, adding multiple time-frequency locations for carrier bursts increases capacity while minimizing energy per information bit. The resulting location code is simple and yet can approach the minimum energy as bandwidth is expanded. It is consistent with easy discovery, since carrier bursts are energetic and straightforward modifications to post-detection pattern recognition can identify burst patterns. Time and frequency coherence constraints leading to simple signal discovery are addressed, and observations of the interstellar medium by transmitter and receiver constrain the burst parameters and limit the search scope.

Elastohydrodynamic lubrication of elliptical contacts

NASA Technical Reports Server (NTRS)

Hamrock, B. J.

1981-01-01

The determination of the minimum film thickness within contact is considered for both fully flooded and starved conditions. A fully flooded conjunction is one in which the film thickness is not significantly changed when the amount of lubricant is increased. The fully flooded results presented show the influence of contact geometry on minimum film thickness as expressed by the ellipticity parameter and the dimensionless speed, load, and materials parameters. These results are applied to materials of high elastic modulus (hard EHL), such as metal, and to materials of low elastic modulus(soft EHL), such as rubber. In addition to the film thickness equations that are developed, contour plots of pressure and film thickness are given which show the essential features of elastohydrodynamically lubricated conjunctions. The crescent shaped region of minimum film thickness, with its side lobes in which the separation between the solids is a minimum, clearly emerges in the numerical solutions. In addition to the 3 presented for the fully flooded results, 15 more cases are used for hard EHL contacts and 18 cases are used for soft EHL contacts in a theoretical study of the influence of lubricant starvation on film thickness and pressure. From the starved results for both hard and soft EHL contacts, a simple and important dimensionless inlet boundary distance is specified. This inlet boundary distance defines whether a fully flooded or a starved condition exists in the contact. Contour plots of pressure and film thickness in and around the contact are shown for conditions.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Buitrago, C. Francisco; Bolintineanu, Dan; Seitz, Michelle E.

Designing acid- and ion-containing polymers for optimal proton, ion, or water transport would benefit profoundly from predictive models or theories that relate polymer structures with ionomer morphologies. Recently, atomistic molecular dynamics (MD) simulations were performed to study the morphologies of precise poly(ethylene-co-acrylic acid) copolymer and ionomer melts. Here, we present the first direct comparisons between scattering profiles, I(q), calculated from these atomistic MD simulations and experimental X-ray data for 11 materials. This set of precise polymers has spacers of exactly 9, 15, or 21 carbons between acid groups and has been partially neutralized with Li, Na, Cs, or Zn. Inmore » these polymers, the simulations at 120 °C reveal ionic aggregates with a range of morphologies, from compact, isolated aggregates (type 1) to branched, stringy aggregates (type 2) to branched, stringy aggregates that percolate through the simulation box (type 3). Excellent agreement is found between the simulated and experimental scattering peak positions across all polymer types and aggregate morphologies. The shape of the amorphous halo in the simulated I(q) profile is in excellent agreement with experimental I(q). We found that the modified hard-sphere scattering model fits both the simulation and experimental I(q) data for type 1 aggregate morphologies, and the aggregate sizes and separations are in agreement. Given the stringy structure in types 2 and 3, we develop a scattering model based on cylindrical aggregates. Both the spherical and cylindrical scattering models fit I(q) data from the polymers with type 2 and 3 aggregates equally well, and the extracted aggregate radii and inter- and intra-aggregate spacings are in agreement between simulation and experiment. Furthermore, these dimensions are consistent with real-space analyses of the atomistic MD simulations. By combining simulations and experiments, the ionomer scattering peak can be associated with the average distance between branches of type 2 or 3 aggregates. Furthermore, this direct comparison of X-ray scattering data to the atomistic MD simulations is a substantive step toward providing a comprehensive, predictive model for ionomer morphology, gives substantial support for this atomistic MD model, and provides new credibility to the presence of stringy, branched, and percolated ionic aggregates in precise ionomer melts.« less

Marginal and internal discrepancies of zirconia copings: effects of milling system and finish line design.

PubMed

Ribeiro, Isabella Lima Arrais; Campos, Fernanda; Sousa, Rafael Santiago; Alves, Maria Luiza Lima; Rodrigues, Dalton Matos; Souza, Rodrigo Othavio Assuncão; Bottino, Marco Antonio

2015-01-01

Discrepancies at the abutment/crown interface can affect the longevity of zirconia restorations. The aim was to evaluate the marginal and internal discrepancies (MD and ID) of zirconia copings manufactured by two milling systems with different finish lines. Three aluminum-master-dies (h = 5.5 mm; Ψ =7.5 mm; 6΀), with different finish lines (large chamfer [LC]; tilted chamfer [TC]; rounded shoulder [RS]) were fabricated. Twenty impressions were made from each master die and poured. Sixty zirconia copings were manufactured and divided according to the factors "finish line" and "milling system" (n = 10): CAD LC = Computer-aided design/computer-aided manufacturing (CAD/CAM) + LC; CAD TC = CAD/CAM + TC; CAD RS = CAD/CAM + RS; MAD LC = manually aided design/manually aided manufacturing (MAD/MAM) + LC; MAD TC = MAD/MAM + TC; and MAD RS = MAD/MAM + RS. For MD analysis, each coping was fixed, and the distance between the external edges of the coping and the edge of the cervical preparation was measured (50 points). Using the same copings, the ID of each coping was evaluated, by the replica technique, at 12 points equally distributed among the regions (n = 10): Ray (R), axial (A), and occlusal (Occl). The measurements were performed by optical microscopy (Χ250). The data (μm) were subjected to parametric and non-parametric statistical analyses. For the MAD/MAM system, the "finish line" (P = 0.0001) affected significantly the MD median values (μm): LC = 251.80 a , RS = 68.40 a and TC = 8.10 b (Dunn's test). For the CAD/CAM system, the median MD values (μm) were not affected by the factor "finish line" (P = 0.4037): LC = 0.82 a , RS = 0.52 a , and TC = 0.89 a . For the ID, it was observed interaction between the finish line types and the region (P = 0.0001) and between region and milling system (P = 0.0031) (RM-ANOVA). The CAD/CAM system presented lower MD values, regardless the finish line. However, the MAD/MAM system showed ID values smaller than those of CAD/CAM.

A distance-independent calibration of the luminosity of type Ia supernovae and the Hubble constant

NASA Technical Reports Server (NTRS)

Leibundgut, Bruno; Pinto, Philip A.

1992-01-01

The absolute magnitude of SNe Ia at maximum is calibrated here using radioactive decay models for the light curve and a minimum of assumptions. The absolute magnitude parameter space is studied using explosion models and a range of rise times, and absolute B magnitudes at maximum are used to derive a range of the H0 and the distance to the Virgo Cluster from SNe Ia. Rigorous limits for H0 of 45 and 105 km/s/Mpc are derived.

Natural migration rates of trees: Global terrestrial carbon cycle implications. Book chapter

DOE Office of Scientific and Technical Information (OSTI.GOV)

Solomon, A.M.

The paper discusses the forest-ecological processes which constrain the rate of response by forests to rapid future environmental change. It establishes a minimum response time by natural tree populations which invade alien landscapes and reach the status of a mature, closed canopy forest when maximum carbon storage is realized. It considers rare long-distance and frequent short-distance seed transport, seedling and tree establishment, sequential tree and stand maturation, and spread between newly established colonies.

Supernova bangs as a tool to study big bang

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blinnikov, S. I., E-mail: Sergei.Blinnikov@itep.ru

Supernovae and gamma-ray bursts are the most powerful explosions in observed Universe. This educational review tells about supernovae and their applications in cosmology. It is explained how to understand the production of light in the most luminous events with minimum required energy of explosion. These most luminous phenomena can serve as primary cosmological distance indicators. Comparing the observed distance dependence on red shift with theoretical models one can extract information on evolution of the Universe from Big Bang until our epoch.

Contrast visual acuity in patients with retinitis pigmentosa assessed by a contrast sensitivity tester.

PubMed

Oishi, Maho; Nakamura, Hajime; Hangai, Masanori; Oishi, Akio; Otani, Atsushi; Yoshimura, Nagahisa

2012-01-01

To assess contrast visual acuity (CVA) in patients with retinitis pigmentosa (RP) and compare the result with standard visual acuity (VA), retinal thickness, status of inner segment/outer segment junction, and central visual field. Thirty-nine eyes of 39 patients with RP and 39 eyes of 39 healthy individuals were studied. To see the difference in CVA between RP patients and normal controls, only subjects with standard VA of 1.0 (20/20) or better were included. This was a cross-sectional study. CVA in various light conditions was measured with CAT-2000 and was compared between patients and controls. CVA of patients was further analyzed for association with other parameters including foveal retinal thickness, outer nuclear layer thickness, the status of inner segment/outer segment junction measured with optical coherence tomography (OCT), and visual field mean deviation (MD) measured with Humphrey field analyzer 10-2 program. CVA impairment was evident in RP patients compared to controls (P < 0.01, in all measurement conditions). Multivariate analysis showed association of logarithm of the minimum angle of resolution (logMAR) with CVAs in several conditions. None of the OCT measurements was associated with CVA. When patients were divided into three groups based on MD, the most advanced group (MD worse than or equal to -20 dB) showed impairment of mesopic CVA (P < 0.05, under mesopic condition of 100% without glare, with glare, and 25% without glare). CVA impairment was confirmed in RP patients, especially in advanced cases. CVA measured with CAT-2000 may be a useful tool for assessing foveal function in RP patients.

Quantifying polypeptide conformational space: sensitivity to conformation and ensemble definition.

PubMed

Sullivan, David C; Lim, Carmay

2006-08-24

Quantifying the density of conformations over phase space (the conformational distribution) is needed to model important macromolecular processes such as protein folding. In this work, we quantify the conformational distribution for a simple polypeptide (N-mer polyalanine) using the cumulative distribution function (CDF), which gives the probability that two randomly selected conformations are separated by less than a "conformational" distance and whose inverse gives conformation counts as a function of conformational radius. An important finding is that the conformation counts obtained by the CDF inverse depend critically on the assignment of a conformation's distance span and the ensemble (e.g., unfolded state model): varying ensemble and conformation definition (1 --> 2 A) varies the CDF-based conformation counts for Ala(50) from 10(11) to 10(69). In particular, relatively short molecular dynamics (MD) relaxation of Ala(50)'s random-walk ensemble reduces the number of conformers from 10(55) to 10(14) (using a 1 A root-mean-square-deviation radius conformation definition) pointing to potential disconnections in comparing the results from simplified models of unfolded proteins with those from all-atom MD simulations. Explicit waters are found to roughen the landscape considerably. Under some common conformation definitions, the results herein provide (i) an upper limit to the number of accessible conformations that compose unfolded states of proteins, (ii) the optimal clustering radius/conformation radius for counting conformations for a given energy and solvent model, (iii) a means of comparing various studies, and (iv) an assessment of the applicability of random search in protein folding.

NbIT - A New Information Theory-Based Analysis of Allosteric Mechanisms Reveals Residues that Underlie Function in the Leucine Transporter LeuT

PubMed Central

LeVine, Michael V.; Weinstein, Harel

2014-01-01

Complex networks of interacting residues and microdomains in the structures of biomolecular systems underlie the reliable propagation of information from an input signal, such as the concentration of a ligand, to sites that generate the appropriate output signal, such as enzymatic activity. This information transduction often carries the signal across relatively large distances at the molecular scale in a form of allostery that is essential for the physiological functions performed by biomolecules. While allosteric behaviors have been documented from experiments and computation, the mechanism of this form of allostery proved difficult to identify at the molecular level. Here, we introduce a novel analysis framework, called N-body Information Theory (NbIT) analysis, which is based on information theory and uses measures of configurational entropy in a biomolecular system to identify microdomains and individual residues that act as (i)-channels for long-distance information sharing between functional sites, and (ii)-coordinators that organize dynamics within functional sites. Application of the new method to molecular dynamics (MD) trajectories of the occluded state of the bacterial leucine transporter LeuT identifies a channel of allosteric coupling between the functionally important intracellular gate and the substrate binding sites known to modulate it. NbIT analysis is shown also to differentiate residues involved primarily in stabilizing the functional sites, from those that contribute to allosteric couplings between sites. NbIT analysis of MD data thus reveals rigorous mechanistic elements of allostery underlying the dynamics of biomolecular systems. PMID:24785005

Soil particle tracing using RFID tags for elucidating the behavior of radiocesium on bare soil surfaces in Fukushima

NASA Astrophysics Data System (ADS)

Manome, Ryo; Onda, Yuichi; Patin, Jeremy; Stefani, Chiara; Yoshimura, Kazuya; Parsons, Tony; Cooper, James

2014-05-01

Radioactive materials are generally associated with soil particles in terrestrial environment and therefore the better understanding soil erosion processes is expected to improve the mitigation of radioactive risks. Spatial variability in soil erosion has been one of critical issues for soil erosion management. This study attempts to track soil particle movement on soil surfaces by employing Radio Frequency Identification (RFID) tags for the better understanding radiocesium behavior. A RFID tag contains a specific electronically identifier and it permits tracing its movement by reading the identifier. In this study, we made artificial soil particles by coating the RFID tags with cement material. The particle diameters of the artificial soil particles approximately ranged from 3 to 5 mm. The artificial soil particles were distributed in a reticular pattern on a soil erosion plot (bare soil surface, 22.13 m length × 5 m width, 4.4° slope) in Kawamata town where radiocesium deposited because of the Fukushima Dai-ichi power plant accident. After their distribution on October 2012, we had read the identifiers of RFID tags and recorded their locations on the plot for 14 times by September 2013. Moving distance (MD) was calculated based on the difference of the location for each sampling date. The topographical changes on the plot were also monitored with a laser scanner to describe interrill erosion and rill erosion area on 11occasions. Median MD is 10.8cm for all the observations. Median MD on interrill and rill erosion areas were 9.8 cm and 20.7 cm, respectively. Seasonal variation in MD was observed; an extremely large MD was found in May 2013, at the first reading after the winter season. This large MD after winter suggests that snowmelt runoff was the dominant process which transported the soil particles. Comparing the MD with the observed amounts of rainfall, sediment and runoff on the plot, significant positive correlation were found if the data of May, 2013. The coefficient of correlation with the amounts of surface runoff, sediment discharge and R-factor were 0.79 (p < 0.05, n = 13), 0.92 (p < 0.05, n = 13) and 0.79 (p < 0.05, n = 13), respectively. These positive correlations supported a possible use of RFID tag for tracking soil particles. There was a negative relationship between Cs-137 in sediment eroded from the plot and median MD (r = -0.40, p > 0.05, n = 13). One possible explanation for this negative relationship is that sediments on the rill area, which contain relatively low concentration of Cs-137, were discharged during intensive rainfall events and they resulted in low concentrations of Cs-137 in sediment eroded from the plot. These results suggest that the spatial distribution on Cs-137 and erosion processes should be considered for predicting radiocesium behavior even at the scale of our erosion plot.

Experimental verification of force fields for molecular dynamics simulations using Gly-Pro-Gly-Gly.

PubMed

Aliev, Abil E; Courtier-Murias, Denis

2010-09-30

Experimental NMR verification of MD simulations using 12 different force fields (AMBER, CHARMM, GROMOS, and OPLS-AA) and 5 different water models has been undertaken to identify reliable MD protocols for structure and dynamics elucidations of small open chain peptides containing Gly and Pro. A conformationally flexible tetrapeptide Gly-Pro-Gly-Gly was selected for NMR (3)J-coupling, chemical shift, and internuclear distance measurements, followed by their calculations using 2 μs long MD simulations in water. In addition, Ramachandran population maps for Pro-2 and Gly-3 residues of GPGG obtained from MD simulations were used for detailed comparisons with similar maps from the protein data bank (PDB) for large number of Gly and Pro residues in proteins. The MD simulations revealed strong dependence of the populations and geometries of preferred backbone and side chain conformations, as well as the time scales of the peptide torsional transitions on the force field used. On the basis of the analysis of the measured and calculated data, AMBER99SB is identified as the most reliable force field for reproducing NMR measured parameters, which are dependent on the peptide backbone and the Pro side chain geometries and dynamics. Ramachandran maps showing the dependence of conformational populations as a function of backbone ϕ/ψ angles for Pro-2 and Gly-3 residues of GPGG from MD simulations using AMBER99SB, AMBER03, and CHARMM were found to resemble similar maps for Gly and Pro residues from the PDB survey. Three force fields (AMBER99, AMBER99ϕ, and AMBER94) showed the least satisfactory agreement with both the solution NMR and the PDB survey data. The poor performance of these force fields is attributed to their propensity to overstabilize helical peptide backbone conformations at the Pro-2 and Gly-3 residues. On the basis of the similarity of the MD and PDB Ramachandran plots, the following sequence of transitions is suggested for the Gly backbone conformation: α(L) ⇆ β(PR) ⇆ β(S) ⇆ β(P) ⇆ α, where backbone secondary structures α(L) and α are associated with helices and turns, β(P) and β(PR) correspond to the left- and right-handed polyproline II structures and β(S) denotes the fully stretched backbone conformation. Compared to the force field dependence, less significant, but noteworthy, variations in the populations of the peptide backbone conformations were observed. For different solvent models considered, a correlation was noted between the number of torsional transitions in GPGG and the water self-diffusion coefficient on using TIP3P, TIP4P, and TIP5P models. In addition to MD results, we also report DFT derived Karplus relationships for Gly and Pro residues using B972 and B3LYP functionals.

Unified description of the slip phenomena in sheared polymer films: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Priezjev, Nikolai

2010-03-01

The dynamic behavior of the slip length in shear flow of polymer melts past atomically smooth surfaces is investigated using MD simulations. The polymer melt was modeled as a collection of FENE-LJ bead-spring chains. We consider shear flow conditions at low pressures and weak wall-fluid interaction energy so that fluid velocity profiles are linear throughout the channel at all shear rates examined. In agreement with earlier studies we confirm that for shear- thinning fluids the slip length passes through a local minimum at low shear rates and then increases rapidly at higher shear rates. We found that the rate dependence of the slip length depends on the lattice orientation at high shear rates. The MD results show that the ratio of slip length to viscosity follows a master curve when plotted as a function of a single variable that depends on the structure factor, contact density and temperature of the first fluid layer near the solid wall. The universal dependence of the slip length holds for a number of parameters of the interface: fluid density and structure (chain length), wall-fluid interaction energy, wall density, lattice orientation, thermal or solid walls.

Extremal values on Zagreb indices of trees with given distance k-domination number.

PubMed

Pei, Lidan; Pan, Xiangfeng

2018-01-01

Let [Formula: see text] be a graph. A set [Formula: see text] is a distance k -dominating set of G if for every vertex [Formula: see text], [Formula: see text] for some vertex [Formula: see text], where k is a positive integer. The distance k -domination number [Formula: see text] of G is the minimum cardinality among all distance k -dominating sets of G . The first Zagreb index of G is defined as [Formula: see text] and the second Zagreb index of G is [Formula: see text]. In this paper, we obtain the upper bounds for the Zagreb indices of n -vertex trees with given distance k -domination number and characterize the extremal trees, which generalize the results of Borovićanin and Furtula (Appl. Math. Comput. 276:208-218, 2016). What is worth mentioning, for an n -vertex tree T , is that a sharp upper bound on the distance k -domination number [Formula: see text] is determined.

Development of Gis Tool for the Solution of Minimum Spanning Tree Problem using Prim's Algorithm

NASA Astrophysics Data System (ADS)

Dutta, S.; Patra, D.; Shankar, H.; Alok Verma, P.

2014-11-01

minimum spanning tree (MST) of a connected, undirected and weighted network is a tree of that network consisting of all its nodes and the sum of weights of all its edges is minimum among all such possible spanning trees of the same network. In this study, we have developed a new GIS tool using most commonly known rudimentary algorithm called Prim's algorithm to construct the minimum spanning tree of a connected, undirected and weighted road network. This algorithm is based on the weight (adjacency) matrix of a weighted network and helps to solve complex network MST problem easily, efficiently and effectively. The selection of the appropriate algorithm is very essential otherwise it will be very hard to get an optimal result. In case of Road Transportation Network, it is very essential to find the optimal results by considering all the necessary points based on cost factor (time or distance). This paper is based on solving the Minimum Spanning Tree (MST) problem of a road network by finding it's minimum span by considering all the important network junction point. GIS technology is usually used to solve the network related problems like the optimal path problem, travelling salesman problem, vehicle routing problems, location-allocation problems etc. Therefore, in this study we have developed a customized GIS tool using Python script in ArcGIS software for the solution of MST problem for a Road Transportation Network of Dehradun city by considering distance and time as the impedance (cost) factors. It has a number of advantages like the users do not need a greater knowledge of the subject as the tool is user-friendly and that allows to access information varied and adapted the needs of the users. This GIS tool for MST can be applied for a nationwide plan called Prime Minister Gram Sadak Yojana in India to provide optimal all weather road connectivity to unconnected villages (points). This tool is also useful for constructing highways or railways spanning several cities optimally or connecting all cities with minimum total road length.

Optimization of self-study room open problem based on green and low-carbon campus construction

NASA Astrophysics Data System (ADS)

Liu, Baoyou

2017-04-01

The optimization of self-study room open arrangement problem in colleges and universities is conducive to accelerate the fine management of the campus and promote green and low-carbon campus construction. Firstly, combined with the actual survey data, the self-study area and living area were divided into different blocks, and the electricity consumption in each self-study room and distance between different living and studying areas were normalized. Secondly, the minimum of total satisfaction index and the minimum of the total electricity consumption were selected as the optimization targets respectively. The mathematical models of linear programming were established and resolved by LINGO software. The results showed that the minimum of total satisfaction index was 4055.533 and the total minimum electricity consumption was 137216 W. Finally, some advice had been put forward on how to realize the high efficient administration of the study room.

Elastohydrodynamic lubrication of point contacts. Ph.D. Thesis - Leeds Univ.

NASA Technical Reports Server (NTRS)

Hamrock, B. J.

1976-01-01

A procedure for the numerical solution of the complete, isothermal, elastohydrodynamic lubrication problem for point contacts is given. This procedure calls for the simultaneous solution of the elasticity and Reynolds equations. By using this theory the influence of the ellipticity parameter and the dimensionless speed, load, and material parameters on the minimum and central film thicknesses was investigated. Thirty-four different cases were used in obtaining the fully flooded minimum- and central-film-thickness formulas. Lubricant starvation was also studied. From the results it was possible to express the minimum film thickness for a starved condition in terms of the minimum film thickness for a fully flooded condition, the speed parameter, and the inlet distance. Fifteen additional cases plus three fully flooded cases were used in obtaining this formula. Contour plots of pressure and film thickness in and around the contact have been presented for both fully flooded and starved lubrication conditions.

Kinematic Distances: A Monte Carlo Method

NASA Astrophysics Data System (ADS)

Wenger, Trey V.; Balser, Dana S.; Anderson, L. D.; Bania, T. M.

2018-03-01

Distances to high-mass star-forming regions (HMSFRs) in the Milky Way are a crucial constraint on the structure of the Galaxy. Only kinematic distances are available for a majority of the HMSFRs in the Milky Way. Here, we compare the kinematic and parallax distances of 75 Galactic HMSFRs to assess the accuracy of kinematic distances. We derive the kinematic distances using three different methods: the traditional method using the Brand & Blitz rotation curve (Method A), the traditional method using the Reid et al. rotation curve and updated solar motion parameters (Method B), and a Monte Carlo technique (Method C). Methods B and C produce kinematic distances closest to the parallax distances, with median differences of 13% (0.43 {kpc}) and 17% (0.42 {kpc}), respectively. Except in the vicinity of the tangent point, the kinematic distance uncertainties derived by Method C are smaller than those of Methods A and B. In a large region of the Galaxy, the Method C kinematic distances constrain both the distances and the Galactocentric positions of HMSFRs more accurately than parallax distances. Beyond the tangent point along ℓ = 30°, for example, the Method C kinematic distance uncertainties reach a minimum of 10% of the parallax distance uncertainty at a distance of 14 {kpc}. We develop a prescription for deriving and applying the Method C kinematic distances and distance uncertainties. The code to generate the Method C kinematic distances is publicly available and may be utilized through an online tool.

A multistream model of visual word recognition.

PubMed

Allen, Philip A; Smith, Albert F; Lien, Mei-Ching; Kaut, Kevin P; Canfield, Angie

2009-02-01

Four experiments are reported that test a multistream model of visual word recognition, which associates letter-level and word-level processing channels with three known visual processing streams isolated in macaque monkeys: the magno-dominated (MD) stream, the interblob-dominated (ID) stream, and the blob-dominated (BD) stream (Van Essen & Anderson, 1995). We show that mixing the color of adjacent letters of words does not result in facilitation of response times or error rates when the spatial-frequency pattern of a whole word is familiar. However, facilitation does occur when the spatial-frequency pattern of a whole word is not familiar. This pattern of results is not due to different luminance levels across the different-colored stimuli and the background because isoluminant displays were used. Also, the mixed-case, mixed-hue facilitation occurred when different display distances were used (Experiments 2 and 3), so this suggests that image normalization can adjust independently of object size differences. Finally, we show that this effect persists in both spaced and unspaced conditions (Experiment 4)--suggesting that inappropriate letter grouping by hue cannot account for these results. These data support a model of visual word recognition in which lower spatial frequencies are processed first in the more rapid MD stream. The slower ID and BD streams may process some lower spatial frequency information in addition to processing higher spatial frequency information, but these channels tend to lose the processing race to recognition unless the letter string is unfamiliar to the MD stream--as with mixed-case presentation.

Binding free energy and counterion release for adsorption of the antimicrobial peptide lactoferricin B on a POPG membrane.

PubMed

Tolokh, Igor S; Vivcharuk, Victor; Tomberli, Bruno; Gray, C G

2009-09-01

Molecular dynamics (MD) simulations are used to study the interaction of an anionic palmitoyl-oleoyl-phosphatidylglycerol (POPG) bilayer with the cationic antimicrobial peptide bovine lactoferricin (LFCinB) in a 100 mM NaCl solution at 310 K. The interaction of LFCinB with a POPG bilayer is employed as a model system for studying the details of membrane adsorption selectivity of cationic antimicrobial peptides. Seventy eight 4 ns MD production run trajectories of the equilibrated system, with six restrained orientations of LFCinB at 13 different separations from the POPG membrane, are generated to determine the free energy profile for the peptide as a function of the distance between LFCinB and the membrane surface. To calculate the profile for this relatively large system, a variant of constrained MD and thermodynamic integration is used. A simplified method for relating the free energy profile to the LFCinB-POPG membrane binding constant is employed to predict a free energy of adsorption of -5.4+/-1.3 kcal/mol and a corresponding maximum adsorption binding force of about 58 pN. We analyze the results using Poisson-Boltzmann theory. We find the peptide-membrane attraction to be dominated by the entropy increase due to the release of counterions and polarized water from the region between the charged membrane and peptide, as the two approach each other. We contrast these results with those found earlier for adsorption of LFCinB on the mammalianlike palmitoyl-oleoyl-phosphatidylcholine membrane.

About neighborhood counting measure metric and minimum risk metric.

PubMed

Argentini, Andrea; Blanzieri, Enrico

2010-04-01

In a 2006 TPAMI paper, Wang proposed the Neighborhood Counting Measure, a similarity measure for the k-NN algorithm. In his paper, Wang mentioned the Minimum Risk Metric (MRM), an early distance measure based on the minimization of the risk of misclassification. Wang did not compare NCM to MRM because of its allegedly excessive computational load. In this comment paper, we complete the comparison that was missing in Wang's paper and, from our empirical evaluation, we show that MRM outperforms NCM and that its running time is not prohibitive as Wang suggested.

Rate-Compatible Protograph LDPC Codes

NASA Technical Reports Server (NTRS)

Nguyen, Thuy V. (Inventor); Nosratinia, Aria (Inventor); Divsalar, Dariush (Inventor)

2014-01-01

Digital communication coding methods resulting in rate-compatible low density parity-check (LDPC) codes built from protographs. Described digital coding methods start with a desired code rate and a selection of the numbers of variable nodes and check nodes to be used in the protograph. Constraints are set to satisfy a linear minimum distance growth property for the protograph. All possible edges in the graph are searched for the minimum iterative decoding threshold and the protograph with the lowest iterative decoding threshold is selected. Protographs designed in this manner are used in decode and forward relay channels.

Keep at bay!--Abnormal personal space regulation as marker of paranoia in schizophrenia.

PubMed

Schoretsanitis, G; Kutynia, A; Stegmayer, K; Strik, W; Walther, S

2016-01-01

During threat, interpersonal distance is deliberately increased. Personal space regulation is related to amygdala function and altered in schizophrenia, but it remains unknown whether it is particularly associated with paranoid threat. We compared performance in two tests on personal space between 64 patients with schizophrenia spectrum disorders and 24 matched controls. Patients were stratified in those with paranoid threat, neutral affect or paranoid experience of power. In the stop-distance paradigm, participants indicated the minimum tolerable interpersonal distance. In the fixed-distance paradigm, they indicated the level of comfort at fixed interpersonal distances. Paranoid threat increased interpersonal distance two-fold in the stop-distance paradigm, and reduced comfort ratings in the fixed-distance paradigm. In contrast, patients experiencing paranoid power had high comfort ratings at any distance. Patients with neutral affect did not differ from controls in the stop-distance paradigm. Differences between groups remained when controlling for gender and positive symptom severity. Among schizophrenia patients, the stop-distance paradigm detected paranoid threat with 93% sensitivity and 83% specificity. Personal space regulation is not generally altered in schizophrenia. However, state paranoid experience has distinct contributions to personal space regulation. Subjects experiencing current paranoid threat share increased safety-seeking behavior. Copyright © 2015 Elsevier Masson SAS. All rights reserved.

Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La(3+).

PubMed

Terrier, Cyril; Vitorge, Pierre; Gaigeot, Marie-Pierre; Spezia, Riccardo; Vuilleumier, Rodolphe

2010-07-28

Structural and electronic properties of La(3+) immersed in bulk water have been assessed by means of density functional theory (DFT)-based Car-Parrinello molecular dynamics (CPMD) simulations. Correct structural properties, i.e., La(III)-water distances and La(III) coordination number, can be obtained within the framework of Car-Parrinello simulations providing that both the La pseudopotential and conditions of the dynamics (fictitious mass and time step) are carefully set up. DFT-MD explicitly treats electronic densities and is shown here to provide a theoretical justification to the necessity of including polarization when studying highly charged cations such as lanthanoids(III) with classical MD. La(3+) was found to strongly polarize the water molecules located in the first shell, giving rise to dipole moments about 0.5 D larger than those of bulk water molecules. Finally, analyzing Kohn-Sham orbitals, we found La(3+) empty 4f orbitals extremely compact and to a great extent uncoupled from the water conduction band, while the 5d empty orbitals exhibit mixing with unoccupied states of water.

Molecular dynamics study of Al and Ni 3Al sputtering by Al clusters bombardment

NASA Astrophysics Data System (ADS)

Zhurkin, Eugeni E.; Kolesnikov, Anton S.

2002-06-01

The sputtering of Al and Ni 3Al (1 0 0) surfaces induced by impact of Al ions and Al N clusters ( N=2,4,6,9,13,55) with energies of 100 and 500 eV/atom is studied at atomic scale by means of classical molecular dynamics (MD). The MD code we used implements many-body tight binding potential splined to ZBL at short distances. Special attention has been paid to model dense cascades: we used quite big computation cells with lateral periodic and damped boundary conditions. In addition, long simulation times (10-25 ps) and representative statistics (up to 1000 runs per each case) were considered. The total sputtering yields, energy and time spectrums of sputtered particles, as well as preferential sputtering of compound target were analyzed, both in the linear and non-linear regimes. The significant "cluster enhancement" of sputtering yield was found for cluster sizes N⩾13. In parallel, we estimated collision cascade features depending on cluster size in order to interpret the nature of observed non-linear effects.

FTIR spectroscopy supported by statistical techniques for the structural characterization of plastic debris in the marine environment: Application to monitoring studies.

PubMed

Mecozzi, Mauro; Pietroletti, Marco; Monakhova, Yulia B

2016-05-15

We inserted 190 FTIR spectra of plastic samples in a digital database and submitted it to Independent Component Analysis (ICA) to extract the "pure" plastic polymers present. These identified plastics were polypropylene (PP), high density polyethylene (HDPE), low density polyethylene (LDPE), high density polyethylene terephthalate (HDPET), low density polyethylene terephthalate (LDPET), polystyrene (PS), Nylon (NL), polyethylene oxide (OPE), and Teflon (TEF) and they were used to establish the similarity with unknown plastics using the correlation coefficient (r), and the crosscorrelation function (CC). For samples with r<0.8 we determined the Mahalanobis Distance (MD) as additional tool of identification. For instance, for the four plastic fragments found in the Carretta carretta, one plastic sample was assigned to OPE due to its r=0.87; for all the other three plastic samples, due to the r values ranging between 0.83 and0.70, the support of MD suggested LDPET and OPE as co-polymer constituents. Copyright © 2016 Elsevier Ltd. All rights reserved.

Extracting ligands from receptors by reversed targeted molecular dynamics.

PubMed

Wolf, Romain M

2015-11-01

Short targeted MD trajectories are used to expel ligands from binding sites. The expulsion is governed by a linear increase of the target RMSD value, growing from zero to an arbitrary chosen final RMSD that forces the ligand to a selected distance outside of the receptor. The RMSD lag (i.e., the difference between the imposed and the actual RMSD) can be used to follow barriers encountered by the ligand during its way out of the receptor. The force constant used for the targeted MD can transform the RMSD lag into a strain energy. Integration of the (time-dependent) strain energy over time yields a value with the dimensions of "action" (i.e, energy multiplied by time) and can serve as a measure for the overall effort required to extract the ligand from its binding site. Possibilities to compare (numerically and graphically) the randomly detected exit pathways are discussed. As an example, the method is tested on the exit of bisphenol A from the human estrogen-related receptor [Formula: see text] and of GW0072 from the peroxysome proliferator activated receptor.

29 CFR 29.2 - Definitions.

Code of Federal Regulations, 2010 CFR

2010-07-01

... the Administrator. Apprentice means a worker at least 16 years of age, except where a higher minimum age standard is otherwise fixed by law, who is employed to learn an apprenticeable occupation as... physical movement of removable/transportable electronic media and/or interactive distance learning...

Tandem steerable running gear

NASA Technical Reports Server (NTRS)

Fincannon, O. J.; Glenn, D. L.

1972-01-01

Characteristics of steering assembly for vehicle designed to move large components of space flight vehicles are presented. Design makes it possible to move heavy and bulky items through narrow passageways with tight turns. Typical configuration is illustrated to show dimensions of turning radius and minimum distances involved.

Simulation of Collision of Arbitrary Shape Particles with Wall in a Viscous Fluid

NASA Astrophysics Data System (ADS)

Mohaghegh, Fazlolah; Udaykumar, H. S.

2016-11-01

Collision of finite size arbitrary shape particles with wall in a viscous flow is modeled using immersed boundary method. A potential function indicating the distance from the interface is introduced for the particles and the wall. The potential can be defined by using either an analytical expression or level set method. The collision starts when the indicator potentials of the particle and wall are overlapping based on a minimum cut off. A simplified mass spring model is used in order to apply the collision forces. Instead of using a dashpot in order to damp the energy, the spring stiffness is adjusted during the bounce. The results for the case of collision of a falling sphere with the bottom wall agrees well with the experiments. Moreover, it is shown that the results are independent from the minimum collision cut off distance value. Finally, when the particle's shape is ellipsoidal, the rotation of the particle after the collision becomes important and noticeable: At low Stokes number values, the particle almost adheres to the wall in one side and rotates until it reaches the minimum gravitational potential. At high Stokes numbers, the particle bounces and loses the energy until it reaches a situation with low Stokes number.

Fuzzy scalar and vector median filters based on fuzzy distances.

PubMed

Chatzis, V; Pitas, I

1999-01-01

In this paper, the fuzzy scalar median (FSM) is proposed, defined by using ordering of fuzzy numbers based on fuzzy minimum and maximum operations defined by using the extension principle. Alternatively, the FSM is defined from the minimization of a fuzzy distance measure, and the equivalence of the two definitions is proven. Then, the fuzzy vector median (FVM) is proposed as an extension of vector median, based on a novel distance definition of fuzzy vectors, which satisfy the property of angle decomposition. By defining properly the fuzziness of a value, the combination of the basic properties of the classical scalar and vector median (VM) filter with other desirable characteristics can be succeeded.

Edit distance for marked point processes revisited: An implementation by binary integer programming

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hirata, Yoshito; Aihara, Kazuyuki

2015-12-15

We implement the edit distance for marked point processes [Suzuki et al., Int. J. Bifurcation Chaos 20, 3699–3708 (2010)] as a binary integer program. Compared with the previous implementation using minimum cost perfect matching, the proposed implementation has two advantages: first, by using the proposed implementation, we can apply a wide variety of software and hardware, even spin glasses and coherent ising machines, to calculate the edit distance for marked point processes; second, the proposed implementation runs faster than the previous implementation when the difference between the numbers of events in two time windows for a marked point process ismore » large.« less

How far and how fast can mushroom spores fly? Physical limits on ballistospore size and discharge distance in the Basidiomycota

PubMed Central

Fischer, Mark W. F.; Stolze-Rybczynski, Jessica L.; Cui, Yunluan; Money, Nicholas P.

2010-01-01

Active discharge of basidiospores in most species of Basidiomycota is powered by the rapid movement of a droplet of fluid, called Buller’s drop, over the spore surface. This paper is concerned with the operation of the launch mechanism in species with the largest and smallest ballistospores. Aleurodiscus gigasporus (Russulales) produces the largest basidiospores on record. The maximum dimensions of the spores, 34 × 28 µm, correspond to a volume of 14 pL and to an estimated mass of 17 ng. The smallest recorded basidiospores are produced by Hyphodontia latitans (Hymenochaetales). Minimum spore dimensions in this species, 3.5 × 0.5 µm, correspond to a volume of 0.5 fL and mass of 0.6 pg. Neither species has been studied using high-speed video microscopy, but this technique was used to examine ballistospore discharge in species with spores of similar sizes (slightly smaller than A. gigasporus and slightly larger than those of H. latitans). Extrapolation of velocity measurements from these fungi provided estimates of discharge distances ranging from a maximum of almost 2 mm in A. gigasporus to a minimum of 4 µm in H. latitans. These are, respectively, the longest and shortest predicted discharge distances for ballistospores. Limitations to the distances traveled by basidiospores are discussed in relation to the mechanics of the discharge process and the types of fruit-bodies from which the spores are released. PMID:20835365

Using traveling salesman problem algorithms for evolutionary tree construction.

PubMed

Korostensky, C; Gonnet, G H

2000-07-01

The construction of evolutionary trees is one of the major problems in computational biology, mainly due to its complexity. We present a new tree construction method that constructs a tree with minimum score for a given set of sequences, where the score is the amount of evolution measured in PAM distances. To do this, the problem of tree construction is reduced to the Traveling Salesman Problem (TSP). The input for the TSP algorithm are the pairwise distances of the sequences and the output is a circular tour through the optimal, unknown tree plus the minimum score of the tree. The circular order and the score can be used to construct the topology of the optimal tree. Our method can be used for any scoring function that correlates to the amount of changes along the branches of an evolutionary tree, for instance it could also be used for parsimony scores, but it cannot be used for least squares fit of distances. A TSP solution reduces the space of all possible trees to 2n. Using this order, we can guarantee that we reconstruct a correct evolutionary tree if the absolute value of the error for each distance measurement is smaller than f2.gif" BORDER="0">, where f3.gif" BORDER="0">is the length of the shortest edge in the tree. For data sets with large errors, a dynamic programming approach is used to reconstruct the tree. Finally simulations and experiments with real data are shown.

Reproducibility, temporal stability, and functional correlation of diffusion MR measurements within the spinal cord in patients with asymptomatic cervical stenosis or cervical myelopathy.

PubMed

Ellingson, Benjamin M; Salamon, Noriko; Woodworth, Davis C; Yokota, Hajime; Holly, Langston T

2018-05-01

OBJECTIVE The purpose of this study was to quantify the reproducibility, temporal stability, and functional correlation of diffusion MR characteristics in the spinal cord in patients with cervical stenosis with or without myelopathy. The association between longitudinal diffusion tensor imaging (DTI) measurements and serial neurological function assessment was explored at both the group and individual level. METHODS Sixty-six nonoperatively treated patients with cervical stenosis were prospectively followed (3 months to > 5 years) using synchronous serial MRI and functional outcome assessment. A total of 183 separate MRI examinations were performed, separated by at least 3 months, and each patient had a minimum of 2 MRI scans (range 2-5 scans). Anatomical and DTI measurements were performed within the spinal cord at the C1-2 region as well as at the area of highest compression. Coefficients of variance (COVs) were compared across measurements in both reference tissue and areas of compression for anatomical measurements, fractional anisotropy (FA), and mean diffusivity (MD). The correlation between diffusion MR measures at the site of compression and evaluations of neurological function assessed using the modified Japanese Orthopaedic Association (mJOA) scale at multiple time points was evaluated. RESULTS The COVs for anatomical measurements (Torg ratio and canal diameter) were between 7% and 10%. The median COV for FA measurements at the site of compression was 9%, and for reference tissue at C1-2 it was 6%. The median COV for MD at the site of compression was approximately 12%, and for reference tissue at C1-2 it was 10%. The FA and MD measurements of C1-2 averaged 0.61 and 0.91 μm 2 /msec, respectively, whereas the FA and MD measurements at the site of compression averaged 0.51 and 1.26 μm 2 /msec, respectively. Both FA (slope = 0.037; R 2 = 0.3281, p < 0.0001) and MD (slope = -0.074; R 2 = 0.1101, p = 0.0084) were significantly correlated with the mJOA score. The FA decreased by approximately 0.032 units per mJOA unit decrease (R 2 = 0.2037, p < 0.0001), whereas the MD was increased by approximately 0.084 μm 2 /msec for every mJOA unit decrease (R 2 = 0.1016, p < 0.0001). CONCLUSIONS Quantitative DTI measurements of the spinal cord in patients with cervical stenosis with or without myelopathy have a median COV of 5%-10%, similar to anatomical measurements. The reproducibility of these measurements and significant correlation with functional outcome status suggest a potential role in the evaluation and longitudinal surveillance of nonoperatively treated patients. With respect to the specific DTI measurements, FA within the spinal cord appears slightly more sensitive to neurological function and more stable than measures of MD. Therefore, DTI of the spinal cord may be a clinically feasible imaging technique for longitudinally monitoring patients with cervical spondylotic myelopathy.

Studies on Trombiculid Mites (Chiggers) and Other Ectoparasites as Vectors of Rickettsial Infections

DTIC Science & Technology

1979-03-01

shrews which come In contact with the ground in endemic foci wre nevertheless Important In the ecology of ohIggwr-boz’ne raohttalosis in that they serve...chiggers of rats over vast distances, e.g. Nepal-Pakistan-and Africa. B. The genms Guntherana Is one of the major tame of trombiculids on rats in Now...6LEVEL * S.UDE ON i.MIoUzm crWn A 00 11130T103o ~FNAL sciNUTD’C RPE T by Charles L. Wiseman, Jr., M.D. t March 1979 (For the period I Sept 1969 to 30

77 FR 75946 - Radio Broadcasting Services; Dove Creek, CO

Federal Register 2010, 2011, 2012, 2013, 2014

2012-12-26

...]. Radio Broadcasting Services; Dove Creek, CO AGENCY: Federal Communications Commission. ACTION: Proposed... service at Dove Creek, Colorado. Channel 229C3 can be allotted at Dove Creek, Colorado, in compliance with the Commission's minimum distance separation requirements, at the proposed reference coordinates: 37...

40 CFR 258.55 - Assessment monitoring program.

Code of Federal Regulations, 2013 CFR

2013-07-01

... upgradient edge of the MSWLF unit and downgradient monitoring well screen (minimum distance of travel); (5... effects during a lifetime. For purposes of this subpart, systemic toxicants include toxic chemicals that cause effects other than cancer or mutation. (ii) [Reserved] (j) In establishing ground-water protection...

40 CFR 258.55 - Assessment monitoring program.

Code of Federal Regulations, 2011 CFR

2011-07-01

... upgradient edge of the MSWLF unit and downgradient monitoring well screen (minimum distance of travel); (5... effects during a lifetime. For purposes of this subpart, systemic toxicants include toxic chemicals that cause effects other than cancer or mutation. (ii) [Reserved] (j) In establishing ground-water protection...

40 CFR 258.55 - Assessment monitoring program.

Code of Federal Regulations, 2012 CFR

2012-07-01

... upgradient edge of the MSWLF unit and downgradient monitoring well screen (minimum distance of travel); (5... effects during a lifetime. For purposes of this subpart, systemic toxicants include toxic chemicals that cause effects other than cancer or mutation. (ii) [Reserved] (j) In establishing ground-water protection...

Rate-Compatible LDPC Codes with Linear Minimum Distance

NASA Technical Reports Server (NTRS)

Divsalar, Dariush; Jones, Christopher; Dolinar, Samuel

2009-01-01

A recently developed method of constructing protograph-based low-density parity-check (LDPC) codes provides for low iterative decoding thresholds and minimum distances proportional to block sizes, and can be used for various code rates. A code constructed by this method can have either fixed input block size or fixed output block size and, in either case, provides rate compatibility. The method comprises two submethods: one for fixed input block size and one for fixed output block size. The first mentioned submethod is useful for applications in which there are requirements for rate-compatible codes that have fixed input block sizes. These are codes in which only the numbers of parity bits are allowed to vary. The fixed-output-blocksize submethod is useful for applications in which framing constraints are imposed on the physical layers of affected communication systems. An example of such a system is one that conforms to one of many new wireless-communication standards that involve the use of orthogonal frequency-division modulation

Study of hopping type conduction from AC conductivity in multiferroic composite

NASA Astrophysics Data System (ADS)

Pandey, Rabichandra; Guha, Shampa; Pradhan, Lagen Kumar; Kumar, Sunil; Supriya, Sweety; Kar, Manoranjan

2018-05-01

0.5BiFe0.80Ti0.20O3-0.5Co0.5Ni0.5Fe2O4(BFTO-CNFO) multiferroic composite was prepared by planetary ball mill method. X-ray diffraction analysis confirms the formation of the compound with the simultaneous presence of spinel Co0.5Ni0.5Fe2O4 (CNFO) and perovskite BiFe0.80Ti0.20O3 (BFTO) phase. Temperature dependent dielectric permittivity and loss tangent were studied with a frequency range of 100Hz to 1MHz. AC conductivity study was performed to analyze the electrical conduction behaviour in the composite. Johnscher's power law was employed to the AC conductivity data to understand the hopping of localized charge carrier in the compound. The binding energy, minimum hopping distance and density of states of the charge carriers in the composite were evaluated from the AC conductivity data. Minimum hopping distance is found to be in order of Angstrom (Å).

Geometric characterization of separability and entanglement in pure Gaussian states by single-mode unitary operations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Adesso, Gerardo; CNR-INFM Coherentia, Naples; CNISM, Unita di Salerno, Salerno

2007-10-15

We present a geometric approach to the characterization of separability and entanglement in pure Gaussian states of an arbitrary number of modes. The analysis is performed adapting to continuous variables a formalism based on single subsystem unitary transformations that has been recently introduced to characterize separability and entanglement in pure states of qubits and qutrits [S. M. Giampaolo and F. Illuminati, Phys. Rev. A 76, 042301 (2007)]. In analogy with the finite-dimensional case, we demonstrate that the 1xM bipartite entanglement of a multimode pure Gaussian state can be quantified by the minimum squared Euclidean distance between the state itself andmore » the set of states obtained by transforming it via suitable local symplectic (unitary) operations. This minimum distance, corresponding to a, uniquely determined, extremal local operation, defines an entanglement monotone equivalent to the entropy of entanglement, and amenable to direct experimental measurement with linear optical schemes.« less

The Simplified Aircraft-Based Paired Approach With the ALAS Alerting Algorithm

NASA Technical Reports Server (NTRS)

Perry, Raleigh B.; Madden, Michael M.; Torres-Pomales, Wilfredo; Butler, Ricky W.

2013-01-01

This paper presents the results of an investigation of a proposed concept for closely spaced parallel runways called the Simplified Aircraft-based Paired Approach (SAPA). This procedure depends upon a new alerting algorithm called the Adjacent Landing Alerting System (ALAS). This study used both low fidelity and high fidelity simulations to validate the SAPA procedure and test the performance of the new alerting algorithm. The low fidelity simulation enabled a determination of minimum approach distance for the worst case over millions of scenarios. The high fidelity simulation enabled an accurate determination of timings and minimum approach distance in the presence of realistic trajectories, communication latencies, and total system error for 108 test cases. The SAPA procedure and the ALAS alerting algorithm were applied to the 750-ft parallel spacing (e.g., SFO 28L/28R) approach problem. With the SAPA procedure as defined in this paper, this study concludes that a 750-ft application does not appear to be feasible, but preliminary results for 1000-ft parallel runways look promising.

Optical design of microlens array for CMOS image sensors

NASA Astrophysics Data System (ADS)

Zhang, Rongzhu; Lai, Liping

2016-10-01

The optical crosstalk between the pixel units can influence the image quality of CMOS image sensor. In the meantime, the duty ratio of CMOS is low because of its pixel structure. These two factors cause the low detection sensitivity of CMOS. In order to reduce the optical crosstalk and improve the fill factor of CMOS image sensor, a microlens array has been designed and integrated with CMOS. The initial parameters of the microlens array have been calculated according to the structure of a CMOS. Then the parameters have been optimized by using ZEMAX and the microlens arrays with different substrate thicknesses have been compared. The results show that in order to obtain the best imaging quality, when the effect of optical crosstalk for CMOS is the minimum, the best distance between microlens array and CMOS is about 19.3 μm. When incident light successively passes through microlens array and the distance, obtaining the minimum facula is around 0.347 um in the active area. In addition, when the incident angle of the light is 0o 22o, the microlens array has obvious inhibitory effect on the optical crosstalk. And the anti-crosstalk distance between microlens array and CMOS is 0 μm 162 μm.

MINIMUM CORE MASSES FOR GIANT PLANET FORMATION WITH REALISTIC EQUATIONS OF STATE AND OPACITIES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Piso, Ana-Maria A.; Murray-Clay, Ruth A.; Youdin, Andrew N., E-mail: apiso@cfa.harvard.edu

2015-02-20

Giant planet formation by core accretion requires a core that is sufficiently massive to trigger runaway gas accretion in less than the typical lifetime of protoplanetary disks. We explore how the minimum required core mass, M {sub crit}, depends on a non-ideal equation of state (EOS) and on opacity changes due to grain growth across a range of stellocentric distances from 5-100 AU. This minimum M {sub crit} applies when planetesimal accretion does not substantially heat the atmosphere. Compared to an ideal gas polytrope, the inclusion of molecular hydrogen (H{sub 2}) dissociation and variable occupation of H{sub 2} rotational statesmore » increases M {sub crit}. Specifically, M {sub crit} increases by a factor of ∼2 if the H{sub 2} spin isomers, ortho- and parahydrogen, are in thermal equilibrium, and by a factor of ∼2-4 if the ortho-to-para ratio is fixed at 3:1. Lower opacities due to grain growth reduce M {sub crit}. For a standard disk model around a Solar mass star, we calculate M {sub crit} ∼ 8 M {sub ⊕} at 5 AU, decreasing to ∼5 M {sub ⊕} at 100 AU, for a realistic EOS with an equilibrium ortho-to-para ratio and for grain growth to centimeter-sizes. If grain coagulation is taken into account, M {sub crit} may further reduce by up to one order of magnitude. These results for the minimum critical core mass are useful for the interpretation of surveys that find exoplanets at a range of orbital distances.« less

Operational design and pressure response of large-scale compressed air energy storage in porous formations

NASA Astrophysics Data System (ADS)

Wang, Bo; Bauer, Sebastian

2017-04-01

With the rapid growth of energy production from intermittent renewable sources like wind and solar power plants, large-scale energy storage options are required to compensate for fluctuating power generation on different time scales. Compressed air energy storage (CAES) in porous formations is seen as a promising option for balancing short-term diurnal fluctuations. CAES is a power-to-power energy storage, which converts electricity to mechanical energy, i.e. highly pressurized air, and stores it in the subsurface. This study aims at designing the storage setup and quantifying the pressure response of a large-scale CAES operation in a porous sandstone formation, thus assessing the feasibility of this storage option. For this, numerical modelling of a synthetic site and a synthetic operational cycle is applied. A hypothetic CAES scenario using a typical anticline structure in northern Germany was investigated. The top of the storage formation is at 700 m depth and the thickness is 20 m. The porosity and permeability were assumed to have a homogenous distribution with a value of 0.35 and 500 mD, respectively. According to the specifications of the Huntorf CAES power plant, a gas turbine producing 321 MW power with a minimum inlet pressure of 43 bars at an air mass flowrate of 417 kg/s was assumed. Pressure loss in the gas wells was accounted for using an analytical solution, which defines a minimum bottom hole pressure of 47 bars. Two daily extraction cycles of 6 hours each were set to the early morning and the late afternoon in order to bypass the massive solar energy production around noon. A two-year initial filling of the reservoir with air and ten years of daily cyclic operation were numerically simulated using the Eclipse E300 reservoir simulator. The simulation results show that using 12 wells the storage formation with a permeability of 500 mD can support the required 6-hour continuous power output of 321MW, which corresponds an energy output of 3852 MWh per day. The average bottom hole pressure is 87 bars at the beginning of cyclic operation and reduces to 79 bars after 10 years. This pressure drop over time is caused by the open boundary conditions defined at the model edges and is not influenced by the cyclic operation. In the storage formation, the pressure response induced by the initial filling can be observed in the whole model domain, and a maximum pressure built-up of about 31 bars and 3 bars are observed near the wells and at a distance of 10 km from the wells, respectively. During the cyclic operation, however, pressure fluctuations of more than 1 bar can only be observed within the gas phase. Assuming formations with different permeabilities, a sensitivity analysis is carried out to find the number of wells required. Results show that the number of wells required does not linearly decrease with increasing permeability of the storage formation due to well interference during air extraction.

Packed Planetary Systems

NASA Astrophysics Data System (ADS)

Barnes, R.; Greenberg, R.

2005-08-01

Planetary systems display a wide range of appearances, with apparently arbitrary values of semi-major axis, eccentricity, etc. We reduce the complexity of orbital configurations to a single value, δ , which is a measure of how close, over secular timescales ( ˜10,000 orbits), two consecutive planets come to each other. We measure this distance relative to the sum of the radii of their Hill spheres, sometimes referred to as mutual Hill radii (MHR). We determine the closest approach distance by numerically integrating the entire system on coplanar orbits, using minimum masses. For non-resonant systems, close approach occurs during apsidal alignment, either parallel or anti-parallel. For resonant pairs the distance at conjunction determines the closest approach distance. Previous analytic work found that planets on circular orbits were assuredly unstable if they came within 3.5 MHR (i.e. Gladman 1993; Chambers, Wetherill & Boss 1996). We find that most known pairs of jovian planets (including those in our solar system) come within 3.5 -- 7 MHR of each other. We also find that several systems are unstable (their closest approach distance is less than 3.5 MHR). These systems, if they are real, probably exist in an observationally permitted location somewhat different from the current best fit. In these cases, the planets' closest approach distance will most likely also be slightly larger than 3.5 MHR. Most pairs beyond 7 MHR probably experienced post-formation migration (i.e. tidal circularization, inward scattering of small bodies) which moved them further apart. This result is even more remarkable since we have used the minimum masses; most likely the systems are inclined to the line of sight, making the Hill spheres larger, and shrinking δ . This dense packing may reflect a tendency for planets to form as close together as they can without being dynamically unstable. This result further implies there may be a large number of smaller, currently undetectable companions packed in orbits around stars with known planets.

CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field

DOE PAGES

Lee, Jumin; Cheng, Xi; Swails, Jason M.; ...

2015-11-12

Here we report that proper treatment of nonbonded interactions is essential for the accuracy of molecular dynamics (MD) simulations, especially in studies of lipid bilayers. The use of the CHARMM36 force field (C36 FF) in different MD simulation programs can result in disagreements with published simulations performed with CHARMM due to differences in the protocols used to treat the long-range and 1-4 nonbonded interactions. In this study, we systematically test the use of the C36 lipid FF in NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM. A wide range of Lennard-Jones (LJ) cutoff schemes and integrator algorithms were tested to find themore » optimal simulation protocol to best match bilayer properties of six lipids with varying acyl chain saturation and head groups. MD simulations of a 1,2-dipalmitoyl-sn-phosphatidylcholine (DPPC) bilayer were used to obtain the optimal protocol for each program. MD simulations with all programs were found to reasonably match the DPPC bilayer properties (surface area per lipid, chain order parameters, and area compressibility modulus) obtained using the standard protocol used in CHARMM as well as from experiments. The optimal simulation protocol was then applied to the other five lipid simulations and resulted in excellent agreement between results from most simulation programs as well as with experimental data. AMBER compared least favorably with the expected membrane properties, which appears to be due to its use of the hard-truncation in the LJ potential versus a force-based switching function used to smooth the LJ potential as it approaches the cutoff distance. The optimal simulation protocol for each program has been implemented in CHARMM-GUI. This protocol is expected to be applicable to the remainder of the additive C36 FF including the proteins, nucleic acids, carbohydrates, and small molecules.« less

Longitudinal thalamic diffusion changes after middle cerebral artery infarcts

PubMed Central

Herve, D; Molko, N; Pappata, S; Buffon, F; LeBihan, D; Bousser, M; Chabriat, H

2005-01-01

Background: Cerebral infarcts are responsible for functional alterations and microscopic tissue damage at distance from the ischaemic area. Such remote effects have been involved in stroke recovery. Thalamic hypometabolism is related to motor recovery in middle cerebral artery (MCA) infarcts but little is known concerning the tissue changes underlying these metabolic changes. Diffusion tensor imaging (DTI) is highly sensitive to microstructural tissue alterations and can be used to quantify in vivo the longitudinal microscopic tissue changes occurring in the thalamus after MCA infarcts in humans. Methods: Nine patients underwent DTI after an isolated MCA infarct. Mean diffusivity (MD), fractional anisotropy (FA), and thalamic region volume were measured from the first week to the sixth month after stroke onset in these patients and in 10 age matched controls. Results: MD significantly increased in the ipsilateral thalamus between the first and the sixth month (0.766x10–3 mm2/s first month; 0.792x10–3 mm2/s third month; 0.806x10–3 mm2/s sixth month). No significant modification of FA was detected. In six patients, the ipsilateral/contralateral index of MD was higher than the upper limit of the 95% CI calculated in 10 age matched controls. An early decrease of MD preceded the increase of ipsilateral thalamic diffusion in one patient at the first week and in two other patients at the first month. Conclusion: After MCA infarcts, an increase in diffusion is observed with DTI in the ipsilateral thalamus later than 1 month after the stroke onset. This is presumably because of the progressive loss of neurons and/or glial cells. In some patients, this increase is preceded by a transient decrease in diffusion possibly related to an early swelling of these cells or to microglial activation. Further studies in larger series are needed to assess the clinical correlates of these findings. PMID:15654032

CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field.

PubMed

Lee, Jumin; Cheng, Xi; Swails, Jason M; Yeom, Min Sun; Eastman, Peter K; Lemkul, Justin A; Wei, Shuai; Buckner, Joshua; Jeong, Jong Cheol; Qi, Yifei; Jo, Sunhwan; Pande, Vijay S; Case, David A; Brooks, Charles L; MacKerell, Alexander D; Klauda, Jeffery B; Im, Wonpil

2016-01-12

Proper treatment of nonbonded interactions is essential for the accuracy of molecular dynamics (MD) simulations, especially in studies of lipid bilayers. The use of the CHARMM36 force field (C36 FF) in different MD simulation programs can result in disagreements with published simulations performed with CHARMM due to differences in the protocols used to treat the long-range and 1-4 nonbonded interactions. In this study, we systematically test the use of the C36 lipid FF in NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM. A wide range of Lennard-Jones (LJ) cutoff schemes and integrator algorithms were tested to find the optimal simulation protocol to best match bilayer properties of six lipids with varying acyl chain saturation and head groups. MD simulations of a 1,2-dipalmitoyl-sn-phosphatidylcholine (DPPC) bilayer were used to obtain the optimal protocol for each program. MD simulations with all programs were found to reasonably match the DPPC bilayer properties (surface area per lipid, chain order parameters, and area compressibility modulus) obtained using the standard protocol used in CHARMM as well as from experiments. The optimal simulation protocol was then applied to the other five lipid simulations and resulted in excellent agreement between results from most simulation programs as well as with experimental data. AMBER compared least favorably with the expected membrane properties, which appears to be due to its use of the hard-truncation in the LJ potential versus a force-based switching function used to smooth the LJ potential as it approaches the cutoff distance. The optimal simulation protocol for each program has been implemented in CHARMM-GUI. This protocol is expected to be applicable to the remainder of the additive C36 FF including the proteins, nucleic acids, carbohydrates, and small molecules.

Transition paths of Met-enkephalin from Markov state modeling of a molecular dynamics trajectory.

PubMed

Banerjee, Rahul; Cukier, Robert I

2014-03-20

Conformational states and their interconversion pathways of the zwitterionic form of the pentapeptide Met-enkephalin (MetEnk) are identified. An explicit solvent molecular dynamics (MD) trajectory is used to construct a Markov state model (MSM) based on dihedral space clustering of the trajectory, and transition path theory (TPT) is applied to identify pathways between open and closed conformers. In the MD trajectory, only four of the eight backbone dihedrals exhibit bistable behavior. Defining a conformer as the string XXXX with X = "+" or "-" denoting, respectively, positive or negative values of a given dihedral angle and obtaining the populations of these conformers shows that only four conformers are highly populated, implying a strong correlation among these dihedrals. Clustering in dihedral space to construct the MSM finds the same four bistable dihedral angles. These state populations are very similar to those found directly from the MD trajectory. TPT is used to obtain pathways, parametrized by committor values, in dihedral state space that are followed in transitioning from closed to open states. Pathway costs are estimated by introducing a kinetics-based procedure that orders pathways from least (shortest) to greater cost paths. The least costly pathways in dihedral space are found to only involve the same XXXX set of dihedral angles, and the conformers accessed in the closed to open transition pathways are identified. For these major pathways, a correlation between reaction path progress (committors) and the end-to-end distance is identified. A dihedral space principal component analysis of the MD trajectory shows that the first three modes capture most of the overall fluctuation, and pick out the same four dihedrals having essentially all the weight in those modes. A MSM based on root-mean-square backbone clustering was also carried out, with good agreement found with dihedral clustering for the static information, but with results that differ significantly for the pathway analysis.

Functional electrical stimulation for chronic heart failure: a meta-analysis.

PubMed

Smart, Neil A; Dieberg, Gudrun; Giallauria, Francesco

2013-07-15

We conducted a meta-analysis of randomized, controlled trials of combined electrical stimulation versus conventional exercise training or placebo control in heart failure patients. A systematic search was conducted of Medline (Ovid) (1950-September 2011), Embase.com (1974-September 2011), Cochrane Central Register of Controlled Trials and CINAHL (1981-September 2011). The search strategy included a mix of MeSH and free text terms for the key concepts heart failure, exercise training and functional electrical stimulation (FES). FES produced inferior improvements in peak VO2 when compared to cycle training: mean difference (MD) -0.32 ml.kg(-1).min(-1) (95% C.I. -0.63 to -0.02 ml.kg(-1).min(-1), p=0.04), however FES elicited superior improvements in peak VO2: MD 2.30 ml.kg(-1).min(-1) (95% C.I. 1.98 to 2.62 ml.kg(-1).min(-1), p<0.00001); and six minute walk distance to sedentary care or sham FES; MD 46.9 m (95% C.I. 22.5 to 71.3m, p=0.0002). There was no difference in change in quality of life between cycling and FES, but FES elicited significantly larger improvements in Minnesota Living with Heart Failure score than placebo or sham treatment; MD 1.15 (95% C.I. 0.69 to 1.61, p<0.00001). Moreover, the total FES intervention hours were strongly correlated with change in peak VO2, (r=0.80, p=0.02). Passive or active exercise is beneficial for patients with moderate to severe heart failure, but active cycling, or other aerobic/resistance activity is preferred in patients with heart failure who are able to exercise, and FES is the preferred modality in those unable to actively exercise. The benefits of FES may however, be smaller than those observed in conventional exercise training. Aggregate hours of electrical stimulation therapy were associated with larger improvements in cardio-respiratory fitness. Copyright © 2011 Elsevier Ireland Ltd. All rights reserved.

Covalence of atoms in the heavier transition metals*

PubMed Central

Pauling, Linus

1977-01-01

The observed magnetic properties of the heavier transition metals permit them to have larger metallic valences than their iron-group congeners. With 0.72 metallic orbital, as found for the iron-group metals, the maximum metallic valence and minimum interatomic distance would occur for 8.28 transargononic electrons. The curves of observed interatomic distances for the close-packed metals of the second and third long periods have minima at this point, supporting the assignment of high valences to these metals. Values of the single-bond radii corresponding to these valences are calculated. PMID:16592407

75 FR 6162 - Airworthiness Directives; McDonnell Douglas Corporation Model DC-9-81 (MD-81), DC-9-82 (MD-82...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-02-08

... Corporation Model DC- 9-81 (MD-81), DC-9-82 (MD-82), DC-9-83 (MD-83), DC-9-87 (MD-87), and MD-88 Airplanes... Model DC-9-81 (MD-81), DC-9-82 (MD-82), DC-9-83 (MD-83), DC-9-87 (MD-87), and MD-88 airplanes. This...., Washington, DC 20590, between 9 a.m. and 5 p.m., Monday through Friday, except Federal holidays. For service...

Beyond Jcrit: a critical curve for suppression of H2-cooling in protogalaxies

NASA Astrophysics Data System (ADS)

Wolcott-Green, J.; Haiman, Z.; Bryan, G. L.

2017-08-01

Suppression of H2-cooling in early protogalaxies has important implications for the formation of supermassive black hole seeds, the first generation of stars and the epoch of reionization. This suppression can occur via photodissociation of H2 (by ultraviolet Lyman-Werner [LW] photons) or by photodetachment of H-, a precursor in H2 formation (by infrared [IR] photons). Previous studies have typically adopted idealized spectra, with a blackbody or a power-law shape, in modelling the chemistry of metal-free protogalaxies, and utilized a single parameter, the critical UV flux, or Jcrit, to determine whether H2-cooling is prevented. This can be misleading, as independent of the spectral shape, there is a critical curve in the (k_LW,k_H^-) plane, where kLW and k_H^- are the H2-dissocation rates by LW and IR photons, which determines whether a protogalaxy can cool below ˜1000 K. We use a one-zone model to follow the chemical and thermal evolution of gravitationally collapsing protogalactic gas, to compute this critical curve and provide an accurate analytical fit for it. We improve on previous works by considering a variety of more realistic Pop III or Pop II-type spectra from population synthesis models and perform fully frequency-dependent calculations of the H2-photodissociation rates for each spectrum. We compute the ratio k_LW/k_H^- for each spectrum, as well as the minimum stellar mass M*, for various IMFs and metallicities, required to prevent cooling in a neighbouring halo a distance d away. We provide critical M*/d2 values for suppression of H2-cooling, with analytic fits, which can be used in future studies.

Correlation between Marek's disease virus pathotype and replication.

PubMed

Dunn, John R; Auten, Kiva; Heidari, Mohammad; Buscaglia, Celina

2014-06-01

Marek's disease (MD) virus (MDV) is an alphaherpesvirus that causes MD, a lymphoproliferative disease in chickens. Pathotyping has become an increasingly important assay for monitoring shifts in virulence of field strains; however, it is time-consuming and expensive, and alternatives are needed to provide fast answers in the face of current outbreaks. The purpose of this study was to determine whether differences in virus replication between pathotypes that have been reported using a small number of virulent (v) and very virulent plus (vv+) MDV strains could be confirmed with a large collection of MD viruses. Based on pilot study data, bursa, brain, and lung samples were collected at 9 and 11 days postinoculation (dpi) from birds challenged with 1 of 15 MDV strains. The correlation between virus replication and virulence was confirmed between vMDV strains and higher virulent strains, but in most cases, there was no significant difference between very virulent (vv) and vv+MDV groups. At both 9 and 11 dpi, chickens infected with vv and vv+MDV had significantly lower body weights and relative thymus and bursa weights compared with chickens challenged with vMDV. However, similar to virus quantity, there was no significant difference between weights in birds challenged with vv or vv+MDV. The significant differences observed in maternal antibody negative (ab-) chickens were not significant in maternal antibody positive (ab+) chickens, demonstrating the requirement of ab- birds for this type of comparison. These data do not support the use of virus replication or organ weights as an alternative to pathotyping for discrimination between all three virulent MDV pathotypes but may be useful for determining a virus replication threshold to choose which field strains meet a minimum virulence to be pathotyped by traditional methods.

Idiopathic sudden sensorineural hearing loss and ménière syndrome: The role of cerebral venous drainage.

PubMed

Ciccone, M M; Scicchitano, P; Gesualdo, M; Cortese, F; Zito, A; Manca, F; Boninfante, B; Recchia, P; Leogrande, D; Viola, D; Damiani, M; Gambacorta, V; Piccolo, A; De Ceglie, V; Quaranta, N

2018-02-01

To evaluate the influence of cerebral venous drainage on the pathogenesis of idiopathic sudden sensorineural hearing loss (ISSHL) and Ménière syndrome (MD). Observational, prospective, cohort study. ENT and Cardiology Departments (University of Bari, Policlinico Hospital, Bari, Italy). We enrolled 59 consecutive patients (32 males, mean age 53.05 + 15.37 years): 40 ISSHL and 19 MD. All patients underwent physical examination, biochemical evaluation (glycemic and lipid profile, viral serology, C reactive protein, etc), audiometric (tonal, vocal, vestibular evoked myogenic potentials and auditory brainstem response test) and impedentiometric examination. The pure tone average (PTA) was calculated for the following frequencies: 250, 500, 1000, 2000, 3000, 4000, 8000. An echo-color Doppler evaluation of the venous cerebral veins, internal jugular (IJV) and vertebral veins (VV) at supine and 90° position was performed. No morphological alterations were found both in patients and controls. There were no signs of stenosis, blocked flow, membranes, etc. We found lower minimum, mean and maximum velocities in distal IJVs (P = .019; P = .013; P = .022; respectively) and left VVs (P = .027; P = .008; P = .001; respectively) in supine (0°) position in both MD and ISSHL patients as compared to controls. The same was for orthostatic position (90°). We found negative correlations between the velocities in extracranial veins and PTA values: therefore, the worst the audiometric performance of the subjects, the lower the velocities in the venous cerebral drainage. Idiopathic sudden sensorineural hearing loss and Ménière syndrome patients showed altered venous flow in IJVs and VVs as compared to controls, independently from posture. This different behavior of venous tone control can influence the ear performance and may have a role in the pathogenesis of both diseases. © 2017 John Wiley & Sons Ltd.

Vision-related quality of life after transsphenoidal surgery for pituitary adenoma.

PubMed

Okamoto, Yoshifumi; Okamoto, Fumiki; Yamada, Shozo; Honda, Maiko; Hiraoka, Takahiro; Oshika, Tetsuro

2010-07-01

PURPOSE. To use the 25-item National Eye Institute Visual Function Questionnaire (VFQ-25) to evaluate vision-related quality of life (VR-QOL) in patients with pituitary adenoma who undergo transsphenoidal surgery. METHODS. The VFQ-25 was self-administered by 74 patients with pituitary adenoma before and 3 months after surgery. Pre- and postoperative clinical data were collected, including age, sex, tumor type and size, logarithm of minimum angle of resolution best corrected visual acuity (logMAR BCVA), critical flicker fusion frequency, static perimetry scores (mean deviation [MD] and corrected pattern SD [CPSD]), duration of ocular symptoms, and number of systemic comorbidities. RESULTS. Seventy-four patients with a mean age of 48.2 years were studied. Transsphenoidal surgery for pituitary adenoma significantly improved logMAR BCVA and critical fusion flicker frequency in the worse-seeing eye and MD and CPSD scores in both the better- and worse-seeing eyes (P < 0.001). The VFQ-25 composite score and all subscale scores, except those for the general health and color vision subscales, improved significantly (P < 0.05). A multivariate regression analysis revealed that the preoperative VFQ-25 composite score and the preoperative MD and CPSD scores in the better-seeing eye were related to the postoperative VFQ-25 composite score (P < 0.05). CONCLUSIONS. This study quantitatively demonstrated that transsphenoidal surgery can dramatically improve VR-QOL in pituitary adenoma and that the preoperative VFQ-25 composite score and visual field disturbance in the better-seeing eye are particularly important predictors associated with the postoperative VR-QOL. The use of VFQ-25 provides a more comprehensive overview of the effectiveness of transsphenoidal surgery.

Charged nanoparticle attraction in multivalent salt solution: A classical-fluids density functional theory and molecular dynamics study

DOE PAGES

Salerno, K. Michael; Frischknecht, Amalie L.; Stevens, Mark J.

2016-04-08

Here, negatively charged nanoparticles (NPs) in 1:1, 1:2, and 1:3 electrolyte solutions are studied in a primitive ion model using molecular dynamics (MD) simulations and classical density functional theory (DFT). We determine the conditions for attractive interactions between the like-charged NPs. Ion density profiles and NP–NP interaction free energies are compared between the two methods and are found to be in qualitative agreement. The NP interaction free energy is purely repulsive for monovalent counterions, but can be attractive for divalent and trivalent counterions. Using DFT, the NP interaction free energy for different NP diameters and charges is calculated. The depthmore » and location of the minimum in the interaction depend strongly on the NPs’ charge. For certain parameters, the depth of the attractive well can reach 8–10 k BT, indicating that kinetic arrest and aggregation of the NPs due to electrostatic interactions is possible. Rich behavior arises from the geometric constraints of counterion packing at the NP surface. Layering of counterions around the NPs is observed and, as secondary counterion layers form the minimum of the NP–NP interaction free energy shifts to larger separation, and the depth of the free energy minimum varies dramatically. We find that attractive interactions occur with and without NP overcharging.« less

SQUEEZE-E: The Optimal Solution for Molecular Simulations with Periodic Boundary Conditions.

PubMed

Wassenaar, Tsjerk A; de Vries, Sjoerd; Bonvin, Alexandre M J J; Bekker, Henk

2012-10-09

In molecular simulations of macromolecules, it is desirable to limit the amount of solvent in the system to avoid spending computational resources on uninteresting solvent-solvent interactions. As a consequence, periodic boundary conditions are commonly used, with a simulation box chosen as small as possible, for a given minimal distance between images. Here, we describe how such a simulation cell can be set up for ensembles, taking into account a priori available or estimable information regarding conformational flexibility. Doing so ensures that any conformation present in the input ensemble will satisfy the distance criterion during the simulation. This helps avoid periodicity artifacts due to conformational changes. The method introduces three new approaches in computational geometry: (1) The first is the derivation of an optimal packing of ensembles, for which the mathematical framework is described. (2) A new method for approximating the α-hull and the contact body for single bodies and ensembles is presented, which is orders of magnitude faster than existing routines, allowing the calculation of packings of large ensembles and/or large bodies. 3. A routine is described for searching a combination of three vectors on a discretized contact body forming a reduced base for a lattice with minimal cell volume. The new algorithms reduce the time required to calculate packings of single bodies from minutes or hours to seconds. The use and efficacy of the method is demonstrated for ensembles obtained from NMR, MD simulations, and elastic network modeling. An implementation of the method has been made available online at http://haddock.chem.uu.nl/services/SQUEEZE/ and has been made available as an option for running simulations through the weNMR GRID MD server at http://haddock.science.uu.nl/enmr/services/GROMACS/main.php .

Insights into the glycyl radical enzyme active site of benzylsuccinate synthase: a computational study.

PubMed

Bharadwaj, Vivek S; Dean, Anthony M; Maupin, C Mark

2013-08-21

The fumarate addition reaction, catalyzed by the enzyme benzylsuccinate synthase (BSS), is considered to be one of the most intriguing and energetically challenging reactions in biology. BSS belongs to the glycyl radical enzyme family and catalyzes the fumarate addition reaction, which enables microorganisms to utilize hydrocarbons as an energy source under anaerobic conditions. Unfortunately, the extreme sensitivity of the glycyl radical to oxygen has hampered the structural and kinetic characterization of BSS, thereby limiting our knowledge on this enzyme. To enhance our molecular-level understanding of BSS, a computational approach involving homology modeling, docking studies, and molecular dynamics (MD) simulations has been used to deduce the structure of BSS's catalytic subunit (BSSα) and illuminate the molecular basis for the fumarate addition reaction. We have identified two conserved and distinct binding pockets at the BSSα active site: a hydrophobic pocket for toluene binding and a polar pocket for fumaric acid binding. Subsequent dynamical and energetic evaluations have identified Glu509, Ser827, Leu390, and Phe384 as active site residues critical for substrate binding. The orientation of substrates at the active site observed in MD simulations is consistent with experimental observations of the syn addition of toluene to fumaric acid. It is also found that substrate binding tightens the active site and restricts the conformational flexibility of the thiyl radical, leading to hydrogen transfer distances conducive to the proposed reaction mechanism. The stability of substrates at the active site and the occurrence of feasible radical transfer distances between the thiyl radical, substrates, and the active site glycine indicate a substrate-assisted radical transfer pathway governing fumarate addition.

A Mechanistic Understanding of Allosteric Immune Escape Pathways in the HIV-1 Envelope Glycoprotein

PubMed Central

Sethi, Anurag; Tian, Jianhui; Derdeyn, Cynthia A.; Korber, Bette; Gnanakaran, S.

2013-01-01

The HIV-1 envelope (Env) spike, which consists of a compact, heterodimeric trimer of the glycoproteins gp120 and gp41, is the target of neutralizing antibodies. However, the high mutation rate of HIV-1 and plasticity of Env facilitates viral evasion from neutralizing antibodies through various mechanisms. Mutations that are distant from the antibody binding site can lead to escape, probably by changing the conformation or dynamics of Env; however, these changes are difficult to identify and define mechanistically. Here we describe a network analysis-based approach to identify potential allosteric immune evasion mechanisms using three known HIV-1 Env gp120 protein structures from two different clades, B and C. First, correlation and principal component analyses of molecular dynamics (MD) simulations identified a high degree of long-distance coupled motions that exist between functionally distant regions within the intrinsic dynamics of the gp120 core, supporting the presence of long-distance communication in the protein. Then, by integrating MD simulations with network theory, we identified the optimal and suboptimal communication pathways and modules within the gp120 core. The results unveil both strain-dependent and -independent characteristics of the communication pathways in gp120. We show that within the context of three structurally homologous gp120 cores, the optimal pathway for communication is sequence sensitive, i.e. a suboptimal pathway in one strain becomes the optimal pathway in another strain. Yet the identification of conserved elements within these communication pathways, termed inter-modular hotspots, could present a new opportunity for immunogen design, as this could be an additional mechanism that HIV-1 uses to shield vulnerable antibody targets in Env that induce neutralizing antibody breadth. PMID:23696718

13CO Survey of Northern Intermediate-Mass Star-Forming Regions

NASA Astrophysics Data System (ADS)

Lundquist, Michael J.; Kobulnicky, H. A.; Kerton, C. R.

2014-01-01

We conducted a survey of 13CO with the OSO 20-m telescope toward 68 intermediate-mass star-forming regions (IM SFRs) visible in the northern hemisphere. These regions have mostly been excluded from previous CO surveys and were selected from IRAS colors that specify cool dust and large PAH contribution. These regions are known to host stars up to, but not exceeding, about 8 solar masses. We detect 13CO in 57 of the 68 IM SFRs down to a typical RMS of ~50 mK. We present kinematic distances, minimum column densities, and minimum masses for these IM SFRs.

Tracking of white-tailed deer migration by Global Positioning System

USGS Publications Warehouse

Nelson, M.E.; Mech, L.D.; Frame, P.F.

2004-01-01

Based on global positioning system (GPS) radiocollars in northeastern Minnesota, deer migrated 23-45 km in spring during 31-356 h, deviating a maximum 1.6-4.0 km perpendicular from a straight line of travel between their seasonal ranges. They migrated a minimum of 2.1-18.6 km/day over 11-56 h during 2-14 periods of travel. Minimum travel during 1-h intervals averaged 1.5 km/h. Deer paused 1-12 times, averaging 24 h/pause. Deer migrated similar distances in autumn with comparable rates and patterns of travel.

Real-time stop sign detection and distance estimation using a single camera

NASA Astrophysics Data System (ADS)

Wang, Wenpeng; Su, Yuxuan; Cheng, Ming

2018-04-01

In modern world, the drastic development of driver assistance system has made driving a lot easier than before. In order to increase the safety onboard, a method was proposed to detect STOP sign and estimate distance using a single camera. In STOP sign detection, LBP-cascade classifier was applied to identify the sign in the image, and the principle of pinhole imaging was based for distance estimation. Road test was conducted using a detection system built with a CMOS camera and software developed by Python language with OpenCV library. Results shows that that the proposed system reach a detection accuracy of maximum of 97.6% at 10m, a minimum of 95.00% at 20m, and 5% max error in distance estimation. The results indicate that the system is effective and has the potential to be used in both autonomous driving and advanced driver assistance driving systems.

A simplified flight-test method for determining aircraft takeoff performance that includes effects of pilot technique

NASA Technical Reports Server (NTRS)

Larson, T. J.; Schweikhard, W. G.

1974-01-01

A method for evaluating aircraft takeoff performance from brake release to air-phase height that requires fewer tests than conventionally required is evaluated with data for the XB-70 airplane. The method defines the effects of pilot technique on takeoff performance quantitatively, including the decrease in acceleration from drag due to lift. For a given takeoff weight and throttle setting, a single takeoff provides enough data to establish a standardizing relationship for the distance from brake release to any point where velocity is appropriate to rotation. The lower rotation rates penalized takeoff performance in terms of ground roll distance; the lowest observed rotation rate required a ground roll distance that was 19 percent longer than the highest. Rotations at the minimum rate also resulted in lift-off velocities that were approximately 5 knots lower than the highest rotation rate at any given lift-off distance.

Ranging algebraically with more observations than unknowns

NASA Astrophysics Data System (ADS)

Awange, J. L.; Fukuda, Y.; Takemoto, S.; Ateya, I. L.; Grafarend, E. W.

2003-07-01

In the recently developed Spatial Reference System that is designed to check and control the accuracy of the three-dimensional coordinate measuring machines and tooling equipment (Metronom US., Inc., Ann Arbor: http://www.metronomus.com), the coordinates of the edges of the instrument are computed from distances of the bars. The use of distances in industrial application is fast gaining momentum just as in Geodesy and in Geophysical applications and thus necessitating efficient algorithms to solve the nonlinear distance equations. Whereas the ranging problem with minimum known stations was considered in our previous contribution in the same Journal, the present contribution extends to the case where one is faced with many distance observations than unknowns (overdetermined case) as is usually the case in practise. Using the Gauss-Jacobi Combinatorial approach, we demonstrate how one can proceed to position without reverting to iterative and linearizing procedures such as Newton's or Least Squares approach.

Md-miR156ab and Md-miR395 Target WRKY Transcription Factors to Influence Apple Resistance to Leaf Spot Disease.

PubMed

Zhang, Qiulei; Li, Yang; Zhang, Yi; Wu, Chuanbao; Wang, Shengnan; Hao, Li; Wang, Shengyuan; Li, Tianzhong

2017-01-01

MicroRNAs (miRNAs) are key regulators of gene expression that post-transcriptionally regulate transcription factors involved in plant physiological activities. Little is known about the effects of miRNAs in disease resistance in apple ( Malus × domestica ). We globally profiled miRNAs in the apple cultivar Golden Delicious (GD) infected or not with the apple leaf spot fungus Alternaria alternaria f. sp. mali (ALT1), and identified 58 miRNAs that exhibited more than a 2-fold upregulation upon ALT1 infection. We identified a pair of miRNAs that target protein-coding genes involved in the defense response against fungal pathogens; Md-miR156ab targets a novel WRKY transcription factor, MdWRKYN1, which harbors a TIR and a WRKY domain. Md-miR395 targets another transcription factor, MdWRKY26, which contains two WRKY domains. Real-time PCR analysis showed that Md-miR156ab and Md-miR395 levels increased, while MdWRKYN1 and MdWRKY26 expression decreased in ALT1-inoculated GD leaves; furthermore, the overexpression of Md-miR156ab and Md-miR395 resulted in a significant reduction in MdWRKYN1 and MdWRKY26 expression. To investigate whether these miRNAs and their targets play a crucial role in plant defense, we overexpressed MdWRKYN1 or knocked down Md-miR156ab activity, which in both cases enhanced the disease resistance of the plants by upregulating the expression of the WRKY-regulated pathogenesis-related (PR) protein-encoding genes MdPR3-1, MdPR3-2, MdPR4, MdPR5, MdPR10-1 , and MdPR10-2 . In a similar analysis, we overexpressed MdWRKY26 or suppressed Md-miR395 activity, and found that many PR protein-encoding genes were also regulated by MdWRKY26 . In GD, ALT-induced Md-miR156ab and Md-miR395 suppress MdWRKYN1 and MdWRKY26 expression, thereby decreasing the expression of some PR genes, and resulting in susceptibility to ALT1.

Apple MdACS6 Regulates Ethylene Biosynthesis During Fruit Development Involving Ethylene-Responsive Factor.

PubMed

Li, Tong; Tan, Dongmei; Liu, Zhi; Jiang, Zhongyu; Wei, Yun; Zhang, Lichao; Li, Xinyue; Yuan, Hui; Wang, Aide

2015-10-01

Ethylene biosynthesis in plants involves different 1-aminocyclopropane-1-carboxylic acid synthase (ACS) genes. The regulation of each ACS gene during fruit development is unclear. Here, we characterized another apple (Malus×domestica) ACS gene, MdACS6. The transcript of MdACS6 was observed not only in fruits but also in other tissues. During fruit development, MdACS6 was initiated at a much earlier stage, whereas MdACS3a and MdACS1 began to be expressed at 35 d before harvest and immediateley after harvest, respectively. Moreover, the enzyme activity of MdACS6 was significantly lower than that of MdACS3a and MdACS1, accounting for the low ethylene biosynthesis in young fruits. Overexpression of MdACS6 (MdACS6-OE) by transient assay in apple showed enhanced ethylene production, and MdACS3a was induced in MdACS6-OE fruits but not in control fruits. In MdACS6 apple fruits silenced by the virus-induced gene silencing (VIGS) system (MdACS6-AN), neither ethylene production nor MdACS3a transcript was detectable. In order to explore the mechanism through which MdACS3a was induced in MdACS6-OE fruits, we investigated the expression of apple ethylene-responsive factor (ERF) genes. The results showed that the expression of MdERF2 was induced in MdACS6-OE fruits and inhibited in MdACS6-AN fruits. Yeast one-hybrid assay showed that MdERF2 protein could bind to the promoter of MdACS3a. Moreover, down-regulation of MdERF2 in apple flesh callus led to a decrease of MdACS3a expression, demonstrating the regulation of MdERF2 on MdACS3a. The mechanism through which MdACS6 regulates the action of MdACS3a was discussed. © The Author 2015. Published by Oxford University Press on behalf of Japanese Society of Plant Physiologists. All rights reserved. For permissions, please email: journals.permissions@oup.com.

Transitions between corona, glow, and spark regimes of nanosecond repetitively pulsed discharges in air at atmospheric pressure

NASA Astrophysics Data System (ADS)

Pai, David Z.; Lacoste, Deanna A.; Laux, Christophe O.

2010-05-01

In atmospheric pressure air preheated from 300 to 1000 K, the nanosecond repetitively pulsed (NRP) method has been used to generate corona, glow, and spark discharges. Experiments have been performed to determine the parameter space (applied voltage, pulse repetition frequency, ambient gas temperature, and interelectrode gap distance) of each discharge regime. In particular, the experimental conditions necessary for the glow regime of NRP discharges have been determined, with the notable result that there exists a minimum and maximum gap distance for its existence at a given ambient gas temperature. The minimum gap distance increases with decreasing gas temperature, whereas the maximum does not vary appreciably. To explain the experimental results, an analytical model is developed to explain the corona-to-glow (C-G) and glow-to-spark (G-S) transitions. The C-G transition is analyzed in terms of the avalanche-to-streamer transition and the breakdown field during the conduction phase following the establishment of a conducting channel across the discharge gap. The G-S transition is determined by the thermal ionization instability, and we show analytically that this transition occurs at a certain reduced electric field for the NRP discharges studied here. This model shows that the electrode geometry plays an important role in the existence of the NRP glow regime at a given gas temperature. We derive a criterion for the existence of the NRP glow regime as a function of the ambient gas temperature, pulse repetition frequency, electrode radius of curvature, and interelectrode gap distance.

Floating and Tether-Coupled Adhesion of Bacteria to Hydrophobic and Hydrophilic Surfaces

PubMed Central

2018-01-01

Models for bacterial adhesion to substratum surfaces all include uncertainty with respect to the (ir)reversibility of adhesion. In a model, based on vibrations exhibited by adhering bacteria parallel to a surface, adhesion was described as a result of reversible binding of multiple bacterial tethers that detach from and successively reattach to a surface, eventually making bacterial adhesion irreversible. Here, we use total internal reflection microscopy to determine whether adhering bacteria also exhibit variations over time in their perpendicular distance above surfaces. Streptococci with fibrillar surface tethers showed perpendicular vibrations with amplitudes of around 5 nm, regardless of surface hydrophobicity. Adhering, nonfibrillated streptococci vibrated with amplitudes around 20 nm above a hydrophobic surface. Amplitudes did not depend on ionic strength for either strain. Calculations of bacterial energies from their distances above the surfaces using the Boltzman equation showed that bacteria with fibrillar tethers vibrated as a harmonic oscillator. The energy of bacteria without fibrillar tethers varied with distance in a comparable fashion as the DLVO (Derjaguin, Landau, Verwey, and Overbeek)-interaction energy. Distance variations above the surface over time of bacteria with fibrillar tethers are suggested to be governed by the harmonic oscillations, allowed by elasticity of the tethers, piercing through the potential energy barrier. Bacteria without fibrillar tethers “float” above a surface in the secondary energy minimum, with their perpendicular displacement restricted by their thermal energy and the width of the secondary minimum. The distinction between “tether-coupled” and “floating” adhesion is new, and may have implications for bacterial detachment strategies. PMID:29649869

Variations of oxygen-minimum and primary productivity recorded in sediments of the Arabian Sea

NASA Astrophysics Data System (ADS)

Schulte, Sonja; Rostek, Frauke; Bard, Edouard; Rullkötter, Jürgen; Marchal, Olivier

1999-11-01

Two deep-sea sediment cores from the northeastern and the southeastern Arabian Sea were studied in order to reconstruct the palaeoenvironments of the past glacial cycles. Core 136KL was recovered from the high-productivity area off Pakistan within the modern oxygen-minimum zone (OMZ). By contrast, modern primary productivity at the site of MD900963 close to Maldives is moderate and bottom waters are today well oxygenated. For both cores, we reconstructed the changes in palaeoproductivity using a set of biomarkers (alkenones, dinosterol and brassicasterol); the main result is that primary productivity is enhanced during glacial stages and lowered during interstadials. The proxies associated with productivity show a 23 kyr cyclicity corresponding to the precession-related insolation cycle. Palaeoredox conditions were studied in both cores using a new organic geochemical parameter (C 35/C 31- n-alkane ratio) developed by analysing surface sediments from a transect across the OMZ off Pakistan. The value of this ratio in core 136KL shows many variations during the last 65 kyr, indicating that the OMZ was not stable during this time: it disappeared completely during Heinrich- and the Younger Dryas events, pointing to a connection between global oceanic circulation and the stability of the OMZ. The C 35/C 31 ratio determined in sediments of core MD900963 shows that bottom waters remained rather well oxygenated over the last 330 kyr, which is confirmed by comparison with authigenic metal concentrations in the same sediments. A zonally averaged, circulation-biogeochemical ocean model was used to explore how the intermediate Indian Ocean responds to a freshwater flux anomaly at the surface of the North Atlantic. As suggested by the geochemical time series, both the abundance of Southern Ocean Water and the oxygen concentration are significantly increased in response to this freshwater perturbation.

An improved algorithm for evaluating trellis phase codes

NASA Technical Reports Server (NTRS)

Mulligan, M. G.; Wilson, S. G.

1982-01-01

A method is described for evaluating the minimum distance parameters of trellis phase codes, including CPFSK, partial response FM, and more importantly, coded CPM (continuous phase modulation) schemes. The algorithm provides dramatically faster execution times and lesser memory requirements than previous algorithms. Results of sample calculations and timing comparisons are included.

An improved algorithm for evaluating trellis phase codes

NASA Technical Reports Server (NTRS)

Mulligan, M. G.; Wilson, S. G.

1984-01-01

A method is described for evaluating the minimum distance parameters of trellis phase codes, including CPFSK, partial response FM, and more importantly, coded CPM (continuous phase modulation) schemes. The algorithm provides dramatically faster execution times and lesser memory requirements than previous algorithms. Results of sample calculations and timing comparisons are included.

78 FR 61251 - Radio Broadcasting Services; Heber Springs, Arkansas.

Federal Register 2010, 2011, 2012, 2013, 2014

2013-10-03

...] Radio Broadcasting Services; Heber Springs, Arkansas. AGENCY: Federal Communications Commission. ACTION... third local service. Channel 270C3 can be allotted to Heber Springs consistent with the minimum distance... community. The reference coordinates are 35-34-12 NL and 91-55-41 WL. DATES: Comments must be filed on or...

Some Evidence of Continuing Linguistic Acquisitions in Learning Adolescents.

ERIC Educational Resources Information Center

Thomas, Elizabeth K.; Walmsley, Sean A.

The linguistic development of 42 learning disabled students 10-16 years old was examined. Responses were elicited to five linguistic structures, including the distinction between "ask" and "tell", pronominal restriction, and the minimum distance principle. Data were analyzed in terms of three groups based on Verbal and Performance differentials on…

Eutectic-based wafer-level-packaging technique for piezoresistive MEMS accelerometers and bond characterization using molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Aono, T.; Kazama, A.; Okada, R.; Iwasaki, T.; Isono, Y.

2018-03-01

We developed a eutectic-based wafer-level-packaging (WLP) technique for piezoresistive micro-electromechanical systems (MEMS) accelerometers on the basis of molecular dynamics analyses and shear tests of WLP accelerometers. The bonding conditions were experimentally and analytically determined to realize a high shear strength without solder material atoms diffusing to adhesion layers. Molecular dynamics (MD) simulations and energy dispersive x-ray (EDX) spectrometry done after the shear tests clarified the eutectic reaction of the solder materials used in this research. Energy relaxation calculations in MD showed that the diffusion of solder material atoms into the adhesive layer was promoted at a higher temperature. Tensile creep MD simulations also suggested that the local potential energy in a solder material model determined the fracture points of the model. These numerical results were supported by the shear tests and EDX analyses for WLP accelerometers. Consequently, a bonding load of 9.8 kN and temperature of 300 °C were found to be rational conditions because the shear strength was sufficient to endure the polishing process after the WLP process and there was little diffusion of solder material atoms to the adhesion layer. Also, eutectic-bonding-based WLP was effective for controlling the attenuation of the accelerometers by determining the thickness of electroplated solder materials that played the role of a cavity between the accelerometers and lids. If the gap distance between the two was less than 6.2 µm, the signal gains for x- and z-axis acceleration were less than 20 dB even at the resonance frequency due to air-damping.

Coherent Experimental and Simulation Approach To Explore the Underlying Mechanism of Denaturation of Stem Bromelain in Osmolytes.

PubMed

Rani, Anjeeta; Taha, Mohamed; Venkatesu, Pannuru; Lee, Ming-Jer

2017-07-13

Characterization of a protein in the context of its environment is of crucial importance for a complete understanding of its function. Although biophysical techniques provide powerful tools for studying the stability and activity of the enzyme in the presence of various cosolvents, an approach of combining both experimental techniques and molecular dynamic (MD) simulations may lead to the mechanistic insight into the interactions governing the stability of an enzyme. The knowledge of these interactions can be further utilized for range of modifications in the wild form of an enzyme for various pharmaceutical applications. Herein, we employed florescence, UV-visible, circular dichroism (CD), dynamic light scattering (DLS) study, and MD simulations for comprehensive understanding of stem bromelain (BM) in the presence of betaine, sarcosine, arginine, and proline. The thermal stability of BM in the presence of 1 M of osmolytes is found to be in order: proline > betaine > buffer > arginine > sarcosine. BM gets more preferentially hydrated in the presence of betaine and proline than in sarcosine and arginine. Nonetheless, MD simulations suggest that betaine, sarcosine, and arginine at 1 M interact with the active site of BM through H-bonding except proline which are responsible for more disruption of active site. The distances between the catalytic site residues are 1.6, 1.9, 4.3, 5.0, and 6.2 Å for BM in proline, buffer, betaine, arginine, and sarcosine at 1 M, respectively. To the best of our knowledge, this is the first report on detailed unequivocal evidence of denaturation and deactivation of BM in the presence of methylamines and amino acids.

Binding free energy and counterion release for adsorption of the antimicrobial peptide lactoferricin B on a POPG membrane

NASA Astrophysics Data System (ADS)

Tolokh, Igor S.; Vivcharuk, Victor; Tomberli, Bruno; Gray, C. G.

2009-09-01

Molecular dynamics (MD) simulations are used to study the interaction of an anionic palmitoyl-oleoyl-phosphatidylglycerol (POPG) bilayer with the cationic antimicrobial peptide bovine lactoferricin (LFCinB) in a 100 mM NaCl solution at 310 K. The interaction of LFCinB with a POPG bilayer is employed as a model system for studying the details of membrane adsorption selectivity of cationic antimicrobial peptides. Seventy eight 4 ns MD production run trajectories of the equilibrated system, with six restrained orientations of LFCinB at 13 different separations from the POPG membrane, are generated to determine the free energy profile for the peptide as a function of the distance between LFCinB and the membrane surface. To calculate the profile for this relatively large system, a variant of constrained MD and thermodynamic integration is used. A simplified method for relating the free energy profile to the LFCinB-POPG membrane binding constant is employed to predict a free energy of adsorption of -5.4±1.3kcal/mol and a corresponding maximum adsorption binding force of about 58 pN. We analyze the results using Poisson-Boltzmann theory. We find the peptide-membrane attraction to be dominated by the entropy increase due to the release of counterions and polarized water from the region between the charged membrane and peptide, as the two approach each other. We contrast these results with those found earlier for adsorption of LFCinB on the mammalianlike palmitoyl-oleoyl-phosphatidylcholine membrane.

Direct comparisons of X-ray scattering and atomistic molecular dynamics simulations for precise acid copolymers and ionomers

DOE PAGES

Buitrago, C. Francisco; Bolintineanu, Dan; Seitz, Michelle E.; ...

2015-02-09

Designing acid- and ion-containing polymers for optimal proton, ion, or water transport would benefit profoundly from predictive models or theories that relate polymer structures with ionomer morphologies. Recently, atomistic molecular dynamics (MD) simulations were performed to study the morphologies of precise poly(ethylene-co-acrylic acid) copolymer and ionomer melts. Here, we present the first direct comparisons between scattering profiles, I(q), calculated from these atomistic MD simulations and experimental X-ray data for 11 materials. This set of precise polymers has spacers of exactly 9, 15, or 21 carbons between acid groups and has been partially neutralized with Li, Na, Cs, or Zn. Inmore » these polymers, the simulations at 120 °C reveal ionic aggregates with a range of morphologies, from compact, isolated aggregates (type 1) to branched, stringy aggregates (type 2) to branched, stringy aggregates that percolate through the simulation box (type 3). Excellent agreement is found between the simulated and experimental scattering peak positions across all polymer types and aggregate morphologies. The shape of the amorphous halo in the simulated I(q) profile is in excellent agreement with experimental I(q). We found that the modified hard-sphere scattering model fits both the simulation and experimental I(q) data for type 1 aggregate morphologies, and the aggregate sizes and separations are in agreement. Given the stringy structure in types 2 and 3, we develop a scattering model based on cylindrical aggregates. Both the spherical and cylindrical scattering models fit I(q) data from the polymers with type 2 and 3 aggregates equally well, and the extracted aggregate radii and inter- and intra-aggregate spacings are in agreement between simulation and experiment. Furthermore, these dimensions are consistent with real-space analyses of the atomistic MD simulations. By combining simulations and experiments, the ionomer scattering peak can be associated with the average distance between branches of type 2 or 3 aggregates. Furthermore, this direct comparison of X-ray scattering data to the atomistic MD simulations is a substantive step toward providing a comprehensive, predictive model for ionomer morphology, gives substantial support for this atomistic MD model, and provides new credibility to the presence of stringy, branched, and percolated ionic aggregates in precise ionomer melts.« less

Suites of dwarfs around Nearby giant galaxies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Karachentsev, Igor D.; Kaisina, Elena I.; Makarov, Dmitry I., E-mail: ikar@sao.ru, E-mail: kei@sao.ru, E-mail: dim@sao.ru

2014-01-01

The Updated Nearby Galaxy Catalog (UNGC) contains the most comprehensive summary of distances, radial velocities, and luminosities for 800 galaxies located within 11 Mpc from us. The high density of observables in the UNGC makes this sample indispensable for checking results of N-body simulations of cosmic structures on a ∼1 Mpc scale. The environment of each galaxy in the UNGC was characterized by a tidal index Θ{sub 1}, depending on the separation and mass of the galaxy's main disturber (MD). We grouped UNGC galaxies with a common MD in suites, and ranked suite members according to their Θ{sub 1}. Allmore » suite members with positive Θ{sub 1} are assumed to be physical companions of the MD. About 58% of the sample are members of physical groups. The distribution of suites by the number of members, n, follows a relation N(n) ∼ n {sup –2}. The 20 most populated suites contain 468 galaxies, i.e., 59% of the UNGC sample. The fraction of MDs among the brightest galaxies is almost 100% and drops to 50% at M{sub B} = –18{sup m}. We discuss various properties of MDs, as well as galaxies belonging to their suites. The suite abundance practically does not depend on the morphological type, linear diameter, or hydrogen mass of the MD, the tightest correlation being with the MD dynamical mass. Dwarf galaxies around MDs exhibit well-known segregation effects: the population of the outskirts has later morphological types, richer H I contents, and higher rates of star formation activity. Nevertheless, there are some intriguing cases where dwarf spheroidal galaxies occur at the far periphery of the suites, as well as some late-type dwarfs residing close to MDs. Comparing simulation results with galaxy groups, most studies assume the Local Group is fairly typical. However, we recognize that the nearby groups significantly differ from each other and there is considerable variation in their properties. The suites of companions around the Milky Way and M31, consisting of the Local Group, do not quite seem to be a typical nearby group. The multiplicity of nearby groups of the number of their physical members can be described by the Hirsh-like index h{sub g} = 9, indicating that the Local Volume contains nine groups with populations exceeding nine companions to their MDs.« less

Dopamine and Caffeine Encapsulation within Boron Nitride (14,0) Nanotubes: Classical Molecular Dynamics and First Principles Calculations.

PubMed

García-Toral, Dolores; González-Melchor, Minerva; Rivas-Silva, Juan F; Meneses-Juárez, Efraín; Cano-Ordaz, José; H Cocoletzi, Gregorio

2018-06-07

Classical molecular dynamics (MD) and density functional theory (DFT) calculations are developed to investigate the dopamine and caffeine encapsulation within boron nitride (BN) nanotubes (NT) with (14,0) chirality. Classical MD studies are done at canonical and isobaric-isothermal conditions at 298 K and 1 bar in explicit water. Results reveal that both molecules are attracted by the nanotube; however, only dopamine is able to enter the nanotube, whereas caffeine moves in its vicinity, suggesting that both species can be transported: the first by encapsulation and the second by drag. Findings are analyzed using the dielectric behavior, pair correlation functions, diffusion of the species, and energy contributions. The DFT calculations are performed according to the BLYP approach and applying the atomic base of the divided valence 6-31g(d) orbitals. The geometry optimization uses the minimum-energy criterion, accounting for the total charge neutrality and multiplicity of 1. Adsorption energies in the dopamine encapsulation indicate physisorption, which induces the highly occupied molecular orbital-lower unoccupied molecular orbital gap reduction yielding a semiconductor behavior. The charge redistribution polarizes the BNNT/dopamine and BNNT/caffeine structures. The work function decrease and the chemical potential values suggest the proper transport properties in these systems, which may allow their use in nanobiomedicine.

A Comparison of HAART Outcomes between the US Military HIV Natural History Study (NHS) and HIV Atlanta Veterans Affairs Cohort Study (HAVACS)

DTIC Science & Technology

2013-05-01

Acknowledgments The IDCRP HIV Working Group includes: Susan Banks, RN, CAPT Mary Bavaro, MD, Ionut Bebu, PhD, Helen Chun, MD, Nancy Crum- Cianflone, MD, MPH...Cathy Decker, MD, Conner Eggleston, LTC Tomas Ferguson, MD, COL Susan Fraser, MD, MAJ Joshua Hartzell, MD, MAJ Joshua Hawley, MD, LTC Gunther Hsue, MD

Effect of available space and previous contact in the social integration of Saint Croix and Suffolk ewes.

PubMed

Orihuela, A; Averós, X; Solano, J; Clemente, N; Estevez, I

2016-03-01

Reproduction in tropical sheep is not affected by season, whereas the reproductive cycle of temperate-climate breeds such as Suffolk depends on the photoperiod. Close contact with tropical ewes during the anestrous period might induce Suffolk ewes to cycle, making the use of artificial light or hormonal treatments unnecessary. However, the integration of both breeds within the social group would be necessary to trigger this effect, and so the aim of the experiment was to determine the speed of integration of 2 groups of Saint Croix and Suffolk ewes into a single flock, according to space allowance and previous experience. For this, 6 groups of 10 ewes (half from each breed) from both breeds, housed at 2 or 4 m/ewe (3 groups/treatment) and with or without previous contact with the other breed, were monitored for 3 d. Each observation day, the behavior, movement, and use of space of ewes were collected during 10 min at 1-h intervals between 0900 and 1400 h. Generalized linear mixed models were used to test the effects of breed, space allowance, and previous experience on behavior, movement, and use of space. Net distances, interbreed farthest neighbor distance, mean interbreed distance, and walking frequencies were greater at 4 m/ewe ( < 0.05). Intrabreed nearest neighbor, mean intrabreed neighbor, and interbreed nearest neighbor distances and minimum convex polygons at 4 m/ewe were greatest for Saint Croix ewes, whereas the opposite was found for lying down ( < 0.05). Experienced ewes showed larger intrabreed nearest neighbor distances, minimum convex polygons, and home range overlapping ( < 0.05). Experienced ewes at 4 m/ewe showed longest total distances and step lengths and greatest movement activity ( < 0.05). Experienced ewes walked longer total distances during Day 1 and 2 ( < 0.05). Lying down frequency was greater for Day 3 than Day 1 ( < 0.05), and Suffolk ewes kept longer interindividual distances during Day 1 ( < 0.05). After 3 d of cohabitation, Suffolk and Saint Croix ewes did not fully integrate into a cohesive flock, with each breed displaying specific behavioral patterns. Decreasing space allowance and previous experience resulted in limited benefits for the successful group cohesion. Longer cohabitation periods might result in complete integration, although practical implementation might be difficult.

Node Deployment with k-Connectivity in Sensor Networks for Crop Information Full Coverage Monitoring

PubMed Central

Liu, Naisen; Cao, Weixing; Zhu, Yan; Zhang, Jingchao; Pang, Fangrong; Ni, Jun

2016-01-01

Wireless sensor networks (WSNs) are suitable for the continuous monitoring of crop information in large-scale farmland. The information obtained is great for regulation of crop growth and achieving high yields in precision agriculture (PA). In order to realize full coverage and k-connectivity WSN deployment for monitoring crop growth information of farmland on a large scale and to ensure the accuracy of the monitored data, a new WSN deployment method using a genetic algorithm (GA) is here proposed. The fitness function of GA was constructed based on the following WSN deployment criteria: (1) nodes must be located in the corresponding plots; (2) WSN must have k-connectivity; (3) WSN must have no communication silos; (4) the minimum distance between node and plot boundary must be greater than a specific value to prevent each node from being affected by the farmland edge effect. The deployment experiments were performed on natural farmland and on irregular farmland divided based on spatial differences of soil nutrients. Results showed that both WSNs gave full coverage, there were no communication silos, and the minimum connectivity of nodes was equal to k. The deployment was tested for different values of k and transmission distance (d) to the node. The results showed that, when d was set to 200 m, as k increased from 2 to 4 the minimum connectivity of nodes increases and is equal to k. When k was set to 2, the average connectivity of all nodes increased in a linear manner with the increase of d from 140 m to 250 m, and the minimum connectivity does not change. PMID:27941704

Method for selecting minimum width of leaf in multileaf adjustable collimator while inhibiting passage of particle beams of radiation through sawtooth joints between collimator leaves

DOEpatents

Ludewigt, Bernhard; Bercovitz, John; Nyman, Mark; Chu, William

1995-01-01

A method is disclosed for selecting the minimum width of individual leaves of a multileaf adjustable collimator having sawtooth top and bottom surfaces between adjacent leaves of a first stack of leaves and sawtooth end edges which are capable of intermeshing with the corresponding sawtooth end edges of leaves in a second stack of leaves of the collimator. The minimum width of individual leaves in the collimator, each having a sawtooth configuration in the surface facing another leaf in the same stack and a sawtooth end edge, is selected to comprise the sum of the penetration depth or range of the particular type of radiation comprising the beam in the particular material used for forming the leaf; plus the total path length across all the air gaps in the area of the joint at the edges between two leaves defined between lines drawn across the peaks of adjacent sawtooth edges; plus at least one half of the length or period of a single sawtooth. To accomplish this, in accordance with the method of the invention, the penetration depth of the particular type of radiation in the particular material to be used for the collimator leaf is first measured. Then the distance or gap between adjoining or abutting leaves is selected, and the ratio of this distance to the height of the sawteeth is selected. Finally the number of air gaps through which the radiation will pass between sawteeth is determined by selecting the number of sawteeth to be formed in the joint. The measurement and/or selection of these parameters will permit one to determine the minimum width of the leaf which is required to prevent passage of the beam through the sawtooth joint.

Minimum viewing angle for visually guided ground speed control in bumblebees.

PubMed

Baird, Emily; Kornfeldt, Torill; Dacke, Marie

2010-05-01

To control flight, flying insects extract information from the pattern of visual motion generated during flight, known as optic flow. To regulate their ground speed, insects such as honeybees and Drosophila hold the rate of optic flow in the axial direction (front-to-back) constant. A consequence of this strategy is that its performance varies with the minimum viewing angle (the deviation from the frontal direction of the longitudinal axis of the insect) at which changes in axial optic flow are detected. The greater this angle, the later changes in the rate of optic flow, caused by changes in the density of the environment, will be detected. The aim of the present study is to examine the mechanisms of ground speed control in bumblebees and to identify the extent of the visual range over which optic flow for ground speed control is measured. Bumblebees were trained to fly through an experimental tunnel consisting of parallel vertical walls. Flights were recorded when (1) the distance between the tunnel walls was either 15 or 30 cm, (2) the visual texture on the tunnel walls provided either strong or weak optic flow cues and (3) the distance between the walls changed abruptly halfway along the tunnel's length. The results reveal that bumblebees regulate ground speed using optic flow cues and that changes in the rate of optic flow are detected at a minimum viewing angle of 23-30 deg., with a visual field that extends to approximately 155 deg. By measuring optic flow over a visual field that has a low minimum viewing angle, bumblebees are able to detect and respond to changes in the proximity of the environment well before they are encountered.

The ratio between corner frequencies of source spectra of P- and S-waves—a new discriminant between earthquakes and quarry blasts

NASA Astrophysics Data System (ADS)

Ataeva, G.; Gitterman, Y.; Shapira, A.

2017-01-01

This study analyzes and compares the P- and S-wave displacement spectra from local earthquakes and explosions of similar magnitudes. We propose a new approach to discrimination between low-magnitude shallow earthquakes and explosions by using ratios of P- to S-wave corner frequencies as a criterion. We have explored 2430 digital records of the Israeli Seismic Network (ISN) from 456 local events (226 earthquakes, 230 quarry blasts, and a few underwater explosions) of magnitudes Md = 1.4-3.4, which occurred at distances up to 250 km during 2001-2013 years. P-wave and S-wave displacement spectra were computed for all events following Brune's source model of earthquakes (1970, 1971) and applying the distance correction coefficients (Shapira and Hofstetter, Teconophysics 217:217-226, 1993; Ataeva G, Shapira A, Hofstetter A, J Seismol 19:389-401, 2015), The corner frequencies and moment magnitudes were determined using multiple stations for each event, and then the comparative analysis was performed.

The Jasmonate-Activated Transcription Factor MdMYC2 Regulates ETHYLENE RESPONSE FACTOR and Ethylene Biosynthetic Genes to Promote Ethylene Biosynthesis during Apple Fruit Ripening[OPEN

PubMed Central

Xu, Yaxiu; Zhang, Lichao; Ji, Yinglin; Tan, Dongmei; Yuan, Hui

2017-01-01

The plant hormone ethylene is critical for ripening in climacteric fruits, including apple (Malus domestica). Jasmonate (JA) promotes ethylene biosynthesis in apple fruit, but the underlying molecular mechanism is unclear. Here, we found that JA-induced ethylene production in apple fruit is dependent on the expression of MdACS1, an ACC synthase gene involved in ethylene biosynthesis. The expression of MdMYC2, encoding a transcription factor involved in the JA signaling pathway, was enhanced by MeJA treatment in apple fruits, and MdMYC2 directly bound to the promoters of both MdACS1 and the ACC oxidase gene MdACO1 and enhanced their transcription. Furthermore, MdMYC2 bound to the promoter of MdERF3, encoding a transcription factor involved in the ethylene-signaling pathway, thereby activating MdACS1 transcription. We also found that MdMYC2 interacted with MdERF2, a suppressor of MdERF3 and MdACS1. This protein interaction prevented MdERF2 from interacting with MdERF3 and from binding to the MdACS1 promoter, leading to increased transcription of MdACS1. Collectively, these results indicate that JA promotes ethylene biosynthesis through the regulation of MdERFs and ethylene biosynthetic genes by MdMYC2. PMID:28550149

The Jasmonate-Activated Transcription Factor MdMYC2 Regulates ETHYLENE RESPONSE FACTOR and Ethylene Biosynthetic Genes to Promote Ethylene Biosynthesis during Apple Fruit Ripening.

PubMed

Li, Tong; Xu, Yaxiu; Zhang, Lichao; Ji, Yinglin; Tan, Dongmei; Yuan, Hui; Wang, Aide

2017-06-01

The plant hormone ethylene is critical for ripening in climacteric fruits, including apple ( Malus domestica ). Jasmonate (JA) promotes ethylene biosynthesis in apple fruit, but the underlying molecular mechanism is unclear. Here, we found that JA-induced ethylene production in apple fruit is dependent on the expression of MdACS1 , an ACC synthase gene involved in ethylene biosynthesis. The expression of MdMYC2 , encoding a transcription factor involved in the JA signaling pathway, was enhanced by MeJA treatment in apple fruits, and MdMYC2 directly bound to the promoters of both MdACS1 and the ACC oxidase gene MdACO1 and enhanced their transcription. Furthermore, MdMYC2 bound to the promoter of MdERF3 , encoding a transcription factor involved in the ethylene-signaling pathway, thereby activating MdACS1 transcription. We also found that MdMYC2 interacted with MdERF2, a suppressor of MdERF3 and MdACS1 This protein interaction prevented MdERF2 from interacting with MdERF3 and from binding to the MdACS1 promoter, leading to increased transcription of MdACS1 Collectively, these results indicate that JA promotes ethylene biosynthesis through the regulation of MdERFs and ethylene biosynthetic genes by MdMYC2. © 2017 American Society of Plant Biologists. All rights reserved.

REDSHIFT-INDEPENDENT DISTANCES IN THE NASA/IPAC EXTRAGALACTIC DATABASE: METHODOLOGY, CONTENT, AND USE OF NED-D

DOE Office of Scientific and Technical Information (OSTI.GOV)

Steer, Ian; Madore, Barry F.; Mazzarella, Joseph M.

Estimates of galaxy distances based on indicators that are independent of cosmological redshift are fundamental to astrophysics. Researchers use them to establish the extragalactic distance scale, to underpin estimates of the Hubble constant, and to study peculiar velocities induced by gravitational attractions that perturb the motions of galaxies with respect to the “Hubble flow” of universal expansion. In 2006 the NASA/IPAC Extragalactic Database (NED) began making available a comprehensive compilation of redshift-independent extragalactic distance estimates. A decade later, this compendium of distances (NED-D) now contains more than 100,000 individual estimates based on primary and secondary indicators, available for more thanmore » 28,000 galaxies, and compiled from over 2000 references in the refereed astronomical literature. This paper describes the methodology, content, and use of NED-D, and addresses challenges to be overcome in compiling such distances. Currently, 75 different distance indicators are in use. We include a figure that facilitates comparison of the indicators with significant numbers of estimates in terms of the minimum, 25th percentile, median, 75th percentile, and maximum distances spanned. Brief descriptions of the indicators, including examples of their use in the database, are given in an appendix.« less

Apple FLOWERING LOCUS T proteins interact with transcription factors implicated in cell growth and organ development.

PubMed

Mimida, Naozumi; Kidou, Shin-Ichiro; Iwanami, Hiroshi; Moriya, Shigeki; Abe, Kazuyuki; Voogd, Charlotte; Varkonyi-Gasic, Erika; Kotoda, Nobuhiro

2011-05-01

Understanding the flowering process in apple (Malus × domestica Borkh.) is essential for developing methods to shorten the breeding period and regulate fruit yield. It is known that FLOWERING LOCUS T (FT) acts as a transmissible floral inducer in the Arabidopsis flowering network system. To clarify the molecular network of two apple FT orthologues, MdFT1 and MdFT2, we performed a yeast two-hybrid screen to identify proteins that interact with MdFT1. We identified several transcription factors, including two members of the TCP (TEOSINTE BRANCHED1, CYCLOIDEA and PROLIFERATING CELL FACTORs) family, designated MdTCP2 and MdTCP4, and an Arabidopsis thaliana VOZ1 (Vascular plant One Zinc finger protein1)-like protein, designated MdVOZ1. MdTCP2 and MdVOZ1 also interacted with MdFT2 in yeast. The expression domain of MdTCP2 and MdVOZ1 partially overlapped with that of MdFT1 and MdFT2, most strikingly in apple fruit tissue, further suggesting a potential interaction in vivo. Constitutive expression of MdTCP2, MdTCP4 and MdVOZ1 in Arabidopsis affected plant size, leaf morphology and the formation of leaf primordia on the adaxial side of cotyledons. On the other hand, chimeric MdTCP2, MdTCP4 and MdVOZ1 repressors that included the ethylene-responsive transcription factors (ERF)-associated amphiphilic repression (EAR) domain motif influenced reproduction and inflorescence architecture in transgenic Arabidopsis. These results suggest that MdFT1 and/or MdFT2 might be involved in the regulation of cellular proliferation and the formation of new tissues and that they might affect leaf and fruit development by interacting with TCP- and VOZ-family proteins. DDBJ accession nos. AB531019 (MdTCP2a mRNA), AB531020 (MdTCP2b mRNA), AB531021 (MdTCP4a mRNA), AB531022 (MdTCP4b mRNA) and AB531023 (MdVOZ1a mRNA). © The Author 2011. Published by Oxford University Press. All rights reserved.

The conformation of cyclo(-D-Pro-Ala4-) as a model for cyclic pentapeptides of the DL4 type.

PubMed

Heller, Markus; Sukopp, Martin; Tsomaia, Natia; John, Michael; Mierke, Dale F; Reif, Bernd; Kessler, Horst

2006-10-25

The conformation of the cyclic pentapeptide cyclo(-D-Pro-Ala(4)-) in solution and in the solid state was reinvestigated using modern NMR techniques. To allow unequivocal characterization of hydrogen bonds, relaxation behavior, and intramolecular distances, differently labeled isotopomers were synthesized. The NMR results, supported by extensive MD simulations, demonstrate unambiguously that the preferred conformation previously described by us, but recently questioned, is indeed correct. The validation of the conformational preferences of this cyclic peptide is important given that this system is a template for several bioactive compounds and for controlled "spatial screening" for the search of bioactive conformations.

Henry B. Stallard, MD: The 1924 Paris Olympics, and Chariots of Fire.

PubMed

Bullock, John D

2011-01-01

Hyla Bristow Stallard was one of the greatest middle-distance runners in British athletic history. While an English medical student, he won the bronze medal in the 1500-meter run at the 1924 Paris Olympics, immortalized in the critically acclaimed 1981 epic British film, Chariots of Fire. He later became one of the most famous ophthalmologists in the world for his pioneering work in radiation therapy of malignant eye disease. He was an inspiring role model for both athletes and physicians. As a gifted individual who enjoyed two international careers, he is worthy of great admiration and emulation. Copyright © 2011 Elsevier Inc. All rights reserved.

Atomistic Modeling of the Fluid-Solid Interface in Simple Fluids

NASA Astrophysics Data System (ADS)

Hadjiconstantinou, Nicolas; Wang, Gerald

2017-11-01

Fluids can exhibit pronounced structuring effects near a solid boundary, typically manifested in a layered structure that has been extensively shown to directly affect transport across the interface. We present and discuss several results from molecular-mechanical modeling and molecular-dynamics (MD) simulations aimed at characterizing the structure of the first fluid layer directly adjacent to the solid. We identify a new dimensionless group - termed the Wall number - which characterizes the degree of fluid layering, by comparing the competing effects of wall-fluid interaction and thermal energy. We find that in the layering regime, several key features of the first layer layer - including its distance from the solid, its width, and its areal density - can be described using mean-field-energy arguments, as well as asymptotic analysis of the Nernst-Planck equation. For dense fluids, the areal density and the width of the first layer can be related to the bulk fluid density using a simple scaling relation. MD simulations show that these results are broadly applicable and robust to the presence of a second confining solid boundary, different choices of wall structure and thermalization, strengths of fluid-solid interaction, and wall geometries.

The origin of facet selectivity and alignment in anatase TiO 2 nanoparticles in electrolyte solutions: implications for oriented attachment in metal oxides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sushko, M. L.; Rosso, K. M.

Atomic-to-mesoscale simulations were used to reveal the origin of oriented attachment between anatase TiO2 nanoparticles in aqueous HCl solutions. Analysis of the distance and pH dependence of interparticle interactions demonstrates that ion correlation forces are responsible for facet-specific attraction and rotation into lattice co-alignment at long-range. These forces give rise to a metastable solvent separated capture minimum on the disjoining pressure-distance curve, with the barrier to attachment largely due to steric hydration forces from structured intervening solvent.

A study of polaritonic transparency in couplers made from excitonic materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Singh, Mahi R.; Racknor, Chris

2015-03-14

We have studied light matter interaction in quantum dot and exciton-polaritonic coupler hybrid systems. The coupler is made by embedding two slabs of an excitonic material (CdS) into a host excitonic material (ZnO). An ensemble of non-interacting quantum dots is doped in the coupler. The bound exciton polariton states are calculated in the coupler using the transfer matrix method in the presence of the coupling between the external light (photons) and excitons. These bound exciton-polaritons interact with the excitons present in the quantum dots and the coupler is acting as a reservoir. The Schrödinger equation method has been used tomore » calculate the absorption coefficient in quantum dots. It is found that when the distance between two slabs (CdS) is greater than decay length of evanescent waves the absorption spectrum has two peaks and one minimum. The minimum corresponds to a transparent state in the system. However, when the distance between the slabs is smaller than the decay length of evanescent waves, the absorption spectra has three peaks and two transparent states. In other words, one transparent state can be switched to two transparent states when the distance between the two layers is modified. This could be achieved by applying stress and strain fields. It is also found that transparent states can be switched on and off by applying an external control laser field.« less

Exploring intentions of physician-scientist trainees: factors influencing MD and MD/PhD interest in research careers.

PubMed

Kwan, Jennifer M; Daye, Dania; Schmidt, Mary Lou; Conlon, Claudia Morrissey; Kim, Hajwa; Gaonkar, Bilwaj; Payne, Aimee S; Riddle, Megan; Madera, Sharline; Adami, Alexander J; Winter, Kate Quinn

2017-07-11

Prior studies have described the career paths of physician-scientist candidates after graduation, but the factors that influence career choices at the candidate stage remain unclear. Additionally, previous work has focused on MD/PhDs, despite many physician-scientists being MDs. This study sought to identify career sector intentions, important factors in career selection, and experienced and predicted obstacles to career success that influence the career choices of MD candidates, MD candidates with research-intense career intentions (MD-RI), and MD/PhD candidates. A 70-question survey was administered to students at 5 academic medical centers with Medical Scientist Training Programs (MSTPs) and Clinical and Translational Science Awards (CTSA) from the NIH. Data were analyzed using bivariate or multivariate analyses. More MD/PhD and MD-RI candidates anticipated or had experienced obstacles related to balancing academic and family responsibilities and to balancing clinical, research, and education responsibilities, whereas more MD candidates indicated experienced and predicted obstacles related to loan repayment. MD/PhD candidates expressed higher interest in basic and translational research compared to MD-RI candidates, who indicated more interest in clinical research. Overall, MD-RI candidates displayed a profile distinct from both MD/PhD and MD candidates. MD/PhD and MD-RI candidates experience obstacles that influence their intentions to pursue academic medical careers from the earliest training stage, obstacles which differ from those of their MD peers. The differences between the aspirations of and challenges facing MD, MD-RI and MD/PhD candidates present opportunities for training programs to target curricula and support services to ensure the career development of successful physician-scientists.

Multi-image acquisition-based distance sensor using agile laser spot beam.

PubMed

Riza, Nabeel A; Amin, M Junaid

2014-09-01

We present a novel laser-based distance measurement technique that uses multiple-image-based spatial processing to enable distance measurements. Compared with the first-generation distance sensor using spatial processing, the modified sensor is no longer hindered by the classic Rayleigh axial resolution limit for the propagating laser beam at its minimum beam waist location. The proposed high-resolution distance sensor design uses an electronically controlled variable focus lens (ECVFL) in combination with an optical imaging device, such as a charged-coupled device (CCD), to produce and capture different laser spot size images on a target with these beam spot sizes different from the minimal spot size possible at this target distance. By exploiting the unique relationship of the target located spot sizes with the varying ECVFL focal length for each target distance, the proposed distance sensor can compute the target distance with a distance measurement resolution better than the axial resolution via the Rayleigh resolution criterion. Using a 30 mW 633 nm He-Ne laser coupled with an electromagnetically actuated liquid ECVFL, along with a 20 cm focal length bias lens, and using five spot images captured per target position by a CCD-based Nikon camera, a proof-of-concept proposed distance sensor is successfully implemented in the laboratory over target ranges from 10 to 100 cm with a demonstrated sub-cm axial resolution, which is better than the axial Rayleigh resolution limit at these target distances. Applications for the proposed potentially cost-effective distance sensor are diverse and include industrial inspection and measurement and 3D object shape mapping and imaging.

Growth Failure in Children with Kidney Disease

MedlinePlus

... Ira Davis, M.D.; Ann Guillott, M.D.; Steve Alexander, M.D.; Deborah Kees-Folts, M.D.; Alicia Neu, M.D.; Steve Wassner, M.D.; John Brandt, M.D.; and ... Coordinating Committees Strategic Plans & Reports Research Areas FAQs Jobs at NIDDK Visit Us Contact Us News News ...

75 FR 71148 - Solicitation for a Cooperative Agreement-Production of Seven Live Satellite/Internet Broadcasts

Federal Register 2010, 2011, 2012, 2013, 2014

2010-11-22

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76 FR 295 - Proposed Amendments to the Water Quality Regulations, Water Code and Comprehensive Plan To...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-01-04

... endangered (T&E) species. Minimum setbacks from water bodies, wetlands, surface water supply intakes and water supply reservoirs at distances specified in the regulations, and from occupied homes, public buildings, public roads, public water supply wells, and domestic water supply wells as provided by...

24 CFR 3280.611 - Vents and venting.

Code of Federal Regulations, 2014 CFR

2014-04-01

... drain piping for each toilet shall be vented by a 11/2 inch minimum diameter vent or rectangular vent of..., connected to the toilet drain by one of the following methods: (i) A 11/2 inch diameter (min.) individual vent pipe or equivalent directly connected to the toilet drain within the distance allowed in § 3280...

75 FR 70854 - Harmonization of Various Airworthiness Standards for Transport Category Airplanes-Flight Rules

Federal Register 2010, 2011, 2012, 2013, 2014

2010-11-19

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40 CFR 86.436-78 - Additional service accumulation.

Code of Federal Regulations, 2010 CFR

2010-07-01

... minimum test distance and at the useful life, and, (3) The results of the half life emission tests, when... Regulations for 1978 and Later New Motorcycles, General Provisions § 86.436-78 Additional service accumulation. (a) Additional service up to the useful life will be accumulated under the same conditions as the...

40 CFR 86.436-78 - Additional service accumulation.

Code of Federal Regulations, 2011 CFR

2011-07-01

... minimum test distance and at the useful life, and, (3) The results of the half life emission tests, when... Regulations for 1978 and Later New Motorcycles, General Provisions § 86.436-78 Additional service accumulation. (a) Additional service up to the useful life will be accumulated under the same conditions as the...

29 CFR 1910.110 - Storage and handling of liquefied petroleum gases.

Code of Federal Regulations, 2011 CFR

2011-07-01

.... (i) Containers used with systems embodied in paragraphs (d), (e), (g), and (h) of this section... unit of weight for containers with a water capacity of 300 pounds or less. (h) With marking indicating... Table H-23. Table H-23 Water capacity per container Minimum distances Containers Underground Aboveground...

29 CFR 1910.110 - Storage and handling of liquefied petroleum gases.

Code of Federal Regulations, 2010 CFR

2010-07-01

.... (i) Containers used with systems embodied in paragraphs (d), (e), (g), and (h) of this section... unit of weight for containers with a water capacity of 300 pounds or less. (h) With marking indicating... Table H-23. Table H-23 Water capacity per container Minimum distances Containers Underground Aboveground...

46 CFR 45.69 - Correction for bow height.

Code of Federal Regulations, 2014 CFR

2014-10-01

... consideration by the Commandant. (e) The bow height is defined as the vertical distance at the forward... 46 Shipping 2 2014-10-01 2014-10-01 false Correction for bow height. 45.69 Section 45.69 Shipping... § 45.69 Correction for bow height. (a) The minimum summer freeboard of all manned vessels must be...

14 CFR 77.9 - Construction or alteration requiring notice.

Code of Federal Regulations, 2013 CFR

2013-01-01

... section. (c) Any highway, railroad, or other traverse way for mobile objects, of a height which, if... Interstate Highways where overcrossings are designed for a minimum of 17 feet vertical distance, 15 feet for any other public roadway, 10 feet or the height of the highest mobile object that would normally...

46 CFR 45.69 - Correction for bow height.

Code of Federal Regulations, 2012 CFR

2012-10-01

... consideration by the Commandant. (e) The bow height is defined as the vertical distance at the forward... 46 Shipping 2 2012-10-01 2012-10-01 false Correction for bow height. 45.69 Section 45.69 Shipping... § 45.69 Correction for bow height. (a) The minimum summer freeboard of all manned vessels must be...

14 CFR 77.9 - Construction or alteration requiring notice.

Code of Federal Regulations, 2014 CFR

2014-01-01

... section. (c) Any highway, railroad, or other traverse way for mobile objects, of a height which, if... Interstate Highways where overcrossings are designed for a minimum of 17 feet vertical distance, 15 feet for any other public roadway, 10 feet or the height of the highest mobile object that would normally...