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Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N(2), F(2), and CO.

Using the coupled-cluster method, we have examined the contributions from the connected quadruple and quintuple virtual excitations to the harmonic vibrational frequencies and equilibrium bond distances of HF, N(2), F(2), and CO. Whereas the largest quadruples contributions are -18.8 cm(-1) to the harmonic frequency of N(2) and 0.43 pm to the bond distance of F(2), the largest quintuples contributions are -3.9 cm(-1) to the harmonic frequency of N(2) and 0.03 pm to the bond distances of N(2) and F(2). As we improve the description by going from the coupled-cluster singles-and-doubles model with a perturbative triples correction [CCSD(T)] to the coupled-cluster singles-doubles-triples-and-quadruples model, the mean and maximum absolute errors in the calculated frequencies relative to experiment are reduced from 11.3 and 15.8 cm(-1), respectively, to 3.2 and 4.7 cm(-1); for the bond distances, the mean and maximum absolute errors are reduced from 0.16 and 0.47 pm, respectively, to 0.04 and 0.13 pm. The calculations presented here confirm previous observations that, to some extent, the relatively small errors in the CCSD(T) equilibrium bond distances and harmonic frequencies arise from a cancellation of errors in the approximate (perturbative) treatment of the connected triples and the neglect of higher-order connected excitations. Further inclusion of quintuples contributions, relativistic corrections, and adiabatic corrections reduces the mean and maximum absolute errors to 1.1 and 2.3 cm(-1), respectively, for the harmonic frequencies and to 0.02 and 0.05 pm, respectively, for the bond distances.

Journal Article↗

Surgical outcome after prism adaptation for esotropia with a distance-near disparity.

INTRODUCTION: Prism adaptation for patients with esotropia and a distance-near disparity is controversial. The purpose of this study was to evaluate the surgical outcome for patients who underwent prism adaptation for esotropia with a distance-near disparity and determine whether both preoperative sensory and motor fusion are necessary to determine surgical success. METHODS: The medical records of 65 prism-adapted patients with a distance-near disparity of 9 PD or more were reviewed. Prism responders had a fusion response to near Worth 4-dot test and a deviation with prisms of 8 PD or less of esotropia at near, and 5 PD or less of exotropia at distance, or both. The same criteria were used postoperatively to assess a successful surgical outcome. Patients were operated for the near angle or greater than the near angle. RESULTS: Fifty-eight of 65 patients (89%) demonstrated fusion with prisms. Twenty of 65 patients (31%) had increased deviations that were greater than their original near angle (prism builders). Eleven percent (7 of 65) had no fusion. Postoperatively, 88% (51 of 58) of all fusers, 95% (18 of 19) of prism builders, and 71% (5 of 7) of nonfusers had a good surgical outcome of 8 PD or less of esotropia at near, 5 PD or less of exotropia at distance, or both. CONCLUSIONS: Prism response for distance-near disparity esotropia is a good indicator of postoperative outcome. Responders to prism adaptation had a better surgical outcome compared with nonresponders. In particular, prism adaptation aids in detecting those patients who will benefit from larger amounts of surgical correction.

Adaptation, Ocular↗

Support from the relationship of genetic and geographic distance in human populations for a serial founder effect originating in Africa.

Equilibrium models of isolation by distance predict an increase in genetic differentiation with geographic distance. Here we find a linear relationship between genetic and geographic distance in a worldwide sample of human populations, with major deviations from the fitted line explicable by admixture or extreme isolation. A close relationship is shown to exist between the correlation of geographic distance and genetic differentiation (as measured by F(ST)) and the geographic pattern of heterozygosity across populations. Considering a worldwide set of geographic locations as possible sources of the human expansion, we find that heterozygosities in the globally distributed populations of the data set are best explained by an expansion originating in Africa and that no geographic origin outside of Africa accounts as well for the observed patterns of genetic diversity. Although the relationship between F(ST) and geographic distance has been interpreted in the past as the result of an equilibrium model of drift and dispersal, simulation shows that the geographic pattern of heterozygosities in this data set is consistent with a model of a serial founder effect starting at a single origin. Given this serial-founder scenario, the relationship between genetic and geographic distance allows us to derive bounds for the effects of drift and natural selection on human genetic variation.

Africa↗

The average distances in random graphs with given expected degrees.

Random graph theory is used to examine the "small-world phenomenon"; any two strangers are connected through a short chain of mutual acquaintances. We will show that for certain families of random graphs with given expected degrees the average distance is almost surely of order log nlog d, where d is the weighted average of the sum of squares of the expected degrees. Of particular interest are power law random graphs in which the number of vertices of degree k is proportional to 1kbeta for some fixed exponent beta. For the case of beta > 3, we prove that the average distance of the power law graphs is almost surely of order log nlog d. However, many Internet, social, and citation networks are power law graphs with exponents in the range 2 < beta < 3 for which the power law random graphs have average distance almost surely of order log log n, but have diameter of order log n (provided having some mild constraints for the average distance and maximum degree). In particular, these graphs contain a dense subgraph, which we call the core, having n(clog log n) vertices. Almost all vertices are within distance log log n of the core although there are vertices at distance log n from the core.

Journal Article↗

Determination of the iron-sulfur distances in rubredoxin by x-ray absorption spectroscopy.

The high intensity x-ray flux from the synchrotron radiation at the Stanford Synchroton Radiation Project has been used to study the extended x-ray absorption fine structure (EXAFS) of the iron-sulfur protein Peptococcus aerogenes rubredoxin. Absorption measurements were made from 7080 eV, which is below the K-edge of iron, to about 650 eV above the edge and structure was obtained over the entire region. By means of a model iron-sulfur compound for evaluating the phase shifts, the variation of the absorption above the edge of lyophilized, oxidized rubredoxin was converted to iron-sulfur distances. The data were fitted with a least squares program to a model in which three distances R3 were kept equal and the fourth R1 was allowed to differ. The mean square error was constant over a region of this parameter space, becoming twice as large at R3 = 2.217, R1 = 2.389 and R3 = 2.268, R1 = 2.108 A. These values, which are the extreme differences allowed by the present data, are definitely closer to being equal than those found by the determination of the x-ray diffraction crystal structure of the similar protein from Clostridium pasteurianum. However, the average distance from our experiment is in excellent agreement with the average distance from the crystal structure determination. Preliminary EXAFS measurements were also made on the oxidized rubredoxin in solution at pH 7.0. The spectra were unchanged, indicating that the average iron-sulfur distance change is less than 0.02 A. Upon reduction the average iron-sulfur bond length increased by about 0.05 A. Since the EXAFS measurements can give accurate determinations of distances in proteins both in crystals and solution, the technique should be widely applicable.

Binding Sites↗

A plant virus-encoded protein facilitates long-distance movement of heterologous viral RNA.

Transport of plant viruses from cell to cell typically involves one or more viral proteins that supply specific cell-to-cell movement functions. Long-distance transport of viruses through the vascular system is a less well understood process with requirements different from those of cell-to-cell movement. Usually viral coat protein (CP) is required for long-distance movement, but groundnut rosette umbravirus (GRV) does not code for a CP. However, this virus moves efficiently from cell to cell and long distance. We demonstrate here that the protein encoded by ORF3 of GRV can functionally replace the CP of tobacco mosaic virus (TMV) for long-distance movement. In spite of low levels of virus RNA accumulation in infected cells, chimeric TMV with a replacement of the CP gene by GRV ORF3 was able to move rapidly through the phloem. Moreover, this chimeric virus complemented long-distance movement of another CP-deficient TMV derivative expressing the gene encoding the green fluorescent protein. Thus, the GRV ORF3-encoded protein represents a class of trans-acting long-distance movement factors that can facilitate trafficking of an unrelated viral RNA.

Journal Article↗

Single-pair fluorescence resonance energy transfer on freely diffusing molecules: observation of Förster distance dependence and subpopulations.

Photon bursts from single diffusing donor-acceptor labeled macromolecules were used to measure intramolecular distances and identify subpopulations of freely diffusing macromolecules in a heterogeneous ensemble. By using DNA as a rigid spacer, a series of constructs with varying intramolecular donor-acceptor spacings were used to measure the mean and distribution width of fluorescence resonance energy transfer (FRET) efficiencies as a function of distance. The mean single-pair FRET efficiencies qualitatively follow the distance dependence predicted by Förster theory. Possible contributions to the widths of the FRET efficiency distributions are discussed, and potential applications in the study of biopolymer conformational dynamics are suggested. The ability to measure intramolecular (and intermolecular) distances for single molecules implies the ability to distinguish and monitor subpopulations of molecules in a mixture with different distances or conformational states. This is demonstrated by monitoring substrate and product subpopulations before and after a restriction endonuclease cleavage reaction. Distance measurements at single-molecule resolution also should facilitate the study of complex reactions such as biopolymer folding. To this end, the denaturation of a DNA hairpin was examined by using single-pair FRET.

DNA↗

Host finding by Uscana lariophaga (Hymenoptera: Trichogrammatidae) in stored cowpea: the effect of distance, time interval, host patch size and spatial orientation.

Host finding and parasitization by Uscana lariophaga Steffan, a potential biocontrol agent of the storage pest Callosobruchus maculatus (Fabricius), were investigated in stored cowpea. Host finding was shown to be a function of distance, time, host patch size and the spatial position of U. lariophaga relative to the host patch. Uscana lariophaga females were able to find hosts up to 75 cm horizontal distance from the host patch, which was the largest distance tested. The probability that a host patch was found when an individual U. lariophaga female was released at 2.5 cm horizontal distance from the host patch ranged from 0.6 after 2 h foraging time to 0.9 after 8 h foraging time. At 10 cm from the host patch, host finding probability ranged from 0.2 to 0.45 at these respective foraging times. Finding probabilities doubled compared to horizontal distances when U. lariophaga was released below the host patch, and halved when it was released above the host patch. The negative geotaxic response was shown not to be an artefact of the release method. The median net displacement rate in the direction of the host patch was two beans per hour (1.4 cm h(-1)). The results suggest that U. lariophaga females start searching for hosts regardless of the quality of the olfactory information they receive. Additional observations indicated that U. lariophaga is adapted to a host with a patchy distribution, which implies that host finding over larger distances is relevant for U. lariophaga.

Animals↗

Twelve tips for potential distance learners.

Distance learning courses are becoming popular among medical professionals due to their flexibility, allowing minimal disruption to personal and professional commitments. The ability to continue professional duties, allied to the reduced cost of distance learning courses, also makes them attractive to institutions looking to develop the skills of their staff. However the nature of distance learning courses means that they are often of long duration and many students fail to maintain motivation while working in isolation. This is reflected by high non-completion rates. This article outlines issues that all students planning a distance learning course should consider, relating to choice of course, time management, funding and adjusting to the different nature of distance learning. The authors advise developing a support network for distance learning students, either in person or electronically, to increase motivation and completion.

Journal Article↗

Prediction of distance in hammer throwing.

The aim of this study was to determine how much the predicted distance of a hammer throw is affected by (1) ignoring air resistance and (2) assuming that the centre of mass of the hammer coincides with the centre of the ball. Three-dimensional data from actual throws (men: 72.82 +/- 7.43 m; women: 67.78 +/- 4.02 m) were used to calculate the kinematic conditions of the hammer at release. A mathematical model of the hammer was then used to simulate the three-dimensional airborne motion of the hammer and to predict the distance of the throw. The distance predicted for vacuum conditions and using the ball centre to represent the hammer centre of mass was 4.30 +/- 2.64 m longer than the official distance of the throw for the men and 8.82 +/- 3.20 m longer for the women. Predictions using the true centre of mass of the hammer reduced the discrepancy to 2.39 +/- 2.58 m for the men and 5.28 +/- 2.88 m for the women. Predictions using air resistance and the true centre of mass of the hammer further reduced the discrepancy to -0.46 +/- 2.63 m for the men and 1.16 +/- 2.31 m for the women. Approximately half the loss of distance produced by air resistance was due to forces made on the ball and the remainder to forces made on the cable and handle. Equations were derived for calculation of the effects of air resistance and of the assumption that the centre of mass of the hammer coincides with the centre of the ball, on the distance of the throw.

Acceleration↗

Anthropometric and training characteristics of female marathon runners as determinants of distance running performance.

The purpose of this study was to determine how female marathon runners of varying standards differed in body composition and physique and in their training regimes, and secondly to develop predictors of distance running performance from the anthropometric and training variables. Female marathon runners (n = 36), all participants in a national 10 mile (16 km) road racing championship, were divided into three groups according to their best time for the 26.2 mile race. They were assessed for body composition and somatotype using anthropometric techniques and completed a questionnaire about their current training for the marathon. No difference was found between the groups of distance runners when measured for height, bone widths and circumferences. The three groups were found to have similar body weights of approximately 53 kg, a value which is much lower than the average for sedentary women, but which compares favourably with those from previous studies of female long distance runners. While all the runners had a lower per cent fat, as measured from skinfold thicknesses, than sedentary women, the elite runners were seen to have significantly lower values (P less than 0.05) than the other two groups. The difference in body fat was particularly reflected in the triceps skinfold value. There was also a tendency for the elite runners to be more ectomorphic and less endomorphic than the others. The better runners were seen, on the whole, to have been running longer, and to have more strenuous regimes, both in terms of intensity of training and distance run per week. Multiple regression and discriminant function analyses indicated that the number of training sessions per week and the number of years training were the best predictors of competitive performance at both 10 mile and marathon distances. They also indicated that a female long distance runner with a slim physique high in ectomorphy has the greatest potential for success.

Adult↗

Capsular distance in the hip of the healthy child - normal values with sonography and MR imaging.

PURPOSE: To determine the normal values of the anterior and posterior capsular distances of the hip joint in healthy children by means of US, using MR imaging as reference, and to evaluate any possible correlation between age, length, weight and anterior capsular distance (ACD). MATERIAL AND METHODS: In our first study both hips in 14 healthy children (5-18 years old) were examined with US and MR to obtain measurements of the ACD and the posterior capsular distance (PCD). The distance from the anterior or posterior aspect of the femoral neck to the anterior or posterior aspect, respectively, of the outer limit of the capsule was determined. The distances were measured both with the hips in spontaneous external rotation of 10-15 degrees and in internal rotation of 45 degrees. In our second study, both hips in 28 healthy children (3-16 years old) were examined with US to determine the ACD. Age, length and weight were recorded. RESULTS: Study I: There was good correlation between the US and MR measurements in all positions. The ACD measured by US was significantly increased in inward rotation of the hip. Study II: There was no correlation between ACD and age, length or weight. CONCLUSION: The PCD of the hip joint can be accurately measured by US with the hip in internal rotation of 45 degrees. When compared with MR values, the ACD measured by US was dependent on the degree of rotation of the leg and increased significantly in internal rotation. Because the outer limit of the external layer of the joint capsule is sonographically more distinct, we suggest that the capsular distance should be measured from the outer limit of the joint capsule to the anterior or posterior aspect of the femoral neck. The measurement should be made perpendicular to the femoral neck, at the position where the greatest numerical value is obtained.

Adolescent↗

Isonymy and the genetic structure of Switzerland. II. Isolation by distance.

Isolation by distance in Switzerland was detected comparing the surname distributions between Cantons. The decay of isonymy with geographic distance between Cantons was consistent with Malecot's exponential decay of kinship. Lasker's distance was defined as the negative value of the logarithm of isonymy between localities, and it was found that it is linearly and significantly correlated with the log of geographic distance, both within and between languages. The peculiar geographic and linguistic structure of the Confederation, where mountain barriers exist at short distances separating different languages, might explain the rapid changes in surname similarity. It was predicted that the frequency of markers linked to the Y chromosome would show a similar association with distance in Switzerland.

Genetics, Population↗

Relationship between radiation-induced aberrations in individual chromosomes and their DNA content: effects of interaction distance.

PURPOSE: To study the effect of the interaction distance on the frequency of inter- and intrachromosome exchanges in individual chromosomes with respect to their DNA content. Assumptions: Chromosome exchanges are formed by misrejoining of two DNA double-strand breaks (DSB) induced within an interaction distance, d. It is assumed that chromosomes in G(0)/G(1) phase of the cell cycle occupy a spherical domain in a cell nucleus, with no spatial overlap between individual chromosome domains. RESULTS: Formulae are derived for the probability of formation of inter-, as well as intra-, chromosome exchanges relating to the DNA content of the chromosome for a given interaction distance. For interaction distances <1 microm, the relative frequency of interchromosome exchanges predicted by the present model is similar to that by Cigarran et al. (1998) based on the assumption that the probability of interchromosome exchanges is proportional to the "surface area" of the chromosome territory. The "surface area" assumption is shown to be a limiting case of d-->0 in the present model. The present model also predicts that the probability of intrachromosome exchanges occurring in individual chromosomes is proportional to their DNA content with correction terms. CONCLUSION: When the interaction distance is small, the "surface area" distribution for chromosome participation in interchromosome exchanges has been expected. However, the present model shows that for the interaction distance as large as 1 microm, the predicted probability of interchromosome exchange formation is still close to the surface area distribution. Therefore, this distribution does not necessarily rule out the formation of complex chromosomal aberrations by long-range misrejoining of DSB.

Chromosome Aberrations↗

Phylogenetic analysis and intraspecific variation: performance of parsimony, likelihood, and distance methods.

Intraspecific variation is abundant in all types of systematic characters but is rarely addressed in simulation studies of phylogenetic method performance. We compared the accuracy of 15 phylogenetic methods using simulations to (1) determine the most accurate method(s) for analyzing polymorphic data (under simplified conditions) and (2) test if generalizations about the performance of phylogenetic methods based on previous simulations of fixed (nonpolymorphic) characters are robust to a very different evolutionary model that explicitly includes intraspecific variation. Simulated data sets consisted of allele frequencies that evolved by genetic drift. The phylogenetic methods included eight parsimony coding methods, continuous maximum likelihood, and three distance methods (UPGMA, neighbor joining, and Fitch-Margoliash) applied to two genetic distance measures (Nei's and the modified Cavalli-Sforza and Edwards chord distance). Two sets of simulations were performed. The first examined the effects of different branch lengths, sample sizes (individuals sampled per species), numbers of characters, and numbers of alleles per locus in the eight-taxon case. The second examined more extensively the effects of branch length in the four-taxon, two-allele case. Overall, the most accurate methods were likelihood, the additive distance methods (neighbor joining and Fitch-Margoliash), and the frequency parsimony method. Despite the use of a very different evolutionary model in the present article, many of the results are similar to those from simulations of fixed characters. Similarities include the presence of the "Felsenstein zone," where methods often fail, which suggests that long-branch attraction may occur among closely related species through genetic drift. Differences between the results of fixed and polymorphic data simulations include the following: (1) UPGMA is as accurate or more accurate than nonfrequency parsimony methods across nearly all combinations of branch lengths, and (2) likelihood and the additive distance methods are not positively misled under any combination of branch lengths tested (even when the assumptions of the methods are violated and few characters are sampled). We found that sample size is an important determinant of accuracy and affects the relative success of methods (i.e., distance and likelihood methods outperform parsimony at small sample sizes). Attempts to generalize about the behavior of phylogenetic methods should consider the extreme examples offered by fixed-mutation models of DNA sequence data and genetic-drift models of allele frequencies.

Computer Simulation↗

Has Blending Compromised Cepheid-based Determinations of the Extragalactic Distance Scale?

We examine the suggestion that half of the galaxies observed by the Hubble Space Telescope Key Project and the Type Ia Supernova Calibration Team have had their distances systematically underestimated, by 0.1-0.3 mag in the distance modulus, because of the underappreciated influence of stellar profile blending on the Wide Field Camera chips. The signature of such an effect would be a systematic trend in (1) the Type Ia supernova-corrected peak luminosity and (2) the Tully-Fisher residuals, with increasing calibrator distance, and (3) a differential offset between Planetary Camera and Wide Field Camera distance moduli, within the same galaxy. The absence of a trend would be expected if blending were negligible (as has been inherently assumed in the analyses of the aforementioned teams). We adopt a functional form for the predicted influence of blending that is consistent with the models of Mochejska et al. and Stanek & Udalski, and we demonstrate that the expected correlation with distance predicted by these studies is not supported by the data. We conclude that the Cepheid-based extragalactic distance scale has not been severely compromised by the neglect of blending.

Journal Article↗

The effects of dietary bioflavonoid (rutin, quercetin, and naringin) supplementation on physiological changes in molar crestal alveolar bone-cemento-enamel junction distance in young rats.

The objective of this study was to evaluate the influence of dietary bioflavonoid (rutin [R], quercetin [Q], and naringin [N]) supplementation on physiological molar crestal alveolar bone(CAB)-cemento-enamel junction (CEJ) distances in young male albino rats. The effects of diets supplemented with 0.57% R, Q, or N, at the expense of dextrose, were tested on 40 young rats, divided into four groups, for a period of 42 days. Rat skulls were defleshed, and CAB-CEJ distance was scored according to the modified method of Keyes and Gold (Oral Surg Oral Med Oral Pathol 1955;8:492). Data were analyzed using one-way analysis of variance, post hoc Tukey's test, and Spearman's (R(2)) correlation. P <.05 was used to reject the null hypothesis. The N group demonstrated the lowest CAB-CEJ distance, followed by the R and Q groups (P <.001-.05), except in the mandibular lingual region, where the Q group had a lower CAB-CEJ distance than the N and R groups (P <.05). The control group showed the largest CAB-CEJ distances. Dietary bioflavonoid supplementation was shown to significantly reduce molar CAB-CEJ distance (P <.001-.05) during alveolar development in male young rats.

Animals↗

The effects of dietary naringenin supplementation on physiological changes in molar crestal alveolar bone-cemento-enamel junction distance in young rats.

The objective of this study was to evaluate the influence of dietary naringenin (NAR) supplementation on physiological molar crestal alveolar bone (CAB)-cemento-enamel junction (CEJ) distances in young male albino rats. The effects of diets supplemented with 0.09%, 0.18%, 0.36%, and 0.72% NAR, at the expense of dextrose, were tested on 40 young rats, divided equally into five groups, for a period of 42 days. Rat skulls were defleshed, and CAB-CEJ distance was scored according to the modified method of Keyes and Gold. Data were analyzed using one-way analysis of variance, post hoc Tukey's test, and Spearman's (R(2)) correlation. P < .05 was used to reject the null hypothesis. NAR showed a statistically significant inverse dose-dependent relationship on CAB-lingual alveolar bone distance (P < .05). In all cases lingual CAB-CEJ distance was larger than buccal CAB-CEJ distance. Thus dietary NAR supplementation was shown to significantly reduce molar CAB-CEJ distance (P < .001-.05) during alveolar development in young male rats.

Analysis of Variance↗