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Sample records for chemical shifts torsion

  1. Protein backbone and sidechain torsion angles predicted from NMR chemical shifts using artificial neural networks

    Energy Technology Data Exchange (ETDEWEB)

    Shen Yang; Bax, Ad, E-mail: bax@nih.gov [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States)

    2013-07-15

    A new program, TALOS-N, is introduced for predicting protein backbone torsion angles from NMR chemical shifts. The program relies far more extensively on the use of trained artificial neural networks than its predecessor, TALOS+. Validation on an independent set of proteins indicates that backbone torsion angles can be predicted for a larger, {>=}90 % fraction of the residues, with an error rate smaller than ca 3.5 %, using an acceptance criterion that is nearly two-fold tighter than that used previously, and a root mean square difference between predicted and crystallographically observed ({phi}, {psi}) torsion angles of ca 12 Masculine-Ordinal-Indicator . TALOS-N also reports sidechain {chi}{sup 1} rotameric states for about 50 % of the residues, and a consistency with reference structures of 89 %. The program includes a neural network trained to identify secondary structure from residue sequence and chemical shifts.

  2. Protein backbone chemical shifts predicted from searching a database for torsion angle and sequence homology

    International Nuclear Information System (INIS)

    Shen Yang; Bax, Ad

    2007-01-01

    Chemical shifts of nuclei in or attached to a protein backbone are exquisitely sensitive to their local environment. A computer program, SPARTA, is described that uses this correlation with local structure to predict protein backbone chemical shifts, given an input three-dimensional structure, by searching a newly generated database for triplets of adjacent residues that provide the best match in φ/ψ/χ 1 torsion angles and sequence similarity to the query triplet of interest. The database contains 15 N, 1 H N , 1 H α , 13 C α , 13 C β and 13 C' chemical shifts for 200 proteins for which a high resolution X-ray (≤2.4 A) structure is available. The relative importance of the weighting factors for the φ/ψ/χ 1 angles and sequence similarity was optimized empirically. The weighted, average secondary shifts of the central residues in the 20 best-matching triplets, after inclusion of nearest neighbor, ring current, and hydrogen bonding effects, are used to predict chemical shifts for the protein of known structure. Validation shows good agreement between the SPARTA-predicted and experimental shifts, with standard deviations of 2.52, 0.51, 0.27, 0.98, 1.07 and 1.08 ppm for 15 N, 1 H N , 1 H α , 13 C α , 13 C β and 13 C', respectively, including outliers

  3. TALOS+: a hybrid method for predicting protein backbone torsion angles from NMR chemical shifts

    Energy Technology Data Exchange (ETDEWEB)

    Shen Yang; Delaglio, Frank [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States); Cornilescu, Gabriel [National Magnetic Resonance Facility (United States); Bax, Ad [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States)], E-mail: bax@nih.gov

    2009-08-15

    NMR chemical shifts in proteins depend strongly on local structure. The program TALOS establishes an empirical relation between {sup 13}C, {sup 15}N and {sup 1}H chemical shifts and backbone torsion angles {phi} and {psi} (Cornilescu et al. J Biomol NMR 13 289-302, 1999). Extension of the original 20-protein database to 200 proteins increased the fraction of residues for which backbone angles could be predicted from 65 to 74%, while reducing the error rate from 3 to 2.5%. Addition of a two-layer neural network filter to the database fragment selection process forms the basis for a new program, TALOS+, which further enhances the prediction rate to 88.5%, without increasing the error rate. Excluding the 2.5% of residues for which TALOS+ makes predictions that strongly differ from those observed in the crystalline state, the accuracy of predicted {phi} and {psi} angles, equals {+-}13{sup o}. Large discrepancies between predictions and crystal structures are primarily limited to loop regions, and for the few cases where multiple X-ray structures are available such residues are often found in different states in the different structures. The TALOS+ output includes predictions for individual residues with missing chemical shifts, and the neural network component of the program also predicts secondary structure with good accuracy.

  4. chemical shift tensors in helical peptides by dipolar-modulated chemical shift recoupling NMR

    International Nuclear Information System (INIS)

    Yao Xiaolan; Yamaguchi, Satoru; Hong Mei

    2002-01-01

    The Cα chemical shift tensors of proteins contain information on the backbone conformation. We have determined the magnitude and orientation of the Cα chemical shift tensors of two peptides with α-helical torsion angles: the Ala residue in G*AL (φ=-65.7 deg., ψ=-40 deg.), and the Val residue in GG*V (φ=-81.5 deg., ψ=-50.7 deg.). The magnitude of the tensors was determined from quasi-static powder patterns recoupled under magic-angle spinning, while the orientation of the tensors was extracted from Cα-Hα and Cα-N dipolar modulated powder patterns. The helical Ala Cα chemical shift tensor has a span of 36 ppm and an asymmetry parameter of 0.89. Its σ 11 axis is 116 deg. ± 5 deg. from the Cα-Hα bond while the σ 22 axis is 40 deg. ± 5 deg. from the Cα-N bond. The Val tensor has an anisotropic span of 25 ppm and an asymmetry parameter of 0.33, both much smaller than the values for β-sheet Val found recently (Yao and Hong, 2002). The Val σ 33 axis is tilted by 115 deg. ± 5 deg. from the Cα-Hα bond and 98 deg. ± 5 deg. from the Cα-N bond. These represent the first completely experimentally determined Cα chemical shift tensors of helical peptides. Using an icosahedral representation, we compared the experimental chemical shift tensors with quantum chemical calculations and found overall good agreement. These solid-state chemical shift tensors confirm the observation from cross-correlated relaxation experiments that the projection of the Cα chemical shift tensor onto the Cα-Hα bond is much smaller in α-helices than in β-sheets

  5. Unraveling the meaning of chemical shifts in protein NMR.

    Science.gov (United States)

    Berjanskii, Mark V; Wishart, David S

    2017-11-01

    Chemical shifts are among the most informative parameters in protein NMR. They provide wealth of information about protein secondary and tertiary structure, protein flexibility, and protein-ligand binding. In this report, we review the progress in interpreting and utilizing protein chemical shifts that has occurred over the past 25years, with a particular focus on the large body of work arising from our group and other Canadian NMR laboratories. More specifically, this review focuses on describing, assessing, and providing some historical context for various chemical shift-based methods to: (1) determine protein secondary and super-secondary structure; (2) derive protein torsion angles; (3) assess protein flexibility; (4) predict residue accessible surface area; (5) refine 3D protein structures; (6) determine 3D protein structures and (7) characterize intrinsically disordered proteins. This review also briefly covers some of the methods that we previously developed to predict chemical shifts from 3D protein structures and/or protein sequence data. It is hoped that this review will help to increase awareness of the considerable utility of NMR chemical shifts in structural biology and facilitate more widespread adoption of chemical-shift based methods by the NMR spectroscopists, structural biologists, protein biophysicists, and biochemists worldwide. This article is part of a Special Issue entitled: Biophysics in Canada, edited by Lewis Kay, John Baenziger, Albert Berghuis and Peter Tieleman. Copyright © 2017 Elsevier B.V. All rights reserved.

  6. Stereoelectronic effects on 1H nuclear magnetic resonance chemical shifts in methoxybenzenes

    DEFF Research Database (Denmark)

    Lambert, Maja; Olsen, Lars; Jaroszewski, Jerzy W

    2006-01-01

    the Ar-OCH3 torsion out of the ring plane, resulting in large stereoelectronic effects on the chemical shift of Hpara. Conformational searches and geometry optimizations for 3-16 at the B3LYP/6-31G** level, followed by B3LYP/6-311++G(2d,2p) calculations for all low-energy conformers, gave excellent...

  7. Assignment of protein backbone resonances using connectivity, torsion angles and 13Cα chemical shifts

    International Nuclear Information System (INIS)

    Morris, Laura C.; Valafar, Homayoun; Prestegard, James H.

    2004-01-01

    A program is presented which will return the most probable sequence location for a short connected set of residues in a protein given just 13 C α chemical shifts (δ( 13 C α )) and data restricting the φ and ψ backbone angles. Data taken from both the BioMagResBank and the Protein Data Bank were used to create a probability density function (PDF) using a multivariate normal distribution in δ( 13 C α ), φ, and ψ space for each amino acid residue. Extracting and combining probabilities for particular amino acid residues in a short proposed sequence yields a score indicative of the correctness of the proposed assignment. The program is illustrated using several proteins for which structure and 13 C α chemical shift data are available

  8. PACSY, a relational database management system for protein structure and chemical shift analysis.

    Science.gov (United States)

    Lee, Woonghee; Yu, Wookyung; Kim, Suhkmann; Chang, Iksoo; Lee, Weontae; Markley, John L

    2012-10-01

    PACSY (Protein structure And Chemical Shift NMR spectroscopY) is a relational database management system that integrates information from the Protein Data Bank, the Biological Magnetic Resonance Data Bank, and the Structural Classification of Proteins database. PACSY provides three-dimensional coordinates and chemical shifts of atoms along with derived information such as torsion angles, solvent accessible surface areas, and hydrophobicity scales. PACSY consists of six relational table types linked to one another for coherence by key identification numbers. Database queries are enabled by advanced search functions supported by an RDBMS server such as MySQL or PostgreSQL. PACSY enables users to search for combinations of information from different database sources in support of their research. Two software packages, PACSY Maker for database creation and PACSY Analyzer for database analysis, are available from http://pacsy.nmrfam.wisc.edu.

  9. PACSY, a relational database management system for protein structure and chemical shift analysis

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Woonghee, E-mail: whlee@nmrfam.wisc.edu [University of Wisconsin-Madison, National Magnetic Resonance Facility at Madison, and Biochemistry Department (United States); Yu, Wookyung [Center for Proteome Biophysics, Pusan National University, Department of Physics (Korea, Republic of); Kim, Suhkmann [Pusan National University, Department of Chemistry and Chemistry Institute for Functional Materials (Korea, Republic of); Chang, Iksoo [Center for Proteome Biophysics, Pusan National University, Department of Physics (Korea, Republic of); Lee, Weontae, E-mail: wlee@spin.yonsei.ac.kr [Yonsei University, Structural Biochemistry and Molecular Biophysics Laboratory, Department of Biochemistry (Korea, Republic of); Markley, John L., E-mail: markley@nmrfam.wisc.edu [University of Wisconsin-Madison, National Magnetic Resonance Facility at Madison, and Biochemistry Department (United States)

    2012-10-15

    PACSY (Protein structure And Chemical Shift NMR spectroscopY) is a relational database management system that integrates information from the Protein Data Bank, the Biological Magnetic Resonance Data Bank, and the Structural Classification of Proteins database. PACSY provides three-dimensional coordinates and chemical shifts of atoms along with derived information such as torsion angles, solvent accessible surface areas, and hydrophobicity scales. PACSY consists of six relational table types linked to one another for coherence by key identification numbers. Database queries are enabled by advanced search functions supported by an RDBMS server such as MySQL or PostgreSQL. PACSY enables users to search for combinations of information from different database sources in support of their research. Two software packages, PACSY Maker for database creation and PACSY Analyzer for database analysis, are available from http://pacsy.nmrfam.wisc.eduhttp://pacsy.nmrfam.wisc.edu.

  10. PACSY, a relational database management system for protein structure and chemical shift analysis

    Science.gov (United States)

    Lee, Woonghee; Yu, Wookyung; Kim, Suhkmann; Chang, Iksoo

    2012-01-01

    PACSY (Protein structure And Chemical Shift NMR spectroscopY) is a relational database management system that integrates information from the Protein Data Bank, the Biological Magnetic Resonance Data Bank, and the Structural Classification of Proteins database. PACSY provides three-dimensional coordinates and chemical shifts of atoms along with derived information such as torsion angles, solvent accessible surface areas, and hydrophobicity scales. PACSY consists of six relational table types linked to one another for coherence by key identification numbers. Database queries are enabled by advanced search functions supported by an RDBMS server such as MySQL or PostgreSQL. PACSY enables users to search for combinations of information from different database sources in support of their research. Two software packages, PACSY Maker for database creation and PACSY Analyzer for database analysis, are available from http://pacsy.nmrfam.wisc.edu. PMID:22903636

  11. PACSY, a relational database management system for protein structure and chemical shift analysis

    International Nuclear Information System (INIS)

    Lee, Woonghee; Yu, Wookyung; Kim, Suhkmann; Chang, Iksoo; Lee, Weontae; Markley, John L.

    2012-01-01

    PACSY (Protein structure And Chemical Shift NMR spectroscopY) is a relational database management system that integrates information from the Protein Data Bank, the Biological Magnetic Resonance Data Bank, and the Structural Classification of Proteins database. PACSY provides three-dimensional coordinates and chemical shifts of atoms along with derived information such as torsion angles, solvent accessible surface areas, and hydrophobicity scales. PACSY consists of six relational table types linked to one another for coherence by key identification numbers. Database queries are enabled by advanced search functions supported by an RDBMS server such as MySQL or PostgreSQL. PACSY enables users to search for combinations of information from different database sources in support of their research. Two software packages, PACSY Maker for database creation and PACSY Analyzer for database analysis, are available from http://pacsy.nmrfam.wisc.eduhttp://pacsy.nmrfam.wisc.edu.

  12. Sequential nearest-neighbor effects on computed {sup 13}C{sup {alpha}} chemical shifts

    Energy Technology Data Exchange (ETDEWEB)

    Vila, Jorge A. [Cornell University, Baker Laboratory of Chemistry and Chemical Biology (United States); Serrano, Pedro; Wuethrich, Kurt [The Scripps Research Institute, Department of Molecular Biology (United States); Scheraga, Harold A., E-mail: has5@cornell.ed [Cornell University, Baker Laboratory of Chemistry and Chemical Biology (United States)

    2010-09-15

    To evaluate sequential nearest-neighbor effects on quantum-chemical calculations of {sup 13}C{sup {alpha}} chemical shifts, we selected the structure of the nucleic acid binding (NAB) protein from the SARS coronavirus determined by NMR in solution (PDB id 2K87). NAB is a 116-residue {alpha}/{beta} protein, which contains 9 prolines and has 50% of its residues located in loops and turns. Overall, the results presented here show that sizeable nearest-neighbor effects are seen only for residues preceding proline, where Pro introduces an overestimation, on average, of 1.73 ppm in the computed {sup 13}C{sup {alpha}} chemical shifts. A new ensemble of 20 conformers representing the NMR structure of the NAB, which was calculated with an input containing backbone torsion angle constraints derived from the theoretical {sup 13}C{sup {alpha}} chemical shifts as supplementary data to the NOE distance constraints, exhibits very similar topology and comparable agreement with the NOE constraints as the published NMR structure. However, the two structures differ in the patterns of differences between observed and computed {sup 13}C{sup {alpha}} chemical shifts, {Delta}{sub ca,i}, for the individual residues along the sequence. This indicates that the {Delta}{sub ca,i} -values for the NAB protein are primarily a consequence of the limited sampling by the bundles of 20 conformers used, as in common practice, to represent the two NMR structures, rather than of local flaws in the structures.

  13. Conformational analysis of the chemical shifts for molecules containing diastereotopic methylene protons

    Science.gov (United States)

    Borowski, Piotr

    2012-01-01

    Quantum chemistry SCF/GIAO calculations were carried out on a set of compounds containing diastereotopic protons. Five molecules, including recently synthesized 1,3-di(2,3-epoxypropoxy)benzene, containing the chiral or pro-chiral center and the neighboring methylene group, were chosen. The rotational averages (i.e. normalized averages with respect to the rotation about the torsional angle τ with the exponential energy weight at temperature T) calculated individually for each of the methylene protons in 1,3-di(2,3-epoxypropoxy)benzene differ by ca. 0.6 ppm, which is significantly less than the value calculated for the lowest energy conformer. This value turned out to be low enough to guarantee the proper ordering of theoretical chemical shifts, supporting the interpretation of the 1H NMR spectrum of this important compound. The rotational averages of chemical shifts for methylene protons for a given type of conformer are shown to be essentially equal to the Boltzmann averages (here, the population-weighted averages for the individual conformers representing minima on the E( τ) cross-section). The calculated Boltzmann averages in the representative conformational space may exhibit completely different ordering as compared to the chemical shifts calculated for the lowest-energy conformer. This is especially true in the case of molecules, for which no significant steric effects are present. In this case, only Boltzmann averages account for the experimental pattern of proton signals. In addition, better overall agreement with experiment (lower value of the root-mean-square deviation between calculated and measured chemical shifts) is typically obtained when Boltzmann averages are used.

  14. Chemical shift imaging: a review

    International Nuclear Information System (INIS)

    Brateman, L.

    1986-01-01

    Chemical shift is the phenomenon that is seen when an isotope possessing a nuclear magnetic dipole moment resonates at a spectrum of resonance frequencies in a given magnetic field. These resonance frequencies, or chemical shifts, depend on the chemical environments of particular nuclei. Mapping the spatial distribution of nuclei associated with a particular chemical shift (e.g., hydrogen nuclei associated with water molecules or with lipid groups) is called chemical shift imaging. Several techniques of proton chemical shift imaging that have been applied in vivo are presented, and their clinical findings are reported and summarized. Acquiring high-resolution spectra for large numbers of volume elements in two or three dimensions may be prohibitive because of time constraints, but other methods of imaging lipid of water distributions (i.e., selective excitation, selective saturation, or variations in conventional magnetic resonance imaging pulse sequences) can provide chemical shift information. These techniques require less time, but they lack spectral information. Since fat deposition seen by chemical shift imaging may not be demonstrated by conventional magnetic resonance imaging, certain applications of chemical shift imaging, such as in the determination of fatty liver disease, have greater diagnostic utility than conventional magnetic resonance imaging. Furthermore, edge artifacts caused by chemical shift effects can be eliminated by certain selective methods of data acquisition employed in chemical shift imaging

  15. Combined chemical shift changes and amino acid specific chemical shift mapping of protein-protein interactions

    Energy Technology Data Exchange (ETDEWEB)

    Schumann, Frank H.; Riepl, Hubert [University of Regensburg, Institute of Biophysics and Physical Biochemistry (Germany); Maurer, Till [Boehringer Ingelheim Pharma GmbH and Co. KG, Analytical Sciences Department (Germany); Gronwald, Wolfram [University of Regensburg, Institute of Biophysics and Physical Biochemistry (Germany); Neidig, Klaus-Peter [Bruker BioSpin GmbH, Software Department (Germany); Kalbitzer, Hans Robert [University of Regensburg, Institute of Biophysics and Physical Biochemistry (Germany)], E-mail: hans-robert.kalbitzer@biologie.uni-regensburg.de

    2007-12-15

    Protein-protein interactions are often studied by chemical shift mapping using solution NMR spectroscopy. When heteronuclear data are available the interaction interface is usually predicted by combining the chemical shift changes of different nuclei to a single quantity, the combined chemical shift perturbation {delta}{delta}{sub comb}. In this paper different procedures (published and non-published) to calculate {delta}{delta}{sub comb} are examined that include a variety of different functional forms and weighting factors for each nucleus. The predictive power of all shift mapping methods depends on the magnitude of the overlap of the chemical shift distributions of interacting and non-interacting residues and the cut-off criterion used. In general, the quality of the prediction on the basis of chemical shift changes alone is rather unsatisfactory but the combination of chemical shift changes on the basis of the Hamming or the Euclidian distance can improve the result. The corrected standard deviation to zero of the combined chemical shift changes can provide a reasonable cut-off criterion. As we show combined chemical shifts can also be applied for a more reliable quantitative evaluation of titration data.

  16. Chemical shift homology in proteins

    International Nuclear Information System (INIS)

    Potts, Barbara C.M.; Chazin, Walter J.

    1998-01-01

    The degree of chemical shift similarity for homologous proteins has been determined from a chemical shift database of over 50 proteins representing a variety of families and folds, and spanning a wide range of sequence homologies. After sequence alignment, the similarity of the secondary chemical shifts of C α protons was examined as a function of amino acid sequence identity for 37 pairs of structurally homologous proteins. A correlation between sequence identity and secondary chemical shift rmsd was observed. Important insights are provided by examining the sequence identity of homologous proteins versus percentage of secondary chemical shifts that fall within 0.1 and 0.3 ppm thresholds. These results begin to establish practical guidelines for the extent of chemical shift similarity to expect among structurally homologous proteins

  17. Electrically, Chemically, and Photonically Powered Torsional and Tensile Actuation of Hybrid Carbon Nanotube Yarn Muscles

    Science.gov (United States)

    Lima, Márcio D.; Li, Na; Jung de Andrade, Mônica; Fang, Shaoli; Oh, Jiyoung; Spinks, Geoffrey M.; Kozlov, Mikhail E.; Haines, Carter S.; Suh, Dongseok; Foroughi, Javad; Kim, Seon Jeong; Chen, Yongsheng; Ware, Taylor; Shin, Min Kyoon; Machado, Leonardo D.; Fonseca, Alexandre F.; Madden, John D. W.; Voit, Walter E.; Galvão, Douglas S.; Baughman, Ray H.

    2012-11-01

    Artificial muscles are of practical interest, but few types have been commercially exploited. Typical problems include slow response, low strain and force generation, short cycle life, use of electrolytes, and low energy efficiency. We have designed guest-filled, twist-spun carbon nanotube yarns as electrolyte-free muscles that provide fast, high-force, large-stroke torsional and tensile actuation. More than a million torsional and tensile actuation cycles are demonstrated, wherein a muscle spins a rotor at an average 11,500 revolutions/minute or delivers 3% tensile contraction at 1200 cycles/minute. Electrical, chemical, or photonic excitation of hybrid yarns changes guest dimensions and generates torsional rotation and contraction of the yarn host. Demonstrations include torsional motors, contractile muscles, and sensors that capture the energy of the sensing process to mechanically actuate.

  18. Chemical shift-dependent apparent scalar couplings: An alternative concept of chemical shift monitoring in multi-dimensional NMR experiments

    International Nuclear Information System (INIS)

    Kwiatkowski, Witek; Riek, Roland

    2003-01-01

    The paper presents an alternative technique for chemical shift monitoring in a multi-dimensional NMR experiment. The monitored chemical shift is coded in the line-shape of a cross-peak through an apparent residual scalar coupling active during an established evolution period or acquisition. The size of the apparent scalar coupling is manipulated with an off-resonance radio-frequency pulse in order to correlate the size of the coupling with the position of the additional chemical shift. The strength of this concept is that chemical shift information is added without an additional evolution period and accompanying polarization transfer periods. This concept was incorporated into the three-dimensional triple-resonance experiment HNCA, adding the information of 1 H α chemical shifts. The experiment is called HNCA coded HA, since the chemical shift of 1 H α is coded in the line-shape of the cross-peak along the 13 C α dimension

  19. Random coil chemical shift for intrinsically disordered proteins

    DEFF Research Database (Denmark)

    Kjærgaard, Magnus; Brander, Søren; Poulsen, Flemming Martin

    2011-01-01

    . Temperature has a non-negligible effect on the (13)C random coil chemical shifts, so temperature coefficients are reported for the random coil chemical shifts to allow extrapolation to other temperatures. The pH dependence of the histidine random coil chemical shifts is investigated in a titration series......, which allows the accurate random coil chemical shifts to be obtained at any pH. By correcting the random coil chemical shifts for the effects of temperature and pH, systematic biases of the secondary chemical shifts are minimized, which will improve the reliability of detection of transient secondary...

  20. Using chemical shift perturbation to characterise ligand binding.

    Science.gov (United States)

    Williamson, Mike P

    2013-08-01

    Chemical shift perturbation (CSP, chemical shift mapping or complexation-induced changes in chemical shift, CIS) follows changes in the chemical shifts of a protein when a ligand is added, and uses these to determine the location of the binding site, the affinity of the ligand, and/or possibly the structure of the complex. A key factor in determining the appearance of spectra during a titration is the exchange rate between free and bound, or more specifically the off-rate koff. When koff is greater than the chemical shift difference between free and bound, which typically equates to an affinity Kd weaker than about 3μM, then exchange is fast on the chemical shift timescale. Under these circumstances, the observed shift is the population-weighted average of free and bound, which allows Kd to be determined from measurement of peak positions, provided the measurements are made appropriately. (1)H shifts are influenced to a large extent by through-space interactions, whereas (13)Cα and (13)Cβ shifts are influenced more by through-bond effects. (15)N and (13)C' shifts are influenced both by through-bond and by through-space (hydrogen bonding) interactions. For determining the location of a bound ligand on the basis of shift change, the most appropriate method is therefore usually to measure (15)N HSQC spectra, calculate the geometrical distance moved by the peak, weighting (15)N shifts by a factor of about 0.14 compared to (1)H shifts, and select those residues for which the weighted shift change is larger than the standard deviation of the shift for all residues. Other methods are discussed, in particular the measurement of (13)CH3 signals. Slow to intermediate exchange rates lead to line broadening, and make Kd values very difficult to obtain. There is no good way to distinguish changes in chemical shift due to direct binding of the ligand from changes in chemical shift due to allosteric change. Ligand binding at multiple sites can often be characterised, by

  1. The calculation of proton chemical shifts in hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Abraham, Raymond J [Liverpool Univ. (United Kingdom). Dept. of Chemistry

    1994-12-31

    Novel extension of the CHARGE3 semi-empirical calculation of the partial atomic charges in molecules are described which allow the accurate calculation of the proton chemical shifts of a variety of acyclic alkanes. This simple scheme predicts the proton chemical shifts of all the simple alkanes, cyclohexane and methyl cyclohexanes, norbornane, trans-decalin and trans perhydrophenanthrene, comprising a range of chemical shifts from 0.3 to 2.2 {delta} with the known substituent chemical shifts of other functional groups this could allow the general prediction of proton chemical shifts in a simple and useful format. (author) 13 refs., 2 figs.

  2. Validation of archived chemical shifts through atomic coordinates

    Science.gov (United States)

    Rieping, Wolfgang; Vranken, Wim F

    2010-01-01

    The public archives containing protein information in the form of NMR chemical shift data at the BioMagResBank (BMRB) and of 3D structure coordinates at the Protein Data Bank are continuously expanding. The quality of the data contained in these archives, however, varies. The main issue for chemical shift values is that they are determined relative to a reference frequency. When this reference frequency is set incorrectly, all related chemical shift values are systematically offset. Such wrongly referenced chemical shift values, as well as other problems such as chemical shift values that are assigned to the wrong atom, are not easily distinguished from correct values and effectively reduce the usefulness of the archive. We describe a new method to correct and validate protein chemical shift values in relation to their 3D structure coordinates. This method classifies atoms using two parameters: the per-atom solvent accessible surface area (as calculated from the coordinates) and the secondary structure of the parent amino acid. Through the use of Gaussian statistics based on a large database of 3220 BMRB entries, we obtain per-entry chemical shift corrections as well as Z scores for the individual chemical shift values. In addition, information on the error of the correction value itself is available, and the method can retain only dependable correction values. We provide an online resource with chemical shift, atom exposure, and secondary structure information for all relevant BMRB entries (http://www.ebi.ac.uk/pdbe/nmr/vasco) and hope this data will aid the development of new chemical shift-based methods in NMR. Proteins 2010. © 2010 Wiley-Liss, Inc. PMID:20602353

  3. Resolution of torsional vibration issue for large turbine generators

    International Nuclear Information System (INIS)

    Evans, D.G.; Giesecke, H.D.; Willman, E.C.; Moffitt, S.P.

    1995-01-01

    The excitation of turbine generator torsional natural frequencies in the region near 120 Hz by electrical transients in the power system has resulted in blade failures for several large 1,800 rpm nuclear turbines. At Cleveland Electric's Perry Nuclear Power plant a combination of advanced measurement techniques and analyses were used to identify and resolve a potential torsional vibration problem without adverse impact on the plant availability. The Perry turbine generator consists of a high pressure turbine, three low pressure turbines with 43 inch last stage blades, and a 1,250 MWe four pole generator operating at 1,800 rpm. Torsional vibration measurements obtained from random vibration during operation were acquired just prior to the 1994 refueling outage. The measurements indicated that the 26th torsional mode of vibration was just under 120 Hz and within the range of frequencies for which the manufacturer recommends modifying the unit to shift the problem torsional natural frequency. Extensive analytical modeling was used to design a modification to shift the torsional natural frequencies away from 120 Hertz and the modification was implemented during the refueling outage without affecting outage critical path. An off-line ramp test and additional on-line monitoring performed at the conclusion of the outage confirmed that the on-line method provided accurate measurements of the torsional natural frequencies and demonstrated that, with the modification, the torsional natural frequencies were sufficiently removed from 120 Hertz to allow turbine generator operation. The modification, which involved brazing of the tie wires on all last stage blades, also significantly reduces the stress on the last stage blades that result from negative sequence currents, further increasing the operating margin of the turbine generator with respect to electrical transients and faults

  4. De novo protein structure generation from incomplete chemical shift assignments

    Energy Technology Data Exchange (ETDEWEB)

    Shen Yang [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States); Vernon, Robert; Baker, David [University of Washington, Department of Biochemistry and Howard Hughes Medical Institute (United States); Bax, Ad [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States)], E-mail: bax@nih.gov

    2009-02-15

    NMR chemical shifts provide important local structural information for proteins. Consistent structure generation from NMR chemical shift data has recently become feasible for proteins with sizes of up to 130 residues, and such structures are of a quality comparable to those obtained with the standard NMR protocol. This study investigates the influence of the completeness of chemical shift assignments on structures generated from chemical shifts. The Chemical-Shift-Rosetta (CS-Rosetta) protocol was used for de novo protein structure generation with various degrees of completeness of the chemical shift assignment, simulated by omission of entries in the experimental chemical shift data previously used for the initial demonstration of the CS-Rosetta approach. In addition, a new CS-Rosetta protocol is described that improves robustness of the method for proteins with missing or erroneous NMR chemical shift input data. This strategy, which uses traditional Rosetta for pre-filtering of the fragment selection process, is demonstrated for two paramagnetic proteins and also for two proteins with solid-state NMR chemical shift assignments.

  5. Numerical Analysis on Variation of Dynamic Response of Girder Bridges with Torsional Reinforcement Panels

    Directory of Open Access Journals (Sweden)

    Kang Jae-Yoon

    2015-01-01

    Full Text Available The dynamic flexural behaviour of the railway bridge is influenced by its torsional behaviour. Especially, in the case of girder railway bridges, the dynamic response tends to amplify when the natural frequency in flexure (1st vibration mode is close to that in torsion (2nd vibration mode. In order to prevent such situation, it is necessary to adopt a flexural-to-torsional natural frequency ratio larger than 120%. This study proposes a solution shifting the natural frequency in torsion to high frequency range and restraining torsion by installing concrete panels on the bottom flange of the girder so as to prevent the superposition of the responses in the girder bridge. The applicability of this solution is examined by finite element analysis of the shift of the torsional natural frequency and change in the dynamic response according to the installation of the concrete panels. The analytical results for a 30 m-span girder railway bridge indicate that installing the concrete panels increases the natural frequency in torsion by restraining the torsional behaviour and reduces also the overall dynamic response. It is seen that the installation of 100 mm-thick concrete panels along a section of 4 m at both extremities of the girder can reduce the dynamic response by more than 30%.

  6. MR chemical shift imaging of human atheroma

    International Nuclear Information System (INIS)

    Mohiaddin, R.H.; Underwood, R.; Firmin, D.; Abdulla, A.K.; Rees, S.; Longmore, D.

    1988-01-01

    The lipid content of atheromatous plaques has been measured with chemical shift MR imaging by taking advantage of the different resonance frequencies of protons in lipid and water. Fifteen postmortem aortic specimens of the human descending aorta and the aortae of seven patients with documented peripheral vascular disease were studied at 0.5 T. Spin-echo images were used to localize the lesions before acquisition of the chemical shift images. The specimens were examined histologically, and the lipid distribution in the plaque showed good correlation with the chemical shift data. Validation in vivo and clinical applications remain to be established

  7. Probabilistic validation of protein NMR chemical shift assignments

    International Nuclear Information System (INIS)

    Dashti, Hesam; Tonelli, Marco; Lee, Woonghee; Westler, William M.; Cornilescu, Gabriel; Ulrich, Eldon L.; Markley, John L.

    2016-01-01

    Data validation plays an important role in ensuring the reliability and reproducibility of studies. NMR investigations of the functional properties, dynamics, chemical kinetics, and structures of proteins depend critically on the correctness of chemical shift assignments. We present a novel probabilistic method named ARECA for validating chemical shift assignments that relies on the nuclear Overhauser effect data. ARECA has been evaluated through its application to 26 case studies and has been shown to be complementary to, and usually more reliable than, approaches based on chemical shift databases. ARECA is available online at http://areca.nmrfam.wisc.edu/ http://areca.nmrfam.wisc.edu/

  8. Probabilistic validation of protein NMR chemical shift assignments

    Energy Technology Data Exchange (ETDEWEB)

    Dashti, Hesam [University of Wisconsin-Madison, Graduate Program in Biophysics, Biochemistry Department (United States); Tonelli, Marco; Lee, Woonghee; Westler, William M.; Cornilescu, Gabriel [University of Wisconsin-Madison, Biochemistry Department, National Magnetic Resonance Facility at Madison (United States); Ulrich, Eldon L. [University of Wisconsin-Madison, BioMagResBank, Biochemistry Department (United States); Markley, John L., E-mail: markley@nmrfam.wisc.edu, E-mail: jmarkley@wisc.edu [University of Wisconsin-Madison, Biochemistry Department, National Magnetic Resonance Facility at Madison (United States)

    2016-01-15

    Data validation plays an important role in ensuring the reliability and reproducibility of studies. NMR investigations of the functional properties, dynamics, chemical kinetics, and structures of proteins depend critically on the correctness of chemical shift assignments. We present a novel probabilistic method named ARECA for validating chemical shift assignments that relies on the nuclear Overhauser effect data. ARECA has been evaluated through its application to 26 case studies and has been shown to be complementary to, and usually more reliable than, approaches based on chemical shift databases. ARECA is available online at http://areca.nmrfam.wisc.edu/ http://areca.nmrfam.wisc.edu/.

  9. Counterion influence on chemical shifts in strychnine salts

    Energy Technology Data Exchange (ETDEWEB)

    Metaxas, Athena E.; Cort, John R.

    2013-05-01

    The highly toxic plant alkaloid strychnine is often isolated in the form of the anion salt of its protonated tertiary amine. Here we characterize the relative influence of different counterions on 1H and 13C chemical shifts in several strychnine salts in D2O, methanol-d4 (CD3OD) and chloroform-d (CDCl3) solvents. In organic solvents, but not in water, substantial variation in chemical shifts of protons near the tertiary amine was observed among different salts. These secondary shifts reveal differences in the way each anion influences electronic structure within the protonated amine. The distributions of secondary shifts allow salts to be easily distinguished from each other as well as from the free base form. The observed effects are much greater in organic solvents than in water. Slight concentration-dependence in chemical shifts of some protons near the amine was observed for two salts in CDCl3, but this effect is small compared to the influence of the counterion. Distinct chemical shifts in different salt forms of the same compound may be useful as chemical forensic signatures for source attribution and sample matching of alkaloids such as strychnine and possibly other organic acid and base salts.

  10. A probabilistic approach for validating protein NMR chemical shift assignments

    International Nuclear Information System (INIS)

    Wang Bowei; Wang, Yunjun; Wishart, David S.

    2010-01-01

    It has been estimated that more than 20% of the proteins in the BMRB are improperly referenced and that about 1% of all chemical shift assignments are mis-assigned. These statistics also reflect the likelihood that any newly assigned protein will have shift assignment or shift referencing errors. The relatively high frequency of these errors continues to be a concern for the biomolecular NMR community. While several programs do exist to detect and/or correct chemical shift mis-referencing or chemical shift mis-assignments, most can only do one, or the other. The one program (SHIFTCOR) that is capable of handling both chemical shift mis-referencing and mis-assignments, requires the 3D structure coordinates of the target protein. Given that chemical shift mis-assignments and chemical shift re-referencing issues should ideally be addressed prior to 3D structure determination, there is a clear need to develop a structure-independent approach. Here, we present a new structure-independent protocol, which is based on using residue-specific and secondary structure-specific chemical shift distributions calculated over small (3-6 residue) fragments to identify mis-assigned resonances. The method is also able to identify and re-reference mis-referenced chemical shift assignments. Comparisons against existing re-referencing or mis-assignment detection programs show that the method is as good or superior to existing approaches. The protocol described here has been implemented into a freely available Java program called 'Probabilistic Approach for protein Nmr Assignment Validation (PANAV)' and as a web server (http://redpoll.pharmacy.ualberta.ca/PANAVhttp://redpoll.pharmacy.ualberta.ca/PANAV) which can be used to validate and/or correct as well as re-reference assigned protein chemical shifts.

  11. Rapid and reliable protein structure determination via chemical shift threading.

    Science.gov (United States)

    Hafsa, Noor E; Berjanskii, Mark V; Arndt, David; Wishart, David S

    2018-01-01

    Protein structure determination using nuclear magnetic resonance (NMR) spectroscopy can be both time-consuming and labor intensive. Here we demonstrate how chemical shift threading can permit rapid, robust, and accurate protein structure determination using only chemical shift data. Threading is a relatively old bioinformatics technique that uses a combination of sequence information and predicted (or experimentally acquired) low-resolution structural data to generate high-resolution 3D protein structures. The key motivations behind using NMR chemical shifts for protein threading lie in the fact that they are easy to measure, they are available prior to 3D structure determination, and they contain vital structural information. The method we have developed uses not only sequence and chemical shift similarity but also chemical shift-derived secondary structure, shift-derived super-secondary structure, and shift-derived accessible surface area to generate a high quality protein structure regardless of the sequence similarity (or lack thereof) to a known structure already in the PDB. The method (called E-Thrifty) was found to be very fast (often chemical shift refinement, these results suggest that protein structure determination, using only NMR chemical shifts, is becoming increasingly practical and reliable. E-Thrifty is available as a web server at http://ethrifty.ca .

  12. Anomalous phase shift in a twisted quantum loop

    International Nuclear Information System (INIS)

    Taira, Hisao; Shima, Hiroyuki

    2010-01-01

    The coherent motion of electrons in a twisted quantum ring is considered to explore the effect of torsion inherent to the ring. Internal torsion of the ring composed of helical atomic configuration yields a non-trivial quantum phase shift in the electrons' eigenstates. This torsion-induced phase shift causes novel kinds of persistent current flow and an Aharonov-Bohm-like conductance oscillation. The two phenomena can occur even when no magnetic flux penetrates inside the twisted ring, thus being in complete contrast with the counterparts observed in untwisted rings.

  13. Experimental investigation of torsional vibration isolation using Magneto Rheological Elastomer

    Directory of Open Access Journals (Sweden)

    Praveen Shenoy K

    2018-01-01

    Full Text Available Rotating systems suffer from lateral and torsional vibrations which have detrimental effect on the roto-dynamic performance. Many available technologies such as vibration isolators and vibration absorbers deal with the torsional vibrations to a certain extent, however passive isolators and absorbers find less application when the input conditions are dynamic. The present work discusses use of a smart material called as Magneto Rheological Elastomer (MRE, whose properties can be changed based on magnetic field input, as a potential isolator for torsional vibrations under dynamic loading conditions. Carbonyl Iron Particles (CIP of average size 5 μm were mixed with RTV Silicone rubber to form the MRE. The effect of magnetic field on the system parameters was comprehended under impulse loading conditions using a custom built in-house system. Series arrangement of accelerometers were used to differentiate between the torsional and the bending modes of vibration of the system. Impact hammer tests were carried out on the torsional system to study its response, in the presence and absence of magnetic field. The tests revealed a shift in torsional frequency in the presence of magnetic field which elucidates the ability of MRE to work as a potential vibration isolator for torsional systems.

  14. Practical use of chemical shift databases for protein solid-state NMR: 2D chemical shift maps and amino-acid assignment with secondary-structure information

    International Nuclear Information System (INIS)

    Fritzsching, K. J.; Yang, Y.; Schmidt-Rohr, K.; Hong Mei

    2013-01-01

    We introduce a Python-based program that utilizes the large database of 13 C and 15 N chemical shifts in the Biological Magnetic Resonance Bank to rapidly predict the amino acid type and secondary structure from correlated chemical shifts. The program, called PACSYlite Unified Query (PLUQ), is designed to help assign peaks obtained from 2D 13 C– 13 C, 15 N– 13 C, or 3D 15 N– 13 C– 13 C magic-angle-spinning correlation spectra. We show secondary-structure specific 2D 13 C– 13 C correlation maps of all twenty amino acids, constructed from a chemical shift database of 262,209 residues. The maps reveal interesting conformation-dependent chemical shift distributions and facilitate searching of correlation peaks during amino-acid type assignment. Based on these correlations, PLUQ outputs the most likely amino acid types and the associated secondary structures from inputs of experimental chemical shifts. We test the assignment accuracy using four high-quality protein structures. Based on only the Cα and Cβ chemical shifts, the highest-ranked PLUQ assignments were 40–60 % correct in both the amino-acid type and the secondary structure. For three input chemical shifts (CO–Cα–Cβ or N–Cα–Cβ), the first-ranked assignments were correct for 60 % of the residues, while within the top three predictions, the correct assignments were found for 80 % of the residues. PLUQ and the chemical shift maps are expected to be useful at the first stage of sequential assignment, for combination with automated sequential assignment programs, and for highly disordered proteins for which secondary structure analysis is the main goal of structure determination.

  15. Correlations of the chemical shift on fasly rotating biological solids by means of NMR spectroscopy

    International Nuclear Information System (INIS)

    Herbst, Christian

    2010-01-01

    The basic aim of the thesis was the development and improvement of homo- and heteronuclear feedback sequences for the generation of correlation spectra of the chemical shift. In a first step the possibility of the acquisition of 13 C- 13 correlation spectra of the chemical shift by means of inversion pulses with low RF power factor was studied. Furthermore it was shown that broad-band phase-modulated inversion and universal rotational pulses can be constructed by means of global optimization procedures like the genetic algorithms under regardment of the available RF field strength. By inversion, universal rotational, and 360 pulses as starting values of the optimization efficient homonuclear CN n ν and RN n ν mixing sequences as well as heteronuclear RN n ν s ,ν k feedback sequences were generated. The satisfactory power of the numerically optimized sequences was shown by means of the simulation as well by means of correlation experiments of the chemical shift of L-histidine, L-arginine, and the (CUG) 97 -RNA. This thesis deals furthermore with the possibility to acquire simultaneously different signals with several receivers. By means of numerically optimized RN n ν s ,ν k pulse sequences both 15 N- 13 C and 13 C- 15 N correlation spectra were simultaneously generated. Furthermore it could be shown that the simultaneous acquisition of 3D- 15 N- 13 C- 13 C and 13 C- 15 N-( 1 H)- 1 H correlation spectra is possible. By this in only one measurement process resonance assignments can be met and studies of the global folding performed. A further application of several receivers is the simultaneous acquisition of CHHC, NHHN, NHHC, as well as CHHN spectra. By such experiments it is possible to characterize the hydrogen-bonding pattern and the glycosidic torsion angle χ in RNA. This was demonstrated by means of the (CUG) 97 -RNA. The simultaneous acquisition of all relevant crossing signals of the correlation spectra leads not only to an essential time saving, but

  16. Practical use of chemical shift databases for protein solid-state NMR: 2D chemical shift maps and amino-acid assignment with secondary-structure information

    Energy Technology Data Exchange (ETDEWEB)

    Fritzsching, K. J.; Yang, Y.; Schmidt-Rohr, K.; Hong Mei, E-mail: mhong@iastate.edu [Iowa State University, Department of Chemistry (United States)

    2013-06-15

    We introduce a Python-based program that utilizes the large database of {sup 13}C and {sup 15}N chemical shifts in the Biological Magnetic Resonance Bank to rapidly predict the amino acid type and secondary structure from correlated chemical shifts. The program, called PACSYlite Unified Query (PLUQ), is designed to help assign peaks obtained from 2D {sup 13}C-{sup 13}C, {sup 15}N-{sup 13}C, or 3D {sup 15}N-{sup 13}C-{sup 13}C magic-angle-spinning correlation spectra. We show secondary-structure specific 2D {sup 13}C-{sup 13}C correlation maps of all twenty amino acids, constructed from a chemical shift database of 262,209 residues. The maps reveal interesting conformation-dependent chemical shift distributions and facilitate searching of correlation peaks during amino-acid type assignment. Based on these correlations, PLUQ outputs the most likely amino acid types and the associated secondary structures from inputs of experimental chemical shifts. We test the assignment accuracy using four high-quality protein structures. Based on only the C{alpha} and C{beta} chemical shifts, the highest-ranked PLUQ assignments were 40-60 % correct in both the amino-acid type and the secondary structure. For three input chemical shifts (CO-C{alpha}-C{beta} or N-C{alpha}-C{beta}), the first-ranked assignments were correct for 60 % of the residues, while within the top three predictions, the correct assignments were found for 80 % of the residues. PLUQ and the chemical shift maps are expected to be useful at the first stage of sequential assignment, for combination with automated sequential assignment programs, and for highly disordered proteins for which secondary structure analysis is the main goal of structure determination.

  17. Empirical correlation between protein backbone {sup 15}N and {sup 13}C secondary chemical shifts and its application to nitrogen chemical shift re-referencing

    Energy Technology Data Exchange (ETDEWEB)

    Wang Liya [Cold Spring Harbor Laboratory (United States); Markley, John L. [University of Wisconsin, Biochemistry Department (United States)], E-mail: markley@nmrfam.wisc.edu

    2009-06-15

    The linear analysis of chemical shifts (LACS) has provided a robust method for identifying and correcting {sup 13}C chemical shift referencing problems in data from protein NMR spectroscopy. Unlike other approaches, LACS does not require prior knowledge of the three-dimensional structure or inference of the secondary structure of the protein. It also does not require extensive assignment of the NMR data. We report here a way of extending the LACS approach to {sup 15}N NMR data from proteins, so as to enable the detection and correction of inconsistencies in chemical shift referencing for this nucleus. The approach is based on our finding that the secondary {sup 15}N chemical shift of the backbone nitrogen atom of residue i is strongly correlated with the secondary chemical shift difference (experimental minus random coil) between the alpha and beta carbons of residue i - 1. Thus once alpha and beta {sup 13}C chemical shifts are available (their difference is referencing error-free), the {sup 15}N referencing can be validated, and an appropriate offset correction can be derived. This approach can be implemented prior to a structure determination and can be used to analyze potential referencing problems in database data not associated with three-dimensional structure. Application of the LACS algorithm to the current BMRB protein chemical shift database, revealed that nearly 35% of the BMRB entries have {delta}{sup 15}N values mis-referenced by over 0.7 ppm and over 25% of them have {delta}{sup 1}H{sup N} values mis-referenced by over 0.12 ppm. One implication of the findings reported here is that a backbone {sup 15}N chemical shift provides a better indicator of the conformation of the preceding residue than of the residue itself.

  18. Evaluating amber force fields using computed NMR chemical shifts.

    Science.gov (United States)

    Koes, David R; Vries, John K

    2017-10-01

    NMR chemical shifts can be computed from molecular dynamics (MD) simulations using a template matching approach and a library of conformers containing chemical shifts generated from ab initio quantum calculations. This approach has potential utility for evaluating the force fields that underlie these simulations. Imperfections in force fields generate flawed atomic coordinates. Chemical shifts obtained from flawed coordinates have errors that can be traced back to these imperfections. We use this approach to evaluate a series of AMBER force fields that have been refined over the course of two decades (ff94, ff96, ff99SB, ff14SB, ff14ipq, and ff15ipq). For each force field a series of MD simulations are carried out for eight model proteins. The calculated chemical shifts for the 1 H, 15 N, and 13 C a atoms are compared with experimental values. Initial evaluations are based on root mean squared (RMS) errors at the protein level. These results are further refined based on secondary structure and the types of atoms involved in nonbonded interactions. The best chemical shift for identifying force field differences is the shift associated with peptide protons. Examination of the model proteins on a residue by residue basis reveals that force field performance is highly dependent on residue position. Examination of the time course of nonbonded interactions at these sites provides explanations for chemical shift differences at the atomic coordinate level. Results show that the newer ff14ipq and ff15ipq force fields developed with the implicitly polarized charge method perform better than the older force fields. © 2017 Wiley Periodicals, Inc.

  19. Relative Configuration of Natural Products Using NMR Chemical Shifts

    Science.gov (United States)

    By comparing calculated with experimental NMR chemical shifts, we were able to determine the relative configurations of three monoterpene diastereomers produced by the walkingstick Anisomorpha buprestoides. The combined RMSDs of both 1H and 13C quantum chemically calculated shifts were able to predi...

  20. SimShiftDB; local conformational restraints derived from chemical shift similarity searches on a large synthetic database

    Energy Technology Data Exchange (ETDEWEB)

    Ginzinger, Simon W. [Center of Applied Molecular Engineering, University of Salzburg, Department of Molecular Biology, Division of Bioinformatics (Austria)], E-mail: simon@came.sbg.ac.at; Coles, Murray [Max-Planck-Institute for Developmental Biology, Department of Protein Evolution (Germany)], E-mail: Murray.Coles@tuebingen.mpg.de

    2009-03-15

    We present SimShiftDB, a new program to extract conformational data from protein chemical shifts using structural alignments. The alignments are obtained in searches of a large database containing 13,000 structures and corresponding back-calculated chemical shifts. SimShiftDB makes use of chemical shift data to provide accurate results even in the case of low sequence similarity, and with even coverage of the conformational search space. We compare SimShiftDB to HHSearch, a state-of-the-art sequence-based search tool, and to TALOS, the current standard tool for the task. We show that for a significant fraction of the predicted similarities, SimShiftDB outperforms the other two methods. Particularly, the high coverage afforded by the larger database often allows predictions to be made for residues not involved in canonical secondary structure, where TALOS predictions are both less frequent and more error prone. Thus SimShiftDB can be seen as a complement to currently available methods.

  1. SimShiftDB; local conformational restraints derived from chemical shift similarity searches on a large synthetic database

    International Nuclear Information System (INIS)

    Ginzinger, Simon W.; Coles, Murray

    2009-01-01

    We present SimShiftDB, a new program to extract conformational data from protein chemical shifts using structural alignments. The alignments are obtained in searches of a large database containing 13,000 structures and corresponding back-calculated chemical shifts. SimShiftDB makes use of chemical shift data to provide accurate results even in the case of low sequence similarity, and with even coverage of the conformational search space. We compare SimShiftDB to HHSearch, a state-of-the-art sequence-based search tool, and to TALOS, the current standard tool for the task. We show that for a significant fraction of the predicted similarities, SimShiftDB outperforms the other two methods. Particularly, the high coverage afforded by the larger database often allows predictions to be made for residues not involved in canonical secondary structure, where TALOS predictions are both less frequent and more error prone. Thus SimShiftDB can be seen as a complement to currently available methods

  2. Role of quantitative chemical shift magnetic resonance imaging and chemical shift subtraction technique in discriminating adenomatous from non adenomatous adrenal solid lesions

    Directory of Open Access Journals (Sweden)

    Ahmed H. Afifi

    2017-03-01

    Conclusion: The signal intensity index and adrenal to spleen ratio are the most reliable quantitative chemical shift MRI methods in differentiation of adrenal adenomas from other non-adenomatous adrenal solid lesions. Chemical shift subtraction MRI is a recent technique that gives highly confident discrimination between two categories of pathology without using of any reference organ.

  3. PPM-One: a static protein structure based chemical shift predictor

    International Nuclear Information System (INIS)

    Li, Dawei; Brüschweiler, Rafael

    2015-01-01

    We mined the most recent editions of the BioMagResDataBank and the protein data bank to parametrize a new empirical knowledge-based chemical shift predictor of protein backbone atoms using either a linear or an artificial neural network model. The resulting chemical shift predictor PPM-One accepts a single static 3D structure as input and emulates the effect of local protein dynamics via interatomic steric contacts. Furthermore, the chemical shift prediction was extended to most side-chain protons and it is found that the prediction accuracy is at a level allowing an independent assessment of stereospecific assignments. For a previously established set of test proteins some overall improvement was achieved over current top-performing chemical shift prediction programs

  4. A robust algorithm for optimizing protein structures with NMR chemical shifts

    Energy Technology Data Exchange (ETDEWEB)

    Berjanskii, Mark; Arndt, David; Liang, Yongjie; Wishart, David S., E-mail: david.wishart@ualberta.ca [University of Alberta, Department of Computing Science (Canada)

    2015-11-15

    Over the past decade, a number of methods have been developed to determine the approximate structure of proteins using minimal NMR experimental information such as chemical shifts alone, sparse NOEs alone or a combination of comparative modeling data and chemical shifts. However, there have been relatively few methods that allow these approximate models to be substantively refined or improved using the available NMR chemical shift data. Here, we present a novel method, called Chemical Shift driven Genetic Algorithm for biased Molecular Dynamics (CS-GAMDy), for the robust optimization of protein structures using experimental NMR chemical shifts. The method incorporates knowledge-based scoring functions and structural information derived from NMR chemical shifts via a unique combination of multi-objective MD biasing, a genetic algorithm, and the widely used XPLOR molecular modelling language. Using this approach, we demonstrate that CS-GAMDy is able to refine and/or fold models that are as much as 10 Å (RMSD) away from the correct structure using only NMR chemical shift data. CS-GAMDy is also able to refine of a wide range of approximate or mildly erroneous protein structures to more closely match the known/correct structure and the known/correct chemical shifts. We believe CS-GAMDy will allow protein models generated by sparse restraint or chemical-shift-only methods to achieve sufficiently high quality to be considered fully refined and “PDB worthy”. The CS-GAMDy algorithm is explained in detail and its performance is compared over a range of refinement scenarios with several commonly used protein structure refinement protocols. The program has been designed to be easily installed and easily used and is available at http://www.gamdy.ca http://www.gamdy.ca.

  5. The PROSECCO server for chemical shift predictions in ordered and disordered proteins.

    Science.gov (United States)

    Sanz-Hernández, Máximo; De Simone, Alfonso

    2017-11-01

    The chemical shifts measured in solution-state and solid-state nuclear magnetic resonance (NMR) are powerful probes of the structure and dynamics of protein molecules. The exploitation of chemical shifts requires methods to correlate these data with the protein structures and sequences. We present here an approach to calculate accurate chemical shifts in both ordered and disordered proteins using exclusively the information contained in their sequences. Our sequence-based approach, protein sequences and chemical shift correlations (PROSECCO), achieves the accuracy of the most advanced structure-based methods in the characterization of chemical shifts of folded proteins and improves the state of the art in the study of disordered proteins. Our analyses revealed fundamental insights on the structural information carried by NMR chemical shifts of structured and unstructured protein states.

  6. Ozil IP torsional mode versus combined torsional/longitudinal microcoaxial phacoemulsification.

    Science.gov (United States)

    Helvacioglu, Firat; Tunc, Zeki; Yeter, Celal; Oguzhan, Hasan; Sencan, Sadik

    2012-01-01

    To compare the safety and efficacy of microcoaxial phacoemulsification surgeries performed with the Ozil Intelligent Phaco (IP) torsional mode and combined torsional/longitudinal ultrasound (US) mode using the Infiniti Vision System (Alcon Laboratories). In this prospective randomized comparative study, 60 eyes were assigned to 2.2-mm microcoaxial phacoemulsification using the Ozil IP torsional mode (group 1) or combined torsional/longitudinal US mode (group 2). The primary outcome measures were US time (UST), cumulative dissipated energy (CDE), longitudinal and torsional ultrasound amplitudes, mean operation time, mean volume of balanced salt solution (BSS) used, and surgical complications. Both groups included 30 eyes. Mean UST, CDE, and longitudinal and torsional ultrasound amplitudes in group 1 were 1 minute 15±34.33 seconds, 8.74±5.64, 0.43±0.74, and 25.56±8.56, respectively, and these parameters in group 2 were 1 minute 40±51.44 seconds, 9.28±5.99, 3.64±1.55, and 3.71±1.34, respectively. UST and longitudinal amplitudes were found to be significantly low in group 1 (p<0.001, p<0.001), whereas torsional amplitude was found to be significantly high in this group (p=0.001). Mean volumes of BSS used in groups 1 and 2 were 63.30±18.00 cc and 84.50±28.65 cc, respectively (p=0.001). The Ozil IP torsional mode may provide more effective lens removal than the combined torsional/longitudinal US mode with a lower UST and volume of BSS used.

  7. Higher Franz-Reidemeister torsion

    CERN Document Server

    Igusa, Kiyoshi

    2002-01-01

    The book is devoted to the theory of topological higher Franz-Reidemeister torsion in K-theory. The author defines the higher Franz-Reidemeister torsion based on Volodin's K-theory and Borel's regulator map. He describes its properties and generalizations and studies the relation between the higher Franz-Reidemeister torsion and other torsions used in K-theory: Whitehead torsion and Ray-Singer torsion. He also presents methods of computing higher Franz-Reidemeister torsion, illustrates them with numerous examples, and describes various applications of higher Franz-Reidemeister torsion, particularly for the study of homology of mapping class groups. Packed with up-to-date information, the book provides a unique research and reference tool for specialists working in algebraic topology and K-theory.

  8. Chemical Shift Imaging (CSI) by precise object displacement

    OpenAIRE

    Leclerc, Sebastien; Trausch, Gregory; Cordier, Benoit; Grandclaude, Denis; Retournard, Alain; Fraissard, Jacques; Canet, Daniel

    2006-01-01

    International audience; A mechanical device (NMR lift) has been built for displacing vertically an object (typically a NMR sample tube) inside the NMR probe with an accuracy of 1 Μm. A series of single pulse experiments are performed for incremented vertical positions of the sample. With a sufficiently spatially selective rf field, one obtains chemical shift information along the displacement direction (one dimensional Chemical Shift Imaging – CSI). Knowing the vertical radio-frequency (rf) f...

  9. Appendicular Torsion

    Directory of Open Access Journals (Sweden)

    Siddharth Pramod Dubhashi

    2016-01-01

    Full Text Available Torsion of the vermiform appendix is a rare condition detectable only at operation. It can be primary or secondary. This is a case report of 52-year-old female with 180° anti-clockwise rotation of the appendix. Torsion can further leads to strangulation and infarction of the organ. Appendicular torsion could be included in the differential diagnosis of pain in right iliac fossa.

  10. A Core-Offset Mach Zehnder Interferometer Based on A Non-Zero Dispersion-Shifted Fiber and Its Torsion Sensing Application

    Directory of Open Access Journals (Sweden)

    Eduardo Huerta-Mascotte

    2016-06-01

    Full Text Available In this paper, an all-fiber Mach-Zehnder interferometer (MZI based on a non-zero dispersion-shifted fiber (NZ-DSF is presented. The MZI was implemented by core-offset fusion splicing one section of a NZ-DSF fiber between two pieces of single mode fibers (SMFs. Here, the NZ-DSF core and cladding were used as the arms of the MZI, while the core-offset sections acted as optical fiber couplers. Thus, a MZI interference spectrum with a fringe contrast (FC of about 20 dB was observed. Moreover, its response spectrum was experimentally characterized to the torsion parameter and a sensitivity of 0.070 nm/° was achieved. Finally, these MZIs can be implemented in a compact size and low cost.

  11. Chemical shifts of oxygen-17 NMR in polyoxotungstates

    International Nuclear Information System (INIS)

    Kazanskij, L.P.; Fedotov, M.A.; Spitsyn, V.I.

    1977-01-01

    17 O NMR spectra of aqueous solutions containing paratungstate BH 2 W 12 O 42 10- and metatungstate H 2 W 12 O 40 6- anions have been measured. On the basis of the obtained data a scale of chemical shifts for oxygen atoms connected by various bonds with tungsten atoms is suggested. The obtained data are compared with the Raman spectra of crystalline salts and their aqueous solutions. Chemical shifts of 17 O NMR spectra have been also measured in other heteropolyanions

  12. Correlation of chemical shifts predicted by molecular dynamics simulations for partially disordered proteins

    Energy Technology Data Exchange (ETDEWEB)

    Karp, Jerome M.; Erylimaz, Ertan; Cowburn, David, E-mail: cowburn@cowburnlab.org, E-mail: David.cowburn@einstein.yu.edu [Albert Einstein College of Medicine of Yeshiva University, Department of Biochemistry (United States)

    2015-01-15

    There has been a longstanding interest in being able to accurately predict NMR chemical shifts from structural data. Recent studies have focused on using molecular dynamics (MD) simulation data as input for improved prediction. Here we examine the accuracy of chemical shift prediction for intein systems, which have regions of intrinsic disorder. We find that using MD simulation data as input for chemical shift prediction does not consistently improve prediction accuracy over use of a static X-ray crystal structure. This appears to result from the complex conformational ensemble of the disordered protein segments. We show that using accelerated molecular dynamics (aMD) simulations improves chemical shift prediction, suggesting that methods which better sample the conformational ensemble like aMD are more appropriate tools for use in chemical shift prediction for proteins with disordered regions. Moreover, our study suggests that data accurately reflecting protein dynamics must be used as input for chemical shift prediction in order to correctly predict chemical shifts in systems with disorder.

  13. Nucleic acid helix structure determination from NMR proton chemical shifts

    Energy Technology Data Exchange (ETDEWEB)

    Werf, Ramon M. van der; Tessari, Marco; Wijmenga, Sybren S., E-mail: S.Wijmenga@science.ru.nl [Radboud University Nijmegen, Department of Biophysical Chemistry, Institute of Molecules and Materials (Netherlands)

    2013-06-15

    We present a method for de novo derivation of the three-dimensional helix structure of nucleic acids using non-exchangeable proton chemical shifts as sole source of experimental restraints. The method is called chemical shift de novo structure derivation protocol employing singular value decomposition (CHEOPS) and uses iterative singular value decomposition to optimize the structure in helix parameter space. The correct performance of CHEOPS and its range of application are established via an extensive set of structure derivations using either simulated or experimental chemical shifts as input. The simulated input data are used to assess in a defined manner the effect of errors or limitations in the input data on the derived structures. We find that the RNA helix parameters can be determined with high accuracy. We finally demonstrate via three deposited RNA structures that experimental proton chemical shifts suffice to derive RNA helix structures with high precision and accuracy. CHEOPS provides, subject to further development, new directions for high-resolution NMR structure determination of nucleic acids.

  14. Accessible surface area from NMR chemical shifts

    Energy Technology Data Exchange (ETDEWEB)

    Hafsa, Noor E.; Arndt, David; Wishart, David S., E-mail: david.wishart@ualberta.ca [University of Alberta, Department of Computing Science (Canada)

    2015-07-15

    Accessible surface area (ASA) is the surface area of an atom, amino acid or biomolecule that is exposed to solvent. The calculation of a molecule’s ASA requires three-dimensional coordinate data and the use of a “rolling ball” algorithm to both define and calculate the ASA. For polymers such as proteins, the ASA for individual amino acids is closely related to the hydrophobicity of the amino acid as well as its local secondary and tertiary structure. For proteins, ASA is a structural descriptor that can often be as informative as secondary structure. Consequently there has been considerable effort over the past two decades to try to predict ASA from protein sequence data and to use ASA information (derived from chemical modification studies) as a structure constraint. Recently it has become evident that protein chemical shifts are also sensitive to ASA. Given the potential utility of ASA estimates as structural constraints for NMR we decided to explore this relationship further. Using machine learning techniques (specifically a boosted tree regression model) we developed an algorithm called “ShiftASA” that combines chemical-shift and sequence derived features to accurately estimate per-residue fractional ASA values of water-soluble proteins. This method showed a correlation coefficient between predicted and experimental values of 0.79 when evaluated on a set of 65 independent test proteins, which was an 8.2 % improvement over the next best performing (sequence-only) method. On a separate test set of 92 proteins, ShiftASA reported a mean correlation coefficient of 0.82, which was 12.3 % better than the next best performing method. ShiftASA is available as a web server ( http://shiftasa.wishartlab.com http://shiftasa.wishartlab.com ) for submitting input queries for fractional ASA calculation.

  15. Effects of temperature and torsion speed on torsional properties of single-walled carbon nanotubes

    International Nuclear Information System (INIS)

    Khoei, A.R.; Ban, E.; Banihashemi, P.; Abdolhosseini Qomi, M.J.

    2011-01-01

    Carbon nanotubes (CNTs) are excellent candidates for torsional elements used in nanoelectro-mechanical systems (NEMS). Simulations show that after being twisted to a certain angle, they buckle and lose their mechanical strength. In this paper, classical molecular dynamics simulations are performed on single-walled carbon nanotubes (CNTs) to investigate the effects of torsion speed and temperature on CNT torsional properties. The AIREBO potential is employed to describe the bonded interactions between carbon atoms. The MD simulations clearly show that the buckling of CNTs in torsion is a reversible process, in which by unloading the buckled CNT in opposite direction, it returns to its original configuration. In addition, the numerical results reveal that the torsional shear modulus of CNTs increases by increasing the temperature and decreasing the torsion speed. Furthermore, the buckling torsion angle of CNTs increases by increasing the torsion speed and decreasing the temperature. Finally, it is observed that torsional properties of CNTs are highly affected by speed of twist and temperature of the nanotubes.

  16. Identifying secondary structures in proteins using NMR chemical shift 3D correlation maps

    Science.gov (United States)

    Kumari, Amrita; Dorai, Kavita

    2013-06-01

    NMR chemical shifts are accurate indicators of molecular environment and have been extensively used as aids in protein structure determination. This work focuses on creating empirical 3D correlation maps of backbone chemical shift nuclei for use as identifiers of secondary structure elements in proteins. A correlated database of backbone nuclei chemical shifts was constructed from experimental structural data gathered from entries in the Protein Data Bank (PDB) as well as isotropic chemical shift values from the RefDB database. Rigorous statistical analysis of the maps led to the conclusion that specific correlations between triplets of backbone chemical shifts are best able to differentiate between different secondary structures such as α-helices, β-strands and turns. The method is compared with similar techniques that use NMR chemical shift information as aids in biomolecular structure determination and performs well in tests done on experimental data determined for different types of proteins, including large multi-domain proteins and membrane proteins.

  17. Prediction of Xaa-Pro peptide bond conformation from sequence and chemical shifts

    Energy Technology Data Exchange (ETDEWEB)

    Shen Yang; Bax, Ad, E-mail: bax@nih.go [National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Laboratory of Chemical Physics (United States)

    2010-03-15

    We present a program, named Promega, to predict the Xaa-Pro peptide bond conformation on the basis of backbone chemical shifts and the amino acid sequence. Using a chemical shift database of proteins of known structure together with the PDB-extracted amino acid preference of cis Xaa-Pro peptide bonds, a cis/trans probability score is calculated from the backbone and {sup 13}C{sup {beta}} chemical shifts of the proline and its neighboring residues. For an arbitrary number of input chemical shifts, which may include Pro-{sup 13}C{sup {gamma}}, Promega calculates the statistical probability that a Xaa-Pro peptide bond is cis. Besides its potential as a validation tool, Promega is particularly useful for studies of larger proteins where Pro-{sup 13}C{sup {gamma}} assignments can be challenging, and for on-going efforts to determine protein structures exclusively on the basis of backbone and {sup 13}C{sup {beta}} chemical shifts.

  18. Protein Structure Determination Using Chemical Shifts

    DEFF Research Database (Denmark)

    Christensen, Anders Steen

    is determined using only chemical shifts recorded and assigned through automated processes. The CARMSD to the experimental X-ray for this structure is 1.1. Å. Additionally, the method is combined with very sparse NOE-restraints and evolutionary distance restraints and tested on several protein structures >100...

  19. Torsion in extra-dimensions

    International Nuclear Information System (INIS)

    Wali, Kameshwar C

    2010-01-01

    We consider a variant of the 5 dimensional Kaluza-Klein theory within the framework of Einstein-Cartan formalism. By imposing a set of constraints on torsion and Ricci rotation coefficients, we show that the torsion components are completely expressed in terms of the metric. and the Ricci tensor in 5D corresponds exactly to what one would obtain from torsion-free general relativity on a 4D hypersurface. The contributions of the scalar and vector fields of the standard K-K theory to the Ricci tensor and the affine connections are completely nullified by the contributions from the torsion. As a consequence, geodesic motions do not distinguish the torsion free 4D space-time from a hypersurface of 5D space-time with torsion satisfying the constraints. Since torsion is not an independent dynamical variable in this formalism, the modified Einstein equations are different from those in the general Einstein-Cartan theory. This leads to important cosmological consequences such as the emergence of cosmic acceleration.

  20. Further conventions for NMR shielding and chemical shifts (IUPAC Recommendations 2008)

    Energy Technology Data Exchange (ETDEWEB)

    Harris, R.K. [University of Durham, Durham (United Kingdom). Dept. of Chemistry; Becker, E.D. [National Institutes of Health, Bethesda, MD (United States); Menezes, S.M. Cabral de [PETROBRAS, Rio de Janeiro, RJ (Brazil). Centro de Pesquisas (CENPES); Granger, P. [University Louis Pasteur, Strasbourg (France). Inst. of Chemistry; Hoffman, R.E. [The Hebrew University of Jerusalem, Safra Campus, Jerusalem (Israel). Dept. of Organic Chemistry; Zilm, K.W., E-mail: r.k.harris@durham.ac.uk [Yale University, New Haven, CT (United States). Dept. of Chemistry

    2008-07-01

    IUPAC has published a number of recommendations regarding the reporting of nuclear magnetic resonance (NMR) data, especially chemical shifts. The most recent publication [Pure Appl. Chem. 73, 1795 (2001)] recommended that tetramethylsilane (TMS) serve as a universal reference for reporting the shifts of all nuclides, but it deferred recommendations for several aspects of this subject. This document first examines the extent to which the {sup 1}H shielding in TMS itself is subject to change by variation in temperature, concentration, and solvent. On the basis of recently published results, it has been established that the shielding of TMS in solution [along with that of sodium-3- (trimethylsilyl)propanesulfonate, DSS, often used as a reference for aqueous solutions] varies only slightly with temperature but is subject to solvent perturbations of a few tenths of a part per million (ppm). Recommendations are given for reporting chemical shifts under most routine experimental conditions and for quantifying effects of temperature and solvent variation, including the use of magnetic susceptibility corrections and of magic-angle spinning (MAS). This document provides the first IUPAC recommendations for referencing and reporting chemical shifts in solids, based on high-resolution MAS studies. Procedures are given for relating {sup 13}C NMR chemical shifts in solids to the scales used for high resolution studies in the liquid phase. The notation and terminology used for describing chemical shift and shielding tensors in solids are reviewed in some detail, and recommendations are given for best practice. (author)

  1. Further conventions for NMR shielding and chemical shifts (IUPAC Recommendations 2008)

    International Nuclear Information System (INIS)

    Harris, R.K.; Menezes, S.M. Cabral de; Granger, P.; Hoffman, R.E.; Zilm, K.W.

    2008-01-01

    IUPAC has published a number of recommendations regarding the reporting of nuclear magnetic resonance (NMR) data, especially chemical shifts. The most recent publication [Pure Appl. Chem. 73, 1795 (2001)] recommended that tetramethylsilane (TMS) serve as a universal reference for reporting the shifts of all nuclides, but it deferred recommendations for several aspects of this subject. This document first examines the extent to which the 1 H shielding in TMS itself is subject to change by variation in temperature, concentration, and solvent. On the basis of recently published results, it has been established that the shielding of TMS in solution [along with that of sodium-3- (trimethylsilyl)propanesulfonate, DSS, often used as a reference for aqueous solutions] varies only slightly with temperature but is subject to solvent perturbations of a few tenths of a part per million (ppm). Recommendations are given for reporting chemical shifts under most routine experimental conditions and for quantifying effects of temperature and solvent variation, including the use of magnetic susceptibility corrections and of magic-angle spinning (MAS). This document provides the first IUPAC recommendations for referencing and reporting chemical shifts in solids, based on high-resolution MAS studies. Procedures are given for relating 13 C NMR chemical shifts in solids to the scales used for high resolution studies in the liquid phase. The notation and terminology used for describing chemical shift and shielding tensors in solids are reviewed in some detail, and recommendations are given for best practice. (author)

  2. The direct measurement of the heteronuclear chemical shifts relative to tetramethylsilane

    International Nuclear Information System (INIS)

    Moritz, A.G.

    1988-12-01

    The measurement of heteronuclear chemical shifts using absolute frequencies of the heteronucleus and the 1 H resonance of tetramethylsilane has been examined. This method avoids the problems associated with external standards and gives results which can be obtained quickly and with high precision. The method has a number of advantages in the accurate measurement of chemical shifts, as for example 31 P in chemical warfare agents and related chemicals and allows multinuclear data to be obtained without dynamic range or potential interference problems. 15 refs., 4 tabs

  3. Re-torsion of the ovaries

    DEFF Research Database (Denmark)

    Hyttel, Trine E W; Bak, Geske S; Larsen, Solveig B

    2015-01-01

    The increasing use of de-torsion of the ovaries may result in re-torsion. This review addresses risk of re-torsion and describes preventive strategies to avoid re-torsion in pre-menarcheal girls, and fertile and pregnant women. We clinically reviewed PubMed, Embase, Trip and Cochrane databases. T...

  4. NMR chemical shifts in amino acids: Effects of environments, electric field, and amine group rotation

    International Nuclear Information System (INIS)

    Yoon, Young-Gui; Pfrommer, Bernd G.; Louie, Steven G.; Canning, Andrew

    2002-01-01

    The authors present calculations of NMR chemical shifts in crystalline phases of some representative amino acids such as glycine, alanine, and alanyl-alanine. To get an insight on how different environments affect the chemical shifts, they study the transition from the crystalline phase to completely isolated molecules of glycine. In the crystalline limit, the shifts are dominated by intermolecular hydrogen-bonds. In the molecular limit, however, dipole electric field effects dominate the behavior of the chemical shifts. They show that it is necessary to average the chemical shifts in glycine over geometries. Tensor components are analyzed to get the angle dependent proton chemical shifts, which is a more refined characterization method

  5. Temperature dependence of 1H NMR chemical shifts and its influence on estimated metabolite concentrations.

    Science.gov (United States)

    Wermter, Felizitas C; Mitschke, Nico; Bock, Christian; Dreher, Wolfgang

    2017-12-01

    Temperature dependent chemical shifts of important brain metabolites measured by localised 1 H MRS were investigated to test how the use of incorrect prior knowledge on chemical shifts impairs the quantification of metabolite concentrations. Phantom measurements on solutions containing 11 metabolites were performed on a 7 T scanner between 1 and 43 °C. The temperature dependence of the chemical shift differences was fitted by a linear model. Spectra were simulated for different temperatures and analysed by the AQSES program (jMRUI 5.2) using model functions with chemical shift values for 37 °C. Large differences in the temperature dependence of the chemical shift differences were determined with a maximum slope of about ±7.5 × 10 -4  ppm/K. For 32-40 °C, only minor quantification errors resulted from using incorrect chemical shifts, with the exception of Cr and PCr. For 1-10 °C considerable quantification errors occurred if the temperature dependence of the chemical shifts was neglected. If 1 H MRS measurements are not performed at 37 °C, for which the published chemical shift values have been determined, the temperature dependence of chemical shifts should be considered to avoid systematic quantification errors, particularly for measurements on animal models at lower temperatures.

  6. Theoretical Study of the NMR Chemical Shift of Xe in Supercritical Condition

    DEFF Research Database (Denmark)

    Lacerda Junior, Evanildo Gomes; Sauer, Stephan P. A.; Mikkelsen, Kurt Valentin

    2018-01-01

    In this work we investigate the level of theory necessary for reproducing the non-linear variation of the 129Xe nuclear magnetic resonance (NMR) chemical shift with the density of Xe in supercritical conditions. In detail we study how the 129Xe chemical shift depends under these conditions...... on electron correlation, relativistic and many-body effects. The latter are included using a sequential-QM/MM methodology, in which a classical MD simulation is performed first and the chemical shift is then obtained as an average of quantum calculations of 250 MD snapshots conformations carried out for Xen...... this approach we obtain very good agreement with the experimental data, showing that the chemical shift of 129Xe in supercritical conditions is very well described by cluster calculations at the HF level, with small contributions from relativistic and electron correlation effects....

  7. 29Si NMR Chemical Shift Calculation for Silicate Species by Gaussian Software

    Science.gov (United States)

    Azizi, S. N.; Rostami, A. A.; Godarzian, A.

    2005-05-01

    Hartree-Fock self-consistent-field (HF-SCF) theory and the Gauge-including atomic orbital (GIAO) methods are used in the calculation of 29Si NMR chemical shifts for ABOUT 90 units of 19 compounds of various silicate species of precursors for zeolites. Calculations have been performed at geometries optimized at the AM1 semi-empirical method. The GIAO-HF-SCF calculations were carried out with using three different basis sets: 6-31G*, 6-31+G** and 6-311+G(2d,p). To demonstrate the quality of the calculations the calculated chemical shifts, δ, were compared with the corresponding experimental values for the compounds in study. The results, especially with 6-31+g** are in excellent agreement with experimental values. The calculated chemical shifts, in practical point of view, appear to be accurate enough to aid in experimental peak assignments. The difference between the experimental and calculated 29Si chemical shift values not only depends on the Qn units but also it seems that basis set effects and the level of theory is more important. For the series of molecules studied here, the standard deviations and mean absolute errors for 29Si chemical shifts relative to TMS determined using Hartree--Fock 6-31+G** basis is nearly in all cases smaller than the errors for shifts determined using HF/6-311+G(2d,p).

  8. Proton chemical shift tensors determined by 3D ultrafast MAS double-quantum NMR spectroscopy

    International Nuclear Information System (INIS)

    Zhang, Rongchun; Mroue, Kamal H.; Ramamoorthy, Ayyalusamy

    2015-01-01

    Proton NMR spectroscopy in the solid state has recently attracted much attention owing to the significant enhancement in spectral resolution afforded by the remarkable advances in ultrafast magic angle spinning (MAS) capabilities. In particular, proton chemical shift anisotropy (CSA) has become an important tool for obtaining specific insights into inter/intra-molecular hydrogen bonding. However, even at the highest currently feasible spinning frequencies (110–120 kHz), 1 H MAS NMR spectra of rigid solids still suffer from poor resolution and severe peak overlap caused by the strong 1 H– 1 H homonuclear dipolar couplings and narrow 1 H chemical shift (CS) ranges, which render it difficult to determine the CSA of specific proton sites in the standard CSA/single-quantum (SQ) chemical shift correlation experiment. Herein, we propose a three-dimensional (3D) 1 H double-quantum (DQ) chemical shift/CSA/SQ chemical shift correlation experiment to extract the CS tensors of proton sites whose signals are not well resolved along the single-quantum chemical shift dimension. As extracted from the 3D spectrum, the F1/F3 (DQ/SQ) projection provides valuable information about 1 H– 1 H proximities, which might also reveal the hydrogen-bonding connectivities. In addition, the F2/F3 (CSA/SQ) correlation spectrum, which is similar to the regular 2D CSA/SQ correlation experiment, yields chemical shift anisotropic line shapes at different isotropic chemical shifts. More importantly, since the F2/F1 (CSA/DQ) spectrum correlates the CSA with the DQ signal induced by two neighboring proton sites, the CSA spectrum sliced at a specific DQ chemical shift position contains the CSA information of two neighboring spins indicated by the DQ chemical shift. If these two spins have different CS tensors, both tensors can be extracted by numerical fitting. We believe that this robust and elegant single-channel proton-based 3D experiment provides useful atomistic-level structural and dynamical

  9. Electronic torsional sound in linear atomic chains: Chemical energy transport at 1000 km/s

    Energy Technology Data Exchange (ETDEWEB)

    Kurnosov, Arkady A.; Rubtsov, Igor V.; Maksymov, Andrii O.; Burin, Alexander L., E-mail: aburin@tulane.edu [Department of Chemistry, Tulane University, New Orleans, Louisiana 70118 (United States)

    2016-07-21

    We investigate entirely electronic torsional vibrational modes in linear cumulene chains. The carbon nuclei of a cumulene are positioned along the primary axis so that they can participate only in the transverse and longitudinal motions. However, the interatomic electronic clouds behave as a torsion spring with remarkable torsional stiffness. The collective dynamics of these clouds can be described in terms of electronic vibrational quanta, which we name torsitons. It is shown that the group velocity of the wavepacket of torsitons is much higher than the typical speed of sound, because of the small mass of participating electrons compared to the atomic mass. For the same reason, the maximum energy of the torsitons in cumulenes is as high as a few electronvolts, while the minimum possible energy is evaluated as a few hundred wavenumbers and this minimum is associated with asymmetry of zero point atomic vibrations. Theory predictions are consistent with the time-dependent density functional theory calculations. Molecular systems for experimental evaluation of the predictions are proposed.

  10. Electronic torsional sound in linear atomic chains: Chemical energy transport at 1000 km/s

    Science.gov (United States)

    Kurnosov, Arkady A.; Rubtsov, Igor V.; Maksymov, Andrii O.; Burin, Alexander L.

    2016-07-01

    We investigate entirely electronic torsional vibrational modes in linear cumulene chains. The carbon nuclei of a cumulene are positioned along the primary axis so that they can participate only in the transverse and longitudinal motions. However, the interatomic electronic clouds behave as a torsion spring with remarkable torsional stiffness. The collective dynamics of these clouds can be described in terms of electronic vibrational quanta, which we name torsitons. It is shown that the group velocity of the wavepacket of torsitons is much higher than the typical speed of sound, because of the small mass of participating electrons compared to the atomic mass. For the same reason, the maximum energy of the torsitons in cumulenes is as high as a few electronvolts, while the minimum possible energy is evaluated as a few hundred wavenumbers and this minimum is associated with asymmetry of zero point atomic vibrations. Theory predictions are consistent with the time-dependent density functional theory calculations. Molecular systems for experimental evaluation of the predictions are proposed.

  11. Dirac operators and Killing spinors with torsion; Dirac-Operatoren und Killing-Spinoren mit Torsion

    Energy Technology Data Exchange (ETDEWEB)

    Becker-Bender, Julia

    2012-12-17

    On a Riemannian spin manifold with parallel skew torsion, we use the twistor operator to obtain an eigenvalue estimate for the Dirac operator with torsion. We consider the equality case in dimensions four and six. In odd dimensions we describe Sasaki manifolds on which equality in the estimate is realized by Killing spinors with torsion. In dimension five we characterize all Killing spinors with torsion and obtain certain naturally reductive spaces as exceptional cases.

  12. Resolution of NMR chemical shift images into real and imaginary components

    International Nuclear Information System (INIS)

    Yamamoto, E.; Kohno, H.

    1986-01-01

    Fast chemical shift imaging of two-line materials is described using a modified spin-echo sequence. The method resolves the two chemical shift images into real and imaginary components representing the reconstructed image. The measuring time is reduced to half of that for the conventional method proposed by Dixon et al, and quantitative evaluation of the images becomes possible. Reference material with a single resonant line is used to eliminate the phase error caused by static field inhomogeneity and the inherent apparatus offset phase. Experiments are conducted using acetone and benzene with a medium-bore superconductive magnet operating at 0.5T. From these experiments, two chemical shift images are obtained. These images are then superimposed to produce a conventional density image. (author)

  13. Random coil chemical shifts in acidic 8 M urea: Implementation of random coil shift data in NMRView

    International Nuclear Information System (INIS)

    Schwarzinger, Stephan; Kroon, Gerard J.A.; Foss, Ted R.; Wright, Peter E.; Dyson, H. Jane

    2000-01-01

    Studies of proteins unfolded in acid or chemical denaturant can help in unraveling events during the earliest phases of protein folding. In order for meaningful comparisons to be made of residual structure in unfolded states, it is necessary to use random coil chemical shifts that are valid for the experimental system under study. We present a set of random coil chemical shifts obtained for model peptides under experimental conditions used in studies of denatured proteins. This new set, together with previously published data sets, has been incorporated into a software interface for NMRView, allowing selection of the random coil data set that fits the experimental conditions best

  14. Torsional oscillator studies of rotating 3He-A in a slab

    International Nuclear Information System (INIS)

    Walmsley, P.M.Paul M.; Cousins, D.J.Derek J.; Hall, H.E.Henry E.; Golov, A.I.Andrei I.

    2003-01-01

    Using a rotating cryostat we have manipulated l-textures of 3 He-A in a 0.26 mm-thick slab contained in a torsional oscillator. Application of a magnetic field or a counterflow due to rotation lead to a sudden distortion of a uniform texture. The uniformity of the initial texture can be characterized by the resulting shift in frequency and bandwidth of the torsional resonance. With a certain density of vortices induced by rotation a uniform texture can be stabilized even in presence of magnetic. The optimal speed of rotation to prepare a uniform texture while cooling through T c was found. The critical velocities for the flow-induced textural transition and vortex nucleation are determined

  15. Prediction of proton chemical shifts in RNA - Their use in structure refinement and validation

    International Nuclear Information System (INIS)

    Cromsigt, Jenny A.M.T.C.; Hilbers, Cees W.; Wijmenga, Sybren S.

    2001-01-01

    An analysis is presented of experimental versus calculated chemical shifts of the non-exchangeable protons for 28 RNA structures deposited in the Protein Data Bank, covering a wide range of structural building blocks. We have used existing models for ring-current and magnetic-anisotropy contributions to calculate the proton chemical shifts from the structures. Two different parameter sets were tried: (i) parameters derived by Ribas-Prado and Giessner-Prettre (GP set) [(1981) J. Mol. Struct.,76, 81-92.]; (ii) parameters derived by Case [(1995) J. Biomol. NMR, 6, 341-346]. Both sets lead to similar results. The detailed analysis was carried using the GP set. The root-mean-square-deviation between the predicted and observed chemical shifts of the complete database is 0.16 ppm with a Pearson correlation coefficient of 0.79. For protons in the usually well-defined A-helix environment these numbers are, 0.08 ppm and 0.96, respectively. As a result of this good correspondence, a reliable analysis could be made of the structural dependencies of the 1 H chemical shifts revealing their physical origin. For example, a down-field shift of either H2' or H3' or both indicates a high-syn/syn χ-angle. In an A-helix it is essentially the 5'-neighbor that affects the chemical shifts of H5, H6 and H8 protons. The H5, H6 and H8 resonances can therefore be assigned in an A-helix on the basis of their observed chemical shifts. In general, the chemical shifts were found to be quite sensitive to structural changes. We therefore propose that a comparison between calculated and observed 1 H chemical shifts is a good tool for validation and refinement of structures derived from NOEs and J-couplings

  16. Newton-Cartan gravity and torsion

    Science.gov (United States)

    Bergshoeff, Eric; Chatzistavrakidis, Athanasios; Romano, Luca; Rosseel, Jan

    2017-10-01

    We compare the gauging of the Bargmann algebra, for the case of arbitrary torsion, with the result that one obtains from a null-reduction of General Relativity. Whereas the two procedures lead to the same result for Newton-Cartan geometry with arbitrary torsion, the null-reduction of the Einstein equations necessarily leads to Newton-Cartan gravity with zero torsion. We show, for three space-time dimensions, how Newton-Cartan gravity with arbitrary torsion can be obtained by starting from a Schrödinger field theory with dynamical exponent z = 2 for a complex compensating scalar and next coupling this field theory to a z = 2 Schrödinger geometry with arbitrary torsion. The latter theory can be obtained from either a gauging of the Schrödinger algebra, for arbitrary torsion, or from a null-reduction of conformal gravity.

  17. A procedure to validate and correct the {sup 13}C chemical shift calibration of RNA datasets

    Energy Technology Data Exchange (ETDEWEB)

    Aeschbacher, Thomas; Schubert, Mario, E-mail: schubert@mol.biol.ethz.ch; Allain, Frederic H.-T., E-mail: allain@mol.biol.ethz.ch [ETH Zuerich, Institute for Molecular Biology and Biophysics (Switzerland)

    2012-02-15

    Chemical shifts reflect the structural environment of a certain nucleus and can be used to extract structural and dynamic information. Proper calibration is indispensable to extract such information from chemical shifts. Whereas a variety of procedures exist to verify the chemical shift calibration for proteins, no such procedure is available for RNAs to date. We present here a procedure to analyze and correct the calibration of {sup 13}C NMR data of RNAs. Our procedure uses five {sup 13}C chemical shifts as a reference, each of them found in a narrow shift range in most datasets deposited in the Biological Magnetic Resonance Bank. In 49 datasets we could evaluate the {sup 13}C calibration and detect errors or inconsistencies in RNA {sup 13}C chemical shifts based on these chemical shift reference values. More than half of the datasets (27 out of those 49) were found to be improperly referenced or contained inconsistencies. This large inconsistency rate possibly explains that no clear structure-{sup 13}C chemical shift relationship has emerged for RNA so far. We were able to recalibrate or correct 17 datasets resulting in 39 usable {sup 13}C datasets. 6 new datasets from our lab were used to verify our method increasing the database to 45 usable datasets. We can now search for structure-chemical shift relationships with this improved list of {sup 13}C chemical shift data. This is demonstrated by a clear relationship between ribose {sup 13}C shifts and the sugar pucker, which can be used to predict a C2 Prime - or C3 Prime -endo conformation of the ribose with high accuracy. The improved quality of the chemical shift data allows statistical analysis with the potential to facilitate assignment procedures, and the extraction of restraints for structure calculations of RNA.

  18. Protein backbone angle restraints from searching a database for chemical shift and sequence homology

    Energy Technology Data Exchange (ETDEWEB)

    Cornilescu, Gabriel; Delaglio, Frank; Bax, Ad [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States)

    1999-03-15

    Chemical shifts of backbone atoms in proteins are exquisitely sensitive to local conformation, and homologous proteins show quite similar patterns of secondary chemical shifts. The inverse of this relation is used to search a database for triplets of adjacent residues with secondary chemical shifts and sequence similarity which provide the best match to the query triplet of interest. The database contains 13C{alpha}, 13C{beta}, 13C', 1H{alpha} and 15N chemical shifts for 20 proteins for which a high resolution X-ray structure is available. The computer program TALOS was developed to search this database for strings of residues with chemical shift and residue type homology. The relative importance of the weighting factors attached to the secondary chemical shifts of the five types of resonances relative to that of sequence similarity was optimized empirically. TALOS yields the 10 triplets which have the closest similarity in secondary chemical shift and amino acid sequence to those of the query sequence. If the central residues in these 10 triplets exhibit similar {phi} and {psi} backbone angles, their averages can reliably be used as angular restraints for the protein whose structure is being studied. Tests carried out for proteins of known structure indicate that the root-mean-square difference (rmsd) between the output of TALOS and the X-ray derived backbone angles is about 15 deg. Approximately 3% of the predictions made by TALOS are found to be in error.

  19. Benchmarking quantum mechanical calculations with experimental NMR chemical shifts of 2-HADNT

    Science.gov (United States)

    Liu, Yuemin; Junk, Thomas; Liu, Yucheng; Tzeng, Nianfeng; Perkins, Richard

    2015-04-01

    In this study, both GIAO-DFT and GIAO-MP2 calculations of nuclear magnetic resonance (NMR) spectra were benchmarked with experimental chemical shifts. The experimental chemical shifts were determined experimentally for carbon-13 (C-13) of seven carbon atoms for the TNT degradation product 2-hydroxylamino-4,6-dinitrotoluene (2-HADNT). Quantum mechanics GIAO calculations were implemented using Becke-3-Lee-Yang-Parr (B3LYP) and other six hybrid DFT methods (Becke-1-Lee-Yang-Parr (B1LYP), Becke-half-and-half-Lee-Yang-Parr (BH and HLYP), Cohen-Handy-3-Lee-Yang-Parr (O3LYP), Coulomb-attenuating-B3LYP (CAM-B3LYP), modified-Perdew-Wang-91-Lee-Yang-Parr (mPW1LYP), and Xu-3-Lee-Yang-Parr (X3LYP)) which use the same correlation functional LYP. Calculation results showed that the GIAO-MP2 method gives the most accurate chemical shift values, and O3LYP method provides the best prediction of chemical shifts among the B3LYP and other five DFT methods. Three types of atomic partial charges, Mulliken (MK), electrostatic potential (ESP), and natural bond orbital (NBO), were also calculated using MP2/aug-cc-pVDZ method. A reasonable correlation was discovered between NBO partial charges and experimental chemical shifts of carbon-13 (C-13).

  20. Measurements of relative chemical shift tensor orientations in solid-state NMR: new slow magic angle spinning dipolar recoupling experiments.

    Science.gov (United States)

    Jurd, Andrew P S; Titman, Jeremy J

    2009-08-28

    Solid-state NMR experiments can be used to determine conformational parameters, such as interatomic distances and torsion angles. The latter can be obtained from measurements of the relative orientation of two chemical shift tensors, if the orientation of these with respect to the surrounding bonds is known. In this paper, a new rotor-synchronized magic angle spinning (MAS) dipolar correlation experiment is described which can be used in this way. Because the experiment requires slow MAS rates, a novel recoupling sequence, designed using symmetry principles, is incorporated into the mixing period. This recoupling sequence is based in turn on a new composite cyclic pulse referred to as COAST (for combined offset and anisotropy stabilization). The new COAST-C7(2)(1) sequence is shown to give good theoretical and experimental recoupling efficiency, even when the CSA far exceeds the MAS rate. In this regime, previous recoupling sequences, such as POST-C7(2)(1), exhibit poor recoupling performance. The effectiveness of the new method has been explored by a study of the dipeptide L-phenylalanyl-L-phenylalanine.

  1. Relation between chemical shift artifact and infiltration on MR imaging of renal cell carcinoma

    International Nuclear Information System (INIS)

    Yoshigoe, Fukuo; Makino, Hideki; Yanada, Syuichi; Ohishi, Yukihiko; Mashima, Yasuoki; Yamada, Hideo.

    1994-01-01

    Retrospective study on the relation between existence of the interruption and disturbance of chemical shift artifact and tumor infiltration at the periphery of the kidney on MR imaging was evaluated in 28 cases with renal cell carcinoma. Judgement was possible in 9 out of the 11 cases with pathological stage below pT2 and 14 cases out of 17 pT3 cases. Judgement was impracticable in 5 cases because the peripheral fat tissue of the kidney was too less to observe chemical shift artifact and the tumor was spreading at the side opposite to the chemical shift artifact. Chemical shift artifact on MRI in this study correlated well with renal tumor infiltration. (author)

  2. Database proton NMR chemical shifts for RNA signal assignment and validation

    Energy Technology Data Exchange (ETDEWEB)

    Barton, Shawn; Heng Xiao [University of Maryland, Baltimore County, Howard Hughes Medical Institute (United States); Johnson, Bruce A., E-mail: bruce@onemoonscientific.com [University of Maryland, Baltimore County, Department of Chemistry and Biochemistry (United States); Summers, Michael F., E-mail: summers@hhmi.umbc.edu [University of Maryland, Baltimore County, Howard Hughes Medical Institute (United States)

    2013-01-15

    The Biological Magnetic Resonance Data Bank contains NMR chemical shift depositions for 132 RNAs and RNA-containing complexes. We have analyzed the {sup 1}H NMR chemical shifts reported for non-exchangeable protons of residues that reside within A-form helical regions of these RNAs. The analysis focused on the central base pair within a stretch of three adjacent base pairs (BP triplets), and included both Watson-Crick (WC; G:C, A:U) and G:U wobble pairs. Chemical shift values were included for all 4{sup 3} possible WC-BP triplets, as well as 137 additional triplets that contain one or more G:U wobbles. Sequence-dependent chemical shift correlations were identified, including correlations involving terminating base pairs within the triplets and canonical and non-canonical structures adjacent to the BP triplets (i.e. bulges, loops, WC and non-WC BPs), despite the fact that the NMR data were obtained under different conditions of pH, buffer, ionic strength, and temperature. A computer program (RNAShifts) was developed that enables convenient comparison of RNA {sup 1}H NMR assignments with database predictions, which should facilitate future signal assignment/validation efforts and enable rapid identification of non-canonical RNA structures and RNA-ligand/protein interaction sites.

  3. /sup 1/H-NMR chemical shift imaging suitable for low field systems

    Energy Technology Data Exchange (ETDEWEB)

    Yamamoto, Etsuji; Onodera, Takashi; Shiono, Hidemi; Kohno, Hideki

    1986-12-01

    An echo-time encoding proton NMR chemical shift imaging proposed by Dixon is extended to be applicable to low filed systems. The method utilizes the small phase angle between magnetic vectors of water and lipid protons to decrease the signal decays with spin-spin relaxation. The inevitable phase error caused by the static field inhomogeneity is corrected by using phase images of phantom measured under the same conditions as the actual measurements. The experiments were carried out using CuSO/sub 4/ doped water and vegetable oil at 0.5 T. Two chemical shift images could be clearly resolved with only one scan when the field inhomogeneity was larger than the chemical shift difference.

  4. Variations of retinal nerve fiber layer thickness and ganglion cell-inner plexiform layer thickness according to the torsion direction of optic disc.

    Science.gov (United States)

    Lee, Kang Hoon; Kim, Chan Yun; Kim, Na Rae

    2014-02-20

    To examine the relationship between the optic disc torsion and peripapillary retinal nerve fiber layer (RNFL) thickness through a comparison with the macular ganglion cell inner plexiform layer complex (GCIPL) thickness measured by Cirrus optical coherence tomography (OCT). Ninety-four eyes of 94 subjects with optic disc torsion and 114 eyes of 114 subjects without optic disc torsion were enrolled prospectively. The participants underwent fundus photography and OCT imaging in peripapillary RNFL mode and macular GCIPL mode. The participants were divided into groups according to the presence or absence of optic disc torsion. The eyes with optic disc torsion were further divided into supranasal torsion and inferotemporal torsion groups according to the direction of optic disc torsion. The mean RNFL and GCIPL thicknesses for the quadrants and subsectors were compared. The superior and inferior peak locations of the RNFL were also measured according to the torsion direction. The temporal RNFL thickness was significantly thicker in inferotemporal torsion, whereas the GCIPL thickness at all segments was unaffected. The inferotemporal optic torsion had more temporally positioned superior peak locations of the RNFL than the nontorsion and supranasal-torted optic disc. Thickening of the temporal RNFL with a temporal shift in the superior peak within the eyes with inferotemporal optic disc torsion can lead to interpretation errors. The ganglion cell analysis algorithm can assist in differentiating eyes with optic disc torsion.

  5. Equilibrium simulations of proteins using molecular fragment replacement and NMR chemical shifts.

    Science.gov (United States)

    Boomsma, Wouter; Tian, Pengfei; Frellsen, Jes; Ferkinghoff-Borg, Jesper; Hamelryck, Thomas; Lindorff-Larsen, Kresten; Vendruscolo, Michele

    2014-09-23

    Methods of protein structure determination based on NMR chemical shifts are becoming increasingly common. The most widely used approaches adopt the molecular fragment replacement strategy, in which structural fragments are repeatedly reassembled into different complete conformations in molecular simulations. Although these approaches are effective in generating individual structures consistent with the chemical shift data, they do not enable the sampling of the conformational space of proteins with correct statistical weights. Here, we present a method of molecular fragment replacement that makes it possible to perform equilibrium simulations of proteins, and hence to determine their free energy landscapes. This strategy is based on the encoding of the chemical shift information in a probabilistic model in Markov chain Monte Carlo simulations. First, we demonstrate that with this approach it is possible to fold proteins to their native states starting from extended structures. Second, we show that the method satisfies the detailed balance condition and hence it can be used to carry out an equilibrium sampling from the Boltzmann distribution corresponding to the force field used in the simulations. Third, by comparing the results of simulations carried out with and without chemical shift restraints we describe quantitatively the effects that these restraints have on the free energy landscapes of proteins. Taken together, these results demonstrate that the molecular fragment replacement strategy can be used in combination with chemical shift information to characterize not only the native structures of proteins but also their conformational fluctuations.

  6. Intermittent Testicular Torsion

    African Journals Online (AJOL)

    2017-06-02

    Jun 2, 2017 ... had prior episodes of testicular pain, suggesting that they may have had intermittent torsion before .... None of the patients had antecedent history of sexual exposure, fever, or urinary tract infection .... torsion of the spermatic cord portends an increased risk of acute testicular infarction. J Urol 2008;180 4 ...

  7. Stability in quadratic torsion theories

    Energy Technology Data Exchange (ETDEWEB)

    Vasilev, Teodor Borislavov; Cembranos, Jose A.R.; Gigante Valcarcel, Jorge; Martin-Moruno, Prado [Universidad Complutense de Madrid, Departamento de Fisica Teorica I, Madrid (Spain)

    2017-11-15

    We revisit the definition and some of the characteristics of quadratic theories of gravity with torsion. We start from a Lagrangian density quadratic in the curvature and torsion tensors. By assuming that General Relativity should be recovered when the torsion vanishes and investigating the behaviour of the vector and pseudo-vector torsion fields in the weak-gravity regime, we present a set of necessary conditions for the stability of these theories. Moreover, we explicitly obtain the gravitational field equations using the Palatini variational principle with the metricity condition implemented via a Lagrange multiplier. (orig.)

  8. Stability in quadratic torsion theories

    International Nuclear Information System (INIS)

    Vasilev, Teodor Borislavov; Cembranos, Jose A.R.; Gigante Valcarcel, Jorge; Martin-Moruno, Prado

    2017-01-01

    We revisit the definition and some of the characteristics of quadratic theories of gravity with torsion. We start from a Lagrangian density quadratic in the curvature and torsion tensors. By assuming that General Relativity should be recovered when the torsion vanishes and investigating the behaviour of the vector and pseudo-vector torsion fields in the weak-gravity regime, we present a set of necessary conditions for the stability of these theories. Moreover, we explicitly obtain the gravitational field equations using the Palatini variational principle with the metricity condition implemented via a Lagrange multiplier. (orig.)

  9. Using torsion to manipulate spin currents

    Science.gov (United States)

    Fumeron, Sébastien; Berche, Bertrand; Medina, Ernesto; Santos, Fernando A. N.; Moraes, Fernando

    2017-02-01

    We address the problem of quantum particles moving on a manifold characterised by the presence of torsion along a preferential axis. In fact, such a torsion may be taylored by the presence of a single screw dislocation, whose Burgers vector measures the torsion amplitude. The problem, first treated in the relativistic limit describing fermions that couple minimally to torsion, is then analysed in the Pauli limit. We show that torsion induces a geometric potential and also that it couples generically to the phase of the wave function, giving rise to the possibility of using torsion to manipulate spin currents in the case of spinor wave functions. These results emerge as an alternative strategy for using screw dislocations in the design of spintronic-based devices.

  10. Oophoropexy for Recurrent Ovarian Torsion

    Directory of Open Access Journals (Sweden)

    Jennifer Hartley

    2018-01-01

    Full Text Available A 31-year-old nulliparous patient presents with a three-day history of right sided colicky abdominal pain and associated nausea. This patient has previously presented twice with right sided ovarian torsion with the background of polycystic ovaries in the last two consecutive years. Blood tests were normal. Due to previous history, there was a high index of clinical suspicion that this may be a further torsion. Therefore, the patient was taken to theatre for a diagnostic laparoscopy and a further right sided ovarian torsion was noted. At this time, oophoropexy was performed to the uterosacral ligament to prevent further torsion in order to preserve the patients’ fertility. In this article, we detail this case and also provide a discussion of ovarian torsion including risk factors, presentation, and current thoughts on management.

  11. Torsion in superstrings

    International Nuclear Information System (INIS)

    Bars, I.; Nemeschansky, D.; Yankielowicz, S.

    1986-01-01

    In this paper the authors discuss string theories on a background manifold with torsion. In the first part, candidate vacuum configurations for ten-dimensional superstrings are discussed. The authors compactify these on M/sub 4/xK, where M/sub 4/ is four-dimensional and K some compact six-dimensional manifold. In particular they are interested in investigating the existence of solutions with non-zero torsion on K. The compactification problem is approached both from the effective field theory point of view and directly using string considerations. The second part of the talk is devoted to the construction of string theories in curved space with torsion. The authors discuss both the Neveu-Schwarz-Ramond type string and the Green-Schwarz type string. Particular emphasis is put on the resulting constraints on space-time supersymmetry in the Green-Schwarz approach. This study uses two-dimensional non-linear sigma models to describe the propagation of strings in background geometries with torsion. The background field can be understood as arising from condensation of infinite number of strings

  12. Protein Structure Validation and Refinement Using Chemical Shifts Derived from Quantum Mechanics

    DEFF Research Database (Denmark)

    Bratholm, Lars Andersen

    to within 3 A. Furthermore, a fast quantum mechanics based chemical shift predictor was developed together with methodology for using chemical shifts in structure simulations. The developed predictor was used for renement of several protein structures and for reducing the computational cost of quantum...... mechanics / molecular mechanics (QM/MM) computations of chemical shieldings. Several improvements to the predictor is ongoing, where among other things, kernel based machine learning techniques have successfully been used to improve the quantum mechanical level of theory used in the predictions....

  13. Improving 3D structure prediction from chemical shift data

    Energy Technology Data Exchange (ETDEWEB)

    Schot, Gijs van der [Utrecht University, Computational Structural Biology, Bijvoet Center for Biomolecular Research, Faculty of Science-Chemistry (Netherlands); Zhang, Zaiyong [Technische Universitaet Muenchen, Biomolecular NMR and Munich Center for Integrated Protein Science, Department Chemie (Germany); Vernon, Robert [University of Washington, Department of Biochemistry (United States); Shen, Yang [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States); Vranken, Wim F. [VIB, Department of Structural Biology (Belgium); Baker, David [University of Washington, Department of Biochemistry (United States); Bonvin, Alexandre M. J. J., E-mail: a.m.j.j.bonvin@uu.nl [Utrecht University, Computational Structural Biology, Bijvoet Center for Biomolecular Research, Faculty of Science-Chemistry (Netherlands); Lange, Oliver F., E-mail: oliver.lange@tum.de [Technische Universitaet Muenchen, Biomolecular NMR and Munich Center for Integrated Protein Science, Department Chemie (Germany)

    2013-09-15

    We report advances in the calculation of protein structures from chemical shift nuclear magnetic resonance data alone. Our previously developed method, CS-Rosetta, assembles structures from a library of short protein fragments picked from a large library of protein structures using chemical shifts and sequence information. Here we demonstrate that combination of a new and improved fragment picker and the iterative sampling algorithm RASREC yield significant improvements in convergence and accuracy. Moreover, we introduce improved criteria for assessing the accuracy of the models produced by the method. The method was tested on 39 proteins in the 50-100 residue size range and yields reliable structures in 70 % of the cases. All structures that passed the reliability filter were accurate (<2 A RMSD from the reference)

  14. Isolated penile torsion in newborns.

    Science.gov (United States)

    Eroglu, Egemen; Gundogdu, Gokhan

    2015-01-01

    We reported on the incidence of isolated penile torsion among our healthy children and our approach to this anomaly. Between 2011 and 2014, newborn babies with penile torsion were classified according to the angle of torsion. Surgical correction (penile degloving and reattachment for moderate cases and dorsal dartos flap technique in case of resistance) after 6 months was advised to the babies with rotations more than 45°. Among 1000 newborn babies, 200 isolated penile torsions were found, and among these, 43 had torsions more than 45°, and 4 of these had angles greater than 90°. The mean angle of the rotations was found 30.45° (median: 20°). In total, 8 children with 60° torsions were previously circumcised. Surgery was performed on 19 patients, with a mean patient age of 12 ± 2 months. Of these 19, 13 babies were corrected with degloving and reattachment. This technique was not enough on the remaining 6 patients; therefore, derotational dorsal dartos flap was added to correct the torsion. After a mean of 15.6 ± 9.8 months, residual penile rotation, less than 15°, was found only in 2 children. The incidence of isolated penile torsion is 20% in newborns. However, rotation more than 45° angles are seen in 4.3% of male babies. Correction is not necessary in mild degrees, and penile degloving with reattachment is enough in most cases. If the initial correction is insufficient, dorsal dartos flap rotation is easy and effective. Prior circumcision neither disturbs the operative procedure nor affects the outcomes.

  15. Development of a simple computerized torsion test to quantify subjective ocular torsion.

    Science.gov (United States)

    Kim, Y D; Yang, H K; Hwang, J-M

    2017-11-01

    PurposeThe double Maddox-rod test (DMRT) and Lancaster red-green test (LRGT) are the most widely used tests worldwide to assess subjective ocular torsion. However, these tests require equipment and the quantified results of ocular torsion are only provided in rough values. Here we developed a novel computerized torsion test (CTT) for individual assessment of subjective ocular torsion and validated the reliability and accuracy of the test compared with those of the DMRT and LRGT.MethodsA total of 30 patients with cyclovertical strabismus and 30 controls were recruited. The CTT was designed using Microsoft Office PowerPoint. Subjects wore red-green filter spectacles and viewed gradually tilted red and cyan lines on an LCD monitor and pressed the keyboard to go through the slides, until both lines seemed parallel. All subjects underwent the CTT, DMRT, and LRGT. Intraclass correlation coefficients and Bland-Altman plots were analyzed to assess the acceptability of the CTT compared with that of the DMRT.ResultsBoth the DMRT and CTT showed no significant test-retest differences in the strabismus and control groups. The DMRT and CTT results demonstrated an acceptable agreement. The reliability of the CTT was better than that of the DMRT. The LRGT showed low sensitivity for the detection of ocular torsion compared with the DMRT (40.0%) and CTT (39.1%).ConclusionOur results suggest that the assessment of subjective ocular torsion using the CTT based on PowerPoint software is simple, reproducible, and accurate and can be applied in clinical practice.

  16. Chemical Mass Shifts in a Digital Linear Ion Trap as Analytical Identity of o-, m-, and p-Xylene

    Science.gov (United States)

    Sun, Lulu; Xue, Bing; Huang, Zhengxu; Cheng, Ping; Ma, Li; Ding, Li; Zhou, Zhen

    2018-04-01

    Chemical mass shifts between isomeric ions of o-, m-, and p-xylene were measured using a digital linear ion trap, and the directions and values of the shifts were found to be correlated to the collision cross sections of the isomers. Both forward and reverse scans were used and the chemical shifts for each pair of isomers in scans of opposite directions were in opposite signs. Using different voltage settings (namely the voltage dividing ratio-VDR) of the ion trap allows adding high order field components in the quadrupole field and results in larger chemical mass shifts. The differential chemical mass shift which combined the shifts from forward and reverse scans doubled the amount of chemical shift, e.g., 0.077 Th between o- and p-xylene, enough for identification of the type of isomer without using an additional ion mobility spectrometer. The feature of equal and opposite chemical mass shifts also allowed to null out the chemical mass shift by calculating the mean m/z value between the two opposite scans and remove or reduce the mass error caused by chemical mass shift. [Figure not available: see fulltext.

  17. Chemical Mass Shifts in a Digital Linear Ion Trap as Analytical Identity of o-, m-, and p-Xylene.

    Science.gov (United States)

    Sun, Lulu; Xue, Bing; Huang, Zhengxu; Cheng, Ping; Ma, Li; Ding, Li; Zhou, Zhen

    2018-07-01

    Chemical mass shifts between isomeric ions of o-, m-, and p-xylene were measured using a digital linear ion trap, and the directions and values of the shifts were found to be correlated to the collision cross sections of the isomers. Both forward and reverse scans were used and the chemical shifts for each pair of isomers in scans of opposite directions were in opposite signs. Using different voltage settings (namely the voltage dividing ratio-VDR) of the ion trap allows adding high order field components in the quadrupole field and results in larger chemical mass shifts. The differential chemical mass shift which combined the shifts from forward and reverse scans doubled the amount of chemical shift, e.g., 0.077 Th between o- and p-xylene, enough for identification of the type of isomer without using an additional ion mobility spectrometer. The feature of equal and opposite chemical mass shifts also allowed to null out the chemical mass shift by calculating the mean m/z value between the two opposite scans and remove or reduce the mass error caused by chemical mass shift. Graphical Abstract ᅟ.

  18. Torsional Tribological Behavior and Torsional Friction Model of Polytetrafluoroethylene against 1045 Steel

    Science.gov (United States)

    Wang, Shibo; Niu, Chengchao

    2016-01-01

    In this work, the plane-on-plane torsional fretting tribological behavior of polytetrafluoroethylene (PTFE) was studied. A model of a rigid, flat-ended punch acting on an elastic half-space was built according to the experimental conditions. The results indicate that the shape of T–θ curves was influenced by both the torsional angle and the normal load. The torsion friction torque and wear rate of PTFE exponentially decreased when the torsion angle rose. The torsional torque increased from 0.025 N·m under a normal load of 43 N to 0.082 N·m under a normal load of 123 N. With sequentially increasing normal load, the value of torque was maintained. With rising normal load, the wear mass loss of PTFE disks was increased and the wear rate was decreased. Good agreement was found with the calculated torque according to the model and the experimental torque except for that under a normal load of 163 N. The difference under a normal load of 163 N was caused by the coefficient of friction. Usually the coefficient of friction of a polymer decreases with increasing normal load, whereas a constant coefficient of friction was applied in the model. PMID:26799324

  19. Effects of Protein-pheromone Complexation on Correlated Chemical Shift Modulations

    International Nuclear Information System (INIS)

    Perazzolo, Chiara; Wist, Julien; Loth, Karine; Poggi, Luisa; Homans, Steve; Bodenhausen, Geoffrey

    2005-01-01

    Major urinary protein (MUP) is a pheromone-carrying protein of the lipocalin family. Previous studies by isothermal titration calorimetry (ITC) show that the affinity of MUP for the pheromone 2-methoxy-3-isobutylpyrazine (IBMP) is mainly driven by enthalpy, with a small unfavourable entropic contribution. Entropic terms can be attributed in part to changes in internal motions of the protein upon binding. Slow internal motions can lead to correlated or anti-correlated modulations of the isotropic chemical shifts of carbonyl C' and amide N nuclei. Correlated chemical shift modulations (CSM/CSM) in MUP have been determined by measuring differences of the transverse relaxation rates of zero- and double-quantum coherences ZQC{C'N} and DQC{C'N}, and by accounting for the effects of correlated fluctuations of dipole-dipole couplings (DD/DD) and chemical shift anisotropies (CSA/CSA). The latter can be predicted from tensor parameters of C' and N nuclei that have been determined in earlier work. The effects of complexation on slow time-scale protein dynamics can be determined by comparing the temperature dependence of the relaxation rates of APO-MUP (i.e., without ligand) and HOLO-MUP (i.e., with IBMP as a ligand)

  20. Stereospecific assignment of the asparagine and glutamine sidechain amide protons in proteins from chemical shift analysis

    Energy Technology Data Exchange (ETDEWEB)

    Harsch, Tobias; Schneider, Philipp; Kieninger, Bärbel; Donaubauer, Harald; Kalbitzer, Hans Robert, E-mail: hans-robert.kalbitzer@biologie.uni-regensburg.de [University of Regensburg, Institute of Biophysics and Physical Biochemistry and Centre of Magnetic Resonance in Chemistry and Biomedicine (Germany)

    2017-02-15

    Side chain amide protons of asparagine and glutamine residues in random-coil peptides are characterized by large chemical shift differences and can be stereospecifically assigned on the basis of their chemical shift values only. The bimodal chemical shift distributions stored in the biological magnetic resonance data bank (BMRB) do not allow such an assignment. However, an analysis of the BMRB shows, that a substantial part of all stored stereospecific assignments is not correct. We show here that in most cases stereospecific assignment can also be done for folded proteins using an unbiased artificial chemical shift data base (UACSB). For a separation of the chemical shifts of the two amide resonance lines with differences ≥0.40 ppm for asparagine and differences ≥0.42 ppm for glutamine, the downfield shifted resonance lines can be assigned to H{sup δ21} and H{sup ε21}, respectively, at a confidence level >95%. A classifier derived from UASCB can also be used to correct the BMRB data. The program tool AssignmentChecker implemented in AUREMOL calculates the Bayesian probability for a given stereospecific assignment and automatically corrects the assignments for a given list of chemical shifts.

  1. Deuterium isotope effects on 13C chemical shifts of 10-Hydroxybenzo[h]quinolines

    DEFF Research Database (Denmark)

    Hansen, Poul Erik; Kamounah, Fadhil S.; Gryko, Daniel T.

    2013-01-01

    Deuterium isotope effects on 13C-NMR chemical shifts are investigated in a series of 10-hydroxybenzo[h]quinolines (HBQ’s) The OH proton is deuteriated. The isotope effects on 13C chemical shifts in these hydrogen bonded systems are rather unusual. The formal four-bond effects are found to be nega...

  2. TORSION OF THE VERMIFORM APPENDIX: A CASE REPORT

    Directory of Open Access Journals (Sweden)

    Dr. Imtiaz Wani

    2009-07-01

    Full Text Available Torsion of the vermiform appendix is a rare condition with few cases reported in the literature. Various factors predispose to torsion. Various factors predispose to torsion. We report a case of primary torsion of the vermiform appendix. The clinical presentation was indistinguishable from acute appendicitis and the diagnosis was made at operation. Appendix was preileal in position and the direction of torsion was anticlockwise. There was intrinsic torsion with no obvious factor for torsion identified. Appendectomy was performed.

  3. Solvent Effects on Oxygen-17 Chemical Shifts in Amides. Quantitative Linear Solvation Shift Relationships

    Science.gov (United States)

    Díez, Ernesto; Fabián, Jesús San; Gerothanassis, Ioannis P.; Esteban, Angel L.; Abboud, José-Luis M.; Contreras, Ruben H.; de Kowalewski, Dora G.

    1997-01-01

    A multiple-linear-regression analysis (MLRA) has been carried out using the Kamlet-Abboud-Taft (KAT) solvatochromic parameters in order to elucidate and quantify the solvent effects on the17O chemical shifts ofN-methylformamide (NMF),N,N-dimethylformamide (DMF),N-methylacetamide (NMA), andN,N-dimethylacetamide (DMA). The chemical shifts of the four molecules show the same dependence (in ppm) on the solvent polarity-polarizability, i.e., -22π*. The influence of the solvent hydrogen-bond-donor (HBD) acidities is slightly larger for the acetamides NMA and DMA, i.e., -48α, than for the formamides NMF and DMF, i.e., -42α. The influence of the solvent hydrogen-bond-acceptor (HBA) basicities is negligible for the nonprotic molecules DMF and DMA but significant for the protic molecules NMF and NMA, i.e., -9β. The effect of substituting the N-H hydrogen by a methyl group amounts to -5.9 ppm in NMF and 5.4 ppm in NMA. The effect of substituting the O=C-H hydrogen amounts to 5.5 ppm in NMF and 16.8 ppm in DMF. The model of specific hydration sites of amides by I. P. Gerothanassis and C. Vakka [J. Org. Chem.59,2341 (1994)] is settled in a more quantitative basis and the model by M. I. Burgar, T. E. St. Amour, and D. Fiat [J. Phys. Chem.85,502 (1981)] is critically evaluated.17O hydration shifts have been calculated for formamide (FOR) by the ab initio LORG method at the 6-31G* level. For a formamide surrounded by the four in-plane molecules of water in the first hydration shell, the calculated17O shift change due to the four hydrogen bonds, -83.2 ppm, is smaller than the empirical hydration shift, -100 ppm. The17O shift change from each out-of-plane water molecule hydrogen-bonded to the amide oxygen is -18.0 ppm. These LORG results support the conclusion that no more than four water molecules are hydrogen-bonded to the amide oxygen in formamide.

  4. Torsion testing of bed joints

    DEFF Research Database (Denmark)

    Hansen, Klavs Feilberg; Pedersen, Carsten Mørk

    2008-01-01

    This paper describes a simple test method for determining the torsion strength of a single bed joint between two bricks and presents results from testing using this test method. The setup for the torsion test is well defined, require minimal preparation of the test specimen and the test can...... be carried out directly in a normal testing machine. The torsion strength is believed to be the most important parameter in out-of-plane resistance of masonry walls subjected to bending about an axis perpendicular to the bed joints. The paper also contains a few test results from bending of small walls about...... an axis perpendicular to the bed joints, which indicate the close connection between these results and results from torsion tests. These characteristics make the torsion strength well suited to act as substitute parameter for the bending strength of masonry about an axis perpendicular to the bed joints....

  5. Identify Beta-Hairpin Motifs with Quadratic Discriminant Algorithm Based on the Chemical Shifts.

    Directory of Open Access Journals (Sweden)

    Feng YongE

    Full Text Available Successful prediction of the beta-hairpin motif will be helpful for understanding the of the fold recognition. Some algorithms have been proposed for the prediction of beta-hairpin motifs. However, the parameters used by these methods were primarily based on the amino acid sequences. Here, we proposed a novel model for predicting beta-hairpin structure based on the chemical shift. Firstly, we analyzed the statistical distribution of chemical shifts of six nuclei in not beta-hairpin and beta-hairpin motifs. Secondly, we used these chemical shifts as features combined with three algorithms to predict beta-hairpin structure. Finally, we achieved the best prediction, namely sensitivity of 92%, the specificity of 94% with 0.85 of Mathew's correlation coefficient using quadratic discriminant analysis algorithm, which is clearly superior to the same method for the prediction of beta-hairpin structure from 20 amino acid compositions in the three-fold cross-validation. Our finding showed that the chemical shift is an effective parameter for beta-hairpin prediction, suggesting the quadratic discriminant analysis is a powerful algorithm for the prediction of beta-hairpin.

  6. Identification of helix capping and {beta}-turn motifs from NMR chemical shifts

    Energy Technology Data Exchange (ETDEWEB)

    Shen Yang; Bax, Ad, E-mail: bax@nih.gov [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States)

    2012-03-15

    We present an empirical method for identification of distinct structural motifs in proteins on the basis of experimentally determined backbone and {sup 13}C{sup {beta}} chemical shifts. Elements identified include the N-terminal and C-terminal helix capping motifs and five types of {beta}-turns: I, II, I Prime , II Prime and VIII. Using a database of proteins of known structure, the NMR chemical shifts, together with the PDB-extracted amino acid preference of the helix capping and {beta}-turn motifs are used as input data for training an artificial neural network algorithm, which outputs the statistical probability of finding each motif at any given position in the protein. The trained neural networks, contained in the MICS (motif identification from chemical shifts) program, also provide a confidence level for each of their predictions, and values ranging from ca 0.7-0.9 for the Matthews correlation coefficient of its predictions far exceed those attainable by sequence analysis. MICS is anticipated to be useful both in the conventional NMR structure determination process and for enhancing on-going efforts to determine protein structures solely on the basis of chemical shift information, where it can aid in identifying protein database fragments suitable for use in building such structures.

  7. Identification of helix capping and β-turn motifs from NMR chemical shifts

    International Nuclear Information System (INIS)

    Shen Yang; Bax, Ad

    2012-01-01

    We present an empirical method for identification of distinct structural motifs in proteins on the basis of experimentally determined backbone and 13 C β chemical shifts. Elements identified include the N-terminal and C-terminal helix capping motifs and five types of β-turns: I, II, I′, II′ and VIII. Using a database of proteins of known structure, the NMR chemical shifts, together with the PDB-extracted amino acid preference of the helix capping and β-turn motifs are used as input data for training an artificial neural network algorithm, which outputs the statistical probability of finding each motif at any given position in the protein. The trained neural networks, contained in the MICS (motif identification from chemical shifts) program, also provide a confidence level for each of their predictions, and values ranging from ca 0.7–0.9 for the Matthews correlation coefficient of its predictions far exceed those attainable by sequence analysis. MICS is anticipated to be useful both in the conventional NMR structure determination process and for enhancing on-going efforts to determine protein structures solely on the basis of chemical shift information, where it can aid in identifying protein database fragments suitable for use in building such structures.

  8. Chemical shift MRI can aid in the diagnosis of indeterminate skeletal lesions of the spine

    Energy Technology Data Exchange (ETDEWEB)

    Douis, H. [University Hospital Birmingham, Department of Radiology, Birmingham (United Kingdom); Royal Orthopaedic Hospital, Department of Radiology, Birmingham (United Kingdom); Davies, A.M. [Royal Orthopaedic Hospital, Department of Radiology, Birmingham (United Kingdom); Jeys, L. [Royal Orthopaedic Hospital, Department of Orthopaedic Oncology, Birmingham (United Kingdom); Sian, P. [Royal Orthopaedic Hospital, Department of Spinal Surgery and Spinal Oncology, Birmingham (United Kingdom)

    2016-04-15

    To evaluate the role of chemical shift MRI in the characterisation of indeterminate skeletal lesions of the spine as benign or malignant. Fifty-five patients (mean age 54.7 years) with 57 indeterminate skeletal lesions of the spine were included in this retrospective study. In addition to conventional MRI at 3 T which included at least sagittal T1WI and T2WI/STIR sequences, patients underwent chemical shift MRI. A cut-off value with a signal drop-out of 20 % was used to differentiate benign lesions from malignant lesions (signal drop-out <20 % being malignant). There were 45 benign lesions and 12 malignant lesions. Chemical shift imaging correctly diagnosed 33 of 45 lesions as benign and 11 of 12 lesions as malignant. In contrast, there were 12 false positive cases and 1 false negative case based on chemical shift MRI. This yielded a sensitivity of 91.7 %, a specificity of 73.3 %, a negative predictive value of 97.1 %, a positive predictive value of 47.8 % and a diagnostic accuracy of 82.5 %. Chemical shift MRI can aid in the characterisation of indeterminate skeletal lesions of the spine in view of its high sensitivity in diagnosing malignant lesions. Chemical shift MRI can potentially avoid biopsy in a considerable percentage of patients with benign skeletal lesions of the spine. (orig.)

  9. The odd side of torsion geometry

    DEFF Research Database (Denmark)

    Conti, Diego; Madsen, Thomas Bruun

    2014-01-01

    We introduce and study a notion of `Sasaki with torsion structure' (ST) as an odd-dimensional analogue of Kähler with torsion geometry (KT). These are normal almost contact metric manifolds that admit a unique compatible connection with 3-form torsion. Any odd-dimensional compact Lie group is sho...

  10. Sequence correction of random coil chemical shifts: correlation between neighbor correction factors and changes in the Ramachandran distribution

    DEFF Research Database (Denmark)

    Kjærgaard, Magnus; Poulsen, Flemming Martin

    2011-01-01

    Random coil chemical shifts are necessary for secondary chemical shift analysis, which is the main NMR method for identification of secondary structure in proteins. One of the largest challenges in the determination of random coil chemical shifts is accounting for the effect of neighboring residues....... The contributions from the neighboring residues are typically removed by using neighbor correction factors determined based on each residue's effect on glycine chemical shifts. Due to its unusual conformational freedom, glycine may be particularly unrepresentative for the remaining residue types. In this study, we...... in the conformational ensemble are an important source of neighbor effects in disordered proteins. Glutamine derived random coil chemical shifts and correction factors modestly improve our ability to predict (13)C chemical shifts of intrinsically disordered proteins compared to existing datasets, and may thus improve...

  11. Effects of Protein-pheromone Complexation on Correlated Chemical Shift Modulations

    Energy Technology Data Exchange (ETDEWEB)

    Perazzolo, Chiara; Wist, Julien [Ecole Polytechnique Federale de Lausanne, Institut des Sciences et Ingenierie Chimiques (Switzerland); Loth, Karine; Poggi, Luisa [Ecole Normale Superieure, Departement de chimie, associe au CNRS (France); Homans, Steve [University of Leeds, School of Biochemistry and Microbiology (United Kingdom); Bodenhausen, Geoffrey [Ecole Polytechnique Federale de Lausanne, Institut des Sciences et Ingenierie Chimiques (Switzerland)], E-mail: Geoffrey.Bodenhausen@ens.fr

    2005-12-15

    Major urinary protein (MUP) is a pheromone-carrying protein of the lipocalin family. Previous studies by isothermal titration calorimetry (ITC) show that the affinity of MUP for the pheromone 2-methoxy-3-isobutylpyrazine (IBMP) is mainly driven by enthalpy, with a small unfavourable entropic contribution. Entropic terms can be attributed in part to changes in internal motions of the protein upon binding. Slow internal motions can lead to correlated or anti-correlated modulations of the isotropic chemical shifts of carbonyl C' and amide N nuclei. Correlated chemical shift modulations (CSM/CSM) in MUP have been determined by measuring differences of the transverse relaxation rates of zero- and double-quantum coherences ZQC{l_brace}C'N{r_brace} and DQC{l_brace}C'N{r_brace}, and by accounting for the effects of correlated fluctuations of dipole-dipole couplings (DD/DD) and chemical shift anisotropies (CSA/CSA). The latter can be predicted from tensor parameters of C' and N nuclei that have been determined in earlier work. The effects of complexation on slow time-scale protein dynamics can be determined by comparing the temperature dependence of the relaxation rates of APO-MUP (i.e., without ligand) and HOLO-MUP (i.e., with IBMP as a ligand)

  12. Conformationally selective multidimensional chemical shift ranges in proteins from a PACSY database purged using intrinsic quality criteria

    International Nuclear Information System (INIS)

    Fritzsching, Keith J.; Hong, Mei; Schmidt-Rohr, Klaus

    2016-01-01

    We have determined refined multidimensional chemical shift ranges for intra-residue correlations ( 13 C– 13 C, 15 N– 13 C, etc.) in proteins, which can be used to gain type-assignment and/or secondary-structure information from experimental NMR spectra. The chemical-shift ranges are the result of a statistical analysis of the PACSY database of >3000 proteins with 3D structures (1,200,207 13 C chemical shifts and >3 million chemical shifts in total); these data were originally derived from the Biological Magnetic Resonance Data Bank. Using relatively simple non-parametric statistics to find peak maxima in the distributions of helix, sheet, coil and turn chemical shifts, and without the use of limited “hand-picked” data sets, we show that ∼94 % of the 13 C NMR data and almost all 15 N data are quite accurately referenced and assigned, with smaller standard deviations (0.2 and 0.8 ppm, respectively) than recognized previously. On the other hand, approximately 6 % of the 13 C chemical shift data in the PACSY database are shown to be clearly misreferenced, mostly by ca. −2.4 ppm. The removal of the misreferenced data and other outliers by this purging by intrinsic quality criteria (PIQC) allows for reliable identification of secondary maxima in the two-dimensional chemical-shift distributions already pre-separated by secondary structure. We demonstrate that some of these correspond to specific regions in the Ramachandran plot, including left-handed helix dihedral angles, reflect unusual hydrogen bonding, or are due to the influence of a following proline residue. With appropriate smoothing, significantly more tightly defined chemical shift ranges are obtained for each amino acid type in the different secondary structures. These chemical shift ranges, which may be defined at any statistical threshold, can be used for amino-acid type assignment and secondary-structure analysis of chemical shifts from intra-residue cross peaks by inspection or by using a

  13. Conformationally selective multidimensional chemical shift ranges in proteins from a PACSY database purged using intrinsic quality criteria

    Energy Technology Data Exchange (ETDEWEB)

    Fritzsching, Keith J., E-mail: kfritzsc@brandeis.edu [Brandeis University, Department of Chemistry (United States); Hong, Mei [Massachusetts Institute of Technology, Department of Chemistry (United States); Schmidt-Rohr, Klaus, E-mail: srohr@brandeis.edu [Brandeis University, Department of Chemistry (United States)

    2016-02-15

    We have determined refined multidimensional chemical shift ranges for intra-residue correlations ({sup 13}C–{sup 13}C, {sup 15}N–{sup 13}C, etc.) in proteins, which can be used to gain type-assignment and/or secondary-structure information from experimental NMR spectra. The chemical-shift ranges are the result of a statistical analysis of the PACSY database of >3000 proteins with 3D structures (1,200,207 {sup 13}C chemical shifts and >3 million chemical shifts in total); these data were originally derived from the Biological Magnetic Resonance Data Bank. Using relatively simple non-parametric statistics to find peak maxima in the distributions of helix, sheet, coil and turn chemical shifts, and without the use of limited “hand-picked” data sets, we show that ∼94 % of the {sup 13}C NMR data and almost all {sup 15}N data are quite accurately referenced and assigned, with smaller standard deviations (0.2 and 0.8 ppm, respectively) than recognized previously. On the other hand, approximately 6 % of the {sup 13}C chemical shift data in the PACSY database are shown to be clearly misreferenced, mostly by ca. −2.4 ppm. The removal of the misreferenced data and other outliers by this purging by intrinsic quality criteria (PIQC) allows for reliable identification of secondary maxima in the two-dimensional chemical-shift distributions already pre-separated by secondary structure. We demonstrate that some of these correspond to specific regions in the Ramachandran plot, including left-handed helix dihedral angles, reflect unusual hydrogen bonding, or are due to the influence of a following proline residue. With appropriate smoothing, significantly more tightly defined chemical shift ranges are obtained for each amino acid type in the different secondary structures. These chemical shift ranges, which may be defined at any statistical threshold, can be used for amino-acid type assignment and secondary-structure analysis of chemical shifts from intra

  14. Induced quantum torsion

    International Nuclear Information System (INIS)

    Denardo, G.; Spallucci, E.

    1985-07-01

    We study pregeometry in the framework of a Poincare gauge field theory. The Riemann-Cartan space-time is shown to be an ''effective geometry'' for this model in the low energy limit. By using Heat Kernel techniques we find the induced action for curvature and torsion. We obtain in this way the usual Einstein-Hilbert action plus an axial Maxwell term describing the propagation of a massless, axial vector torsion field. (author)

  15. On the relationship between tibia torsional deformation and regional muscle contractions in habitual human exercises in vivo.

    Science.gov (United States)

    Yang, Peng-Fei; Kriechbaumer, Andreas; Albracht, Kirsten; Sanno, Maximilian; Ganse, Bergita; Koy, Timmo; Shang, Peng; Brüggemann, Gert-Peter; Müller, Lars Peter; Rittweger, Jörn

    2015-02-05

    The mechanical relationship between bone and muscle has been long recognized. However, it still remains unclear how muscles exactly load on bone. In this study, utilizing an optical segment tracking technique, the in vivo tibia loading regimes in terms of tibia segment deformation in humans were investigated during walking, forefoot and rear foot stair ascent and running and isometric plantar flexion. Results suggested that the proximal tibia primarily bends to the posterior aspect and twists to the external aspect with respect to the distal tibia. During walking, peak posterior bending and peak torsion occurred in the first half (22%) and second half (76%) of the stance phase, respectively. During stair ascent, two noticeable peaks of torsion were found with forefoot strike (38% and 82% of stance phase), but only one peak of torsion was found with rear foot strike (78% of stance phase). The torsional deformation angle during both stair ascent and running was larger with forefoot strike than rear foot strike. During isometric plantar flexion, the tibia deformation regimes were characterized more by torsion (maximum 1.35°) than bending (maximum 0.52°). To conclude, bending and torsion predominated the tibia loading regimes during the investigated activities. Tibia torsional deformation is closely related to calf muscle contractions, which further confirm the notion of the muscle-bone mechanical link and shift the focus from loading magnitude to loading regimes in bone mechanobiology. It thus is speculated that torsion is another, yet under-rated factor, besides the compression and tension, to drive long bone mechano-adaptation. Copyright © 2014 Elsevier Ltd. All rights reserved.

  16. DFT/GIAO calculations of the relative contributions of hyperconjugation to the chemical shifts of ethanol

    International Nuclear Information System (INIS)

    Carneiro, J. Walkimar de M.; Dias, Jacques F.; Seidl, Peter R.; Tostes, J. Glauco R.

    2002-01-01

    Our previous DFT/GIAO calculations on different types of alcohols reveal that the rotation of the hydroxyl group can affect the chemical shift of carbons and hydrogens close to the substituent in different ways. Besides the steric and electrostatic effects that have been widely studied, hyperconjugation with the lone pairs on oxygen of the hydroxyl group leads to changes in bond lengths and angles as well as to different charge distributions. As all three of these factors also affect chemical shifts, we undertook a systematic investigation of their relative contributions to the chemical shifts of ethanol, a molecule in which there is minimum interference among these factors. Calculations by the B3LYP method at the 6-31G(d) level for ethanol conformers corresponding to a rotation around the carbon-oxygen bond at 30 dec increments are used to show how relative contributions vary with the dihedral angle formed between the carbon-carbon and oxygen-hydrogen bonds (C-C-O-H). Largest contributions to carbon chemical shifts can be attributed to changes in bond lengths while for hydrogen chemical shifts also contribute significantly differences in charge distribution. (author)

  17. Anisotropy of the fluorine chemical shift tensor in UF6

    International Nuclear Information System (INIS)

    Rigny, P.

    1965-04-01

    An 19 F magnetic resonance study of polycrystalline UF 6 is presented. The low temperature complex line can be analyzed as the superposition of two distinct lines, which is attributed to a distortion of the UF 6 octahedron in the solid. The shape of the two components is studied. Their width is much larger than the theoretical dipolar width, and must be explained by large anisotropies of the fluorine chemical shift tensors. The resulting shape functions of the powder spectra are determined. The values of the parameters of the chemical shift tensors yield estimates of the characters of the U-F bonds, and this gives some information on the ground state electronic wave function of the UF 6 molecule in the solid. (author) [fr

  18. Prediction of hydrogen and carbon chemical shifts from RNA using database mining and support vector regression

    Energy Technology Data Exchange (ETDEWEB)

    Brown, Joshua D.; Summers, Michael F. [University of Maryland Baltimore County, Howard Hughes Medical Institute (United States); Johnson, Bruce A., E-mail: bruce.johnson@asrc.cuny.edu [University of Maryland Baltimore County, Department of Chemistry and Biochemistry (United States)

    2015-09-15

    The Biological Magnetic Resonance Data Bank (BMRB) contains NMR chemical shift depositions for over 200 RNAs and RNA-containing complexes. We have analyzed the {sup 1}H NMR and {sup 13}C chemical shifts reported for non-exchangeable protons of 187 of these RNAs. Software was developed that downloads BMRB datasets and corresponding PDB structure files, and then generates residue-specific attributes based on the calculated secondary structure. Attributes represent properties present in each sequential stretch of five adjacent residues and include variables such as nucleotide type, base-pair presence and type, and tetraloop types. Attributes and {sup 1}H and {sup 13}C NMR chemical shifts of the central nucleotide are then used as input to train a predictive model using support vector regression. These models can then be used to predict shifts for new sequences. The new software tools, available as stand-alone scripts or integrated into the NMR visualization and analysis program NMRViewJ, should facilitate NMR assignment and/or validation of RNA {sup 1}H and {sup 13}C chemical shifts. In addition, our findings enabled the re-calibration a ring-current shift model using published NMR chemical shifts and high-resolution X-ray structural data as guides.

  19. Torsional ultrasound mode versus combined torsional and conventional ultrasound mode phacoemulsification for eyes with hard cataract.

    Science.gov (United States)

    Fakhry, Mohamed A; El Shazly, Malak I

    2011-01-01

    To compare torsional versus combined torsional and conventional ultrasound modes in hard cataract surgery regarding ultrasound energy and time and effect on corneal endothelium. Kasr El Aini hospital, Cairo University, and International Eye Hospital, Cairo, Egypt. Ninety-eight eyes of 63 patients were enrolled in this prospective comparative randomized masked clinical study. All eyes had nuclear cataracts of grades III and IV using the Lens Opacities Classification System III (LOCS III). Two groups were included, each having an equal number of eyes (49). The treatment for group A was combined torsional and conventional US mode phacoemulsification, and for group B torsional US mode phacoemulsification only. Pre- and post-operative assessments included best corrected visual acuity (BCVA), intraocular pressure (IOP), slit-lamp evaluation, and fundoscopic evaluation. Endothelial cell density (ECD) and central corneal thickness (CCT) were measured preoperatively, 1 day, 7 days, and 1 month postoperatively. All eyes were operated on using the Alcon Infiniti System (Alcon, Fort Worth, TX) with the quick chop technique. All eyes were implanted with AcrySof SA60AT (Alcon) intraocular lens (IOL). The main phaco outcome parameters included the mean ultrasound time (UST), the mean cumulative dissipated energy (CDE), and the percent of average torsional amplitude in position 3 (%TUSiP3). Improvement in BCVA was statistically significant in both groups (P < 0.001). Comparing UST and CDE for both groups revealed results favoring the pure torsional group (P = 0.002 and P < 0.001 for UST; P = 0.058 and P = 0.009 for CDE). As for %TUSiP3, readings were higher for the pure torsional group (P = 0.03 and P = 0.01). All changes of CCT, and ECD over time were found statistically significant using one-way ANOVA testing (P < 0.001). Both modes are safe in hard cataract surgery, however the pure torsional mode showed less US energy used.

  20. Skeletal and chlorine effects on 13C-NMR chemical shifts of chlorinated polycyclic systems

    Directory of Open Access Journals (Sweden)

    Costa V.E.U.

    1999-01-01

    Full Text Available In order to establish a comparative analysis of chemical shifts caused by ring compression effects or by the presence of a chlorine atom on strained chlorinated carbons, a series of the chlorinated and dechlorinated polycyclic structures derived from "aldrin" (5 and "isodrin" (14 was studied. Compounds were classified in four different groups, according to their conformation and number of ring such as: endo-exo and endo-endo tetracyclics, pentacyclics and hexacyclics. The 13C chemical shift comparison between the chlorinated and dechlorinated compounds showed that when C-9 and C-10 are olefinic carbons, it occurs a shielding of 0.5-2.4 ppm for endo-endo tetracyclics and of 4.7-7.6 ppm for endo-exo tetracyclic. The chemical shift variation for C-11 reaches 49-53 ppm for endo-exo and endo-endo tetracyclics, 54 ppm for pentacyclic and 56-59 ppm for hexacyclic compounds. From these data, it was possible to observe the influence of ring compression on the chemical shifts.

  1. Tibiotalar torsion: bioengineering paradigm.

    Science.gov (United States)

    Michele, A A; Nielsen, P M

    1976-10-01

    1. Medial tibiotalar torsion is the most common disorder peculiar to mankind. 2. The pathogonomic findings are (a) an axial medially rotated and adducted distal third of the shaft of the tibia, (b) the plafond of the tibia with its mortise containing the "track-bound" talus, which is deflected strongly toward the tibial side, (c) an exaggerated midtarsal equinus, (d) ostensible restriction of dorsiflexion of the hindfoot against the tibia, (e) mild separation of the distal tibiofibular articulation, and (f) forward displacement of the gravitational axis to the naviculocunei-form joint. 3. Faulty leg crossing in utero resulting in an abnormal pelvofemoral-tibial design is discussed and its important consequences in the vulnerable 40 per cent of the population are emphasized. 4. The kinesiomechanics of the leg, ankle and foot is reviewed. 5. The radiographic parameters of medial tibiotalar torsion are presented, as well as the multiple facets of the clinical examination. 6. Methods of treatment depending on age and severity of the disorder are recommended. Surgery, detortional casts, and corrective footwear are discussed. Shoes presently available are inadequate for tibiotalar torsion and therefore engineering principles must be applied in the design and construction of all footwear, including sneakers and sportswear. This can be done only if the pathological biomechanics of this group of disorders is recognized. Biplane proximal tibial osteotomy is recommended in refractory cases, especially when tibiotalar torsion is demonstrated. 7. After 30 years of experience, the author finds that results with these patients have been uniformly good to excellent, depending on age and mode of treatment. 8. In medial tibiotalar torsion, the consequent adaptive changes are readily observed, but rarely are they recognized as the inevitable sequelae of medial tibiotalar torsion. 9. Adaptive compensating disorders are identified and their mechanism described. 10. The management of

  2. Optically probing torsional superelasticity in spider silks

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Bhupesh; Thakur, Ashish; Panda, Biswajit; Singh, Kamal P. [Department of Physical Sciences, IISER Mohali, Sector 81, Manauli, Mohali 140306 (India)

    2013-11-11

    We investigate torsion mechanics of various spider silks using a sensitive optical technique. We find that spider silks are torsionally superelastic in that they can reversibly withstand great torsion strains of over 10{sup 2−3} rotations per cm before failure. Among various silks from a spider, we find the failure twist-strain is greatest in the sticky capture silk followed by dragline and egg-case silk. Our in situ laser-diffraction measurements reveal that torsional strains on the silks induce a nano-scale transverse compression in its diameter that is linear and reversible. These unique torsional properties of the silks could find applications in silk-based materials and devices.

  3. Optically probing torsional superelasticity in spider silks

    International Nuclear Information System (INIS)

    Kumar, Bhupesh; Thakur, Ashish; Panda, Biswajit; Singh, Kamal P.

    2013-01-01

    We investigate torsion mechanics of various spider silks using a sensitive optical technique. We find that spider silks are torsionally superelastic in that they can reversibly withstand great torsion strains of over 10 2−3 rotations per cm before failure. Among various silks from a spider, we find the failure twist-strain is greatest in the sticky capture silk followed by dragline and egg-case silk. Our in situ laser-diffraction measurements reveal that torsional strains on the silks induce a nano-scale transverse compression in its diameter that is linear and reversible. These unique torsional properties of the silks could find applications in silk-based materials and devices

  4. Dirac operators and Killing spinors with torsion

    International Nuclear Information System (INIS)

    Becker-Bender, Julia

    2012-01-01

    On a Riemannian spin manifold with parallel skew torsion, we use the twistor operator to obtain an eigenvalue estimate for the Dirac operator with torsion. We consider the equality case in dimensions four and six. In odd dimensions we describe Sasaki manifolds on which equality in the estimate is realized by Killing spinors with torsion. In dimension five we characterize all Killing spinors with torsion and obtain certain naturally reductive spaces as exceptional cases.

  5. SPARTA+: a modest improvement in empirical NMR chemical shift prediction by means of an artificial neural network

    International Nuclear Information System (INIS)

    Shen Yang; Bax, Ad

    2010-01-01

    NMR chemical shifts provide important local structural information for proteins and are key in recently described protein structure generation protocols. We describe a new chemical shift prediction program, SPARTA+, which is based on artificial neural networking. The neural network is trained on a large carefully pruned database, containing 580 proteins for which high-resolution X-ray structures and nearly complete backbone and 13 C β chemical shifts are available. The neural network is trained to establish quantitative relations between chemical shifts and protein structures, including backbone and side-chain conformation, H-bonding, electric fields and ring-current effects. The trained neural network yields rapid chemical shift prediction for backbone and 13 C β atoms, with standard deviations of 2.45, 1.09, 0.94, 1.14, 0.25 and 0.49 ppm for δ 15 N, δ 13 C', δ 13 C α , δ 13 C β , δ 1 H α and δ 1 H N , respectively, between the SPARTA+ predicted and experimental shifts for a set of eleven validation proteins. These results represent a modest but consistent improvement (2-10%) over the best programs available to date, and appear to be approaching the limit at which empirical approaches can predict chemical shifts.

  6. Cyclohexanecarbonitriles: Assigning Configurations at Quaternary Centers From 13C NMR CN Chemical Shifts.1

    Science.gov (United States)

    Wei, Guoqing

    2009-01-01

    13C NMR chemical shifts of the nitrile carbon in cyclohexanecarbonitriles directly correlate with the configuration of the quaternary, nitrile-bearing stereocenter. Comparing 13C NMR chemical shifts for over 200 cyclohexanecarbonitriles reveals that equatorially oriented nitriles resonate 3.3 ppm downfield, on average, from their axial counterparts. Pairs of axial/equatorial diastereomers varying only at the nitrile-bearing carbon consistently exhibit downfield shifts of δ 0.4–7.2 for the equatorial nitrile carbon, even in angularly substituted decalins and hydrindanes. PMID:19348434

  7. 1H NMR spectra part 31: 1H chemical shifts of amides in DMSO solvent.

    Science.gov (United States)

    Abraham, Raymond J; Griffiths, Lee; Perez, Manuel

    2014-07-01

    The (1)H chemical shifts of 48 amides in DMSO solvent are assigned and presented. The solvent shifts Δδ (DMSO-CDCl3 ) are large (1-2 ppm) for the NH protons but smaller and negative (-0.1 to -0.2 ppm) for close range protons. A selection of the observed solvent shifts is compared with calculated shifts from the present model and from GIAO calculations. Those for the NH protons agree with both calculations, but other solvent shifts such as Δδ(CHO) are not well reproduced by the GIAO calculations. The (1)H chemical shifts of the amides in DMSO were analysed using a functional approach for near ( ≤ 3 bonds removed) protons and the electric field, magnetic anisotropy and steric effect of the amide group for more distant protons. The chemical shifts of the NH protons of acetanilide and benzamide vary linearly with the π density on the αN and βC atoms, respectively. The C=O anisotropy and steric effect are in general little changed from the values in CDCl3. The effects of substituents F, Cl, Me on the NH proton shifts are reproduced. The electric field coefficient for the protons in DMSO is 90% of that in CDCl3. There is no steric effect of the C=O oxygen on the NH proton in an NH…O=C hydrogen bond. The observed deshielding is due to the electric field effect. The calculated chemical shifts agree well with the observed shifts (RMS error of 0.106 ppm for the data set of 257 entries). Copyright © 2014 John Wiley & Sons, Ltd.

  8. Characterization of the conformational equilibrium between the two major substates of RNase A using NMR chemical shifts.

    Science.gov (United States)

    Camilloni, Carlo; Robustelli, Paul; De Simone, Alfonso; Cavalli, Andrea; Vendruscolo, Michele

    2012-03-07

    Following the recognition that NMR chemical shifts can be used for protein structure determination, rapid advances have recently been made in methods for extending this strategy for proteins and protein complexes of increasing size and complexity. A remaining major challenge is to develop approaches to exploit the information contained in the chemical shifts about conformational fluctuations in native states of proteins. In this work we show that it is possible to determine an ensemble of conformations representing the free energy surface of RNase A using chemical shifts as replica-averaged restraints in molecular dynamics simulations. Analysis of this surface indicates that chemical shifts can be used to characterize the conformational equilibrium between the two major substates of this protein. © 2012 American Chemical Society

  9. Torsional ultrasound mode versus combined torsional and conventional ultrasound mode phacoemulsification for eyes with hard cataract

    Directory of Open Access Journals (Sweden)

    Fakhry MA

    2011-07-01

    Full Text Available Mohamed A Fakhry1,2, Malak I El Shazly11Department of Ophthalmology, Kasr El Aini Hospital, Cairo University, Cairo, Egypt; 2Cataract and Refractive Consultant, International Eye Hospital, Cairo, EgyptPurpose: To compare torsional versus combined torsional and conventional ultrasound modes in hard cataract surgery regarding ultrasound energy and time and effect on corneal endothelium.Settings: Kasr El Aini hospital, Cairo University, and International Eye Hospital, Cairo, Egypt.Methodology: Ninety-eight eyes of 63 patients were enrolled in this prospective comparative randomized masked clinical study. All eyes had nuclear cataracts of grades III and IV using the Lens Opacities Classification System III (LOCS III. Two groups were included, each having an equal number of eyes (49. The treatment for group A was combined torsional and conventional US mode phacoemulsification, and for group B torsional US mode phacoemulsification only. Pre- and post-operative assessments included best corrected visual acuity (BCVA, intraocular pressure (IOP, slit-lamp evaluation, and fundoscopic evaluation. Endothelial cell density (ECD and central corneal thickness (CCT were measured preoperatively, 1 day, 7 days, and 1 month postoperatively. All eyes were operated on using the Alcon Infiniti System (Alcon, Fort Worth, TX with the quick chop technique. All eyes were implanted with AcrySof SA60AT (Alcon intraocular lens (IOL. The main phaco outcome parameters included the mean ultrasound time (UST, the mean cumulative dissipated energy (CDE, and the percent of average torsional amplitude in position 3 (%TUSiP3.Results: Improvement in BCVA was statistically significant in both groups (P < 0.001. Comparing UST and CDE for both groups revealed results favoring the pure torsional group (P = 0.002 and P < 0.001 for UST; P = 0.058 and P = 0.009 for CDE. As for %TUSiP3, readings were higher for the pure torsional group (P = 0.03 and P = 0.01. All changes of CCT, and ECD

  10. Torsional structural response from free-field ground motion

    International Nuclear Information System (INIS)

    Lam, P.C.; Scavuzzo, R.J.

    1979-01-01

    Torsional response of structures subjected to the action of both the free-field torsional inputs and external torque is investigated. By expanding the work of Scanlan, both lateral and torsional foundation inputs due to a travelling shear wave are derived from the free-field point motion. These free-field torsional motions are used as the basis of numerical studies. Response for different soil stiffness and structural characteristics are studied, as well as different dynamic models. In one dynamic model the structure is coupled to the soil using a compliance spring matrix and in the second model the structure coupled to an elastic half-space. Results of these two basic models are compared and found to be in good agreement. Finally, torsional structural response caused by torsional inputs is compared with lateral response caused by modified lateral inputs to determine the significance of torsional excitation on the seismic response of building structures. Numerical results show that these torsional seismic loads are as large or larger than those from modified lateral inputs. (orig.)

  11. Isotope effects on chemical shifts in tautomeric systems with double proton transfer. Citronin

    International Nuclear Information System (INIS)

    Hansen, P.E.; Langgard, M.; Bolvig, S.

    1998-01-01

    Primary and secondary deuterium isotope effects on 1 H and 13 C chemical shifts are measured in citrinin, a tautomeric compound with an unusual doubly intramolecularly hydrogen bonded structure. The isotope effects are to a large extent dominated by equilibrium contributions and deuteration leads to more of the deuterated enol forms rather than the deuterated acid form. 1 H 13 C and 17 O nuclear shieldings are calculated using density functional ab initio methods. A very good correlation between calculated nuclear shieldings and experimental 1 H and 13 C chemical shifts is obtained. The tautomeric equilibrium can be analyzed based on the isotope effects on B-6 and C-8 carbons and shows an increase in the o-quinone form on lowering the temperature. Furthermore, upon deuteration the largest equilibrium shift is found for deuteration at OH-8 and the shift in the tautomeric equilibrium upon deuteration at OH-8 and the shift in the tautomeric equilibrium upon deuteration is increasing at lower temperature. (author)

  12. Torsional Optomechanics of a Levitated Nonspherical Nanoparticle

    Science.gov (United States)

    Hoang, Thai M.; Ma, Yue; Ahn, Jonghoon; Bang, Jaehoon; Robicheaux, F.; Yin, Zhang-Qi; Li, Tongcang

    2016-09-01

    An optically levitated nanoparticle in vacuum is a paradigm optomechanical system for sensing and studying macroscopic quantum mechanics. While its center-of-mass motion has been investigated intensively, its torsional vibration has only been studied theoretically in limited cases. Here we report the first experimental observation of the torsional vibration of an optically levitated nonspherical nanoparticle in vacuum. We achieve this by utilizing the coupling between the spin angular momentum of photons and the torsional vibration of a nonspherical nanoparticle whose polarizability is a tensor. The torsional vibration frequency can be 1 order of magnitude higher than its center-of-mass motion frequency, which is promising for ground state cooling. We propose a simple yet novel scheme to achieve ground state cooling of its torsional vibration with a linearly polarized Gaussian cavity mode. A levitated nonspherical nanoparticle in vacuum will also be an ultrasensitive nanoscale torsion balance with a torque detection sensitivity on the order of 10-29 N m /√{Hz } under realistic conditions.

  13. SPARTA+: a modest improvement in empirical NMR chemical shift prediction by means of an artificial neural network

    Energy Technology Data Exchange (ETDEWEB)

    Shen Yang; Bax, Ad, E-mail: bax@nih.go [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States)

    2010-09-15

    NMR chemical shifts provide important local structural information for proteins and are key in recently described protein structure generation protocols. We describe a new chemical shift prediction program, SPARTA+, which is based on artificial neural networking. The neural network is trained on a large carefully pruned database, containing 580 proteins for which high-resolution X-ray structures and nearly complete backbone and {sup 13}C{sup {beta}} chemical shifts are available. The neural network is trained to establish quantitative relations between chemical shifts and protein structures, including backbone and side-chain conformation, H-bonding, electric fields and ring-current effects. The trained neural network yields rapid chemical shift prediction for backbone and {sup 13}C{sup {beta}} atoms, with standard deviations of 2.45, 1.09, 0.94, 1.14, 0.25 and 0.49 ppm for {delta}{sup 15}N, {delta}{sup 13}C', {delta}{sup 13}C{sup {alpha}}, {delta}{sup 13}C{sup {beta}}, {delta}{sup 1}H{sup {alpha}} and {delta}{sup 1}H{sup N}, respectively, between the SPARTA+ predicted and experimental shifts for a set of eleven validation proteins. These results represent a modest but consistent improvement (2-10%) over the best programs available to date, and appear to be approaching the limit at which empirical approaches can predict chemical shifts.

  14. Pediatric ovarian torsion: an uncommon clinical entity

    OpenAIRE

    Rajwani, Kapil M; Mahomed, Anies

    2014-01-01

    Key Clinical Message Pediatric ovarian torsion is an infrequent diagnosis and it often mimics acute appendicitis. Most cases are due to underlying ovarian pathology and if left untreated, ovarian torsion may eventually cause peritonitis. Emergency exploratory laparoscopy represents a valuable diagnostic and therapeutic tool in suspected ovarian torsion.

  15. The interplay between transient a-helix formation and side chain rotamer distributions in disordered proteins probed by methyl chemical shifts

    DEFF Research Database (Denmark)

    Kjærgaard, Magnus; Iesmantavicius, Vytautas; Poulsen, Flemming M

    2011-01-01

    and retinoid receptors (ACTR). We find that small differences in the methyl carbon chemical shifts due to the ¿-gauche effect may provide information about the side chain rotamer distributions. However, the effects of neighboring residues on the methyl group chemical shifts obscure the direct observation...... of ¿-gauche effect. To overcome this, we reference the chemical shifts to those in a more disordered state resulting in residue specific random coil chemical shifts. The (13)C secondary chemical shifts of the methyl groups of valine, leucine, and isoleucine show sequence specific effects, which allow...

  16. Torsional heterotic geometries

    International Nuclear Information System (INIS)

    Becker, Katrin; Sethi, Savdeep

    2009-01-01

    We construct new examples of torsional heterotic backgrounds using duality with orientifold flux compactifications. We explain how duality provides a perturbative solution to the type I/heterotic string Bianchi identity. The choice of connection used in the Bianchi identity plays an important role in the construction. We propose the existence of a much larger landscape of compact torsional geometries using string duality. Finally, we present some quantum exact metrics that correspond to NS5-branes placed on an elliptic space. These metrics describe how torus isometries are broken by NS flux.

  17. What can we learn by computing 13Cα chemical shifts for X-ray protein models?

    International Nuclear Information System (INIS)

    Arnautova, Yelena A.; Vila, Jorge A.; Martin, Osvaldo A.; Scheraga, Harold A.

    2009-01-01

    The room-temperature X-ray structures of two proteins, solved at 1.8 and 1.9 Å resolution, are used to investigate whether a set of conformations, rather than a single X-ray structure, provides better agreement with both the X-ray data and the observed 13 C α chemical shifts in solution. The room-temperature X-ray structures of ubiquitin and of the RNA-binding domain of nonstructural protein 1 of influenza A virus solved at 1.8 and 1.9 Å resolution, respectively, were used to investigate whether a set of conformations rather than a single X-ray structure provides better agreement with both the X-ray data and the observed 13 C α chemical shifts in solution. For this purpose, a set of new conformations for each of these proteins was generated by fitting them to the experimental X-ray data deposited in the PDB. For each of the generated structures, which show R and R free factors similar to those of the deposited X-ray structure, the 13 C α chemical shifts of all residues in the sequence were computed at the DFT level of theory. The sets of conformations were then evaluated by their ability to reproduce the observed 13 C α chemical shifts by using the conformational average root-mean-square-deviation (ca-r.m.s.d.). For ubiquitin, the computed set of conformations is a better representation of the observed 13 C α chemical shifts in terms of the ca-r.m.s.d. than a single X-ray-derived structure. However, for the RNA-binding domain of nonstructural protein 1 of influenza A virus, consideration of an ensemble of conformations does not improve the agreement with the observed 13 C α chemical shifts. Whether an ensemble of conformations rather than any single structure is a more accurate representation of a protein structure in the crystal as well as of the observed 13 C α chemical shifts is determined by the dispersion of coordinates, in terms of the all-atom r.m.s.d. among the generated models; these generated models satisfy the experimental X-ray data with

  18. Torsional Rigidity of Minimal Submanifolds

    DEFF Research Database (Denmark)

    Markvorsen, Steen; Palmer, Vicente

    2006-01-01

    We prove explicit upper bounds for the torsional rigidity of extrinsic domains of minimal submanifolds $P^m$ in ambient Riemannian manifolds $N^n$ with a pole $p$. The upper bounds are given in terms of the torsional rigidities of corresponding Schwarz symmetrizations of the domains in warped...

  19. Torsion (volvulus) of the lung

    International Nuclear Information System (INIS)

    Felson, B.

    1986-01-01

    Torsion or volvulus of the lung is a relatively rare but serious condition that can often be recognized or at least suspected radiographically. It occurs under three different sets of circumstances: spontaneously, usually in association with some other pulmonary abnormality; with traumatic pneumothorax; and as a complication of thoracic surgery. The author studied nine cases of torsion of the lung, including examples from each of these categories. The radiographic signs of torsion are as follows: a collapsed or consolidated lobe that occupies an unusual position, hilar displacement in a direction inappropriate for an apparently collapsed lobe, alteration of the normal position and sweep of the pulmonary vasculature, raid opacification of an ipsilateral lobe after trauma or lobectomy, marked change in position of an opacified lobe on sequential films, bronchial cutoff with no evidence of a mass, abnormal position of an affected lobe (shown on CT, angiography, or bronchography), and lobar air trapping. Mortality is high if the torsion goes unrecognized and operation is delayed

  20. Association of Torsion With Testicular Cancer: A Retrospective Study.

    Science.gov (United States)

    Uguz, Sami; Yilmaz, Sercan; Guragac, Ali; Topuz, Bahadır; Aydur, Emin

    2016-02-01

    Testicular torsion is a medical emergency that usually requires surgical exploration. However, testicular malignancy has been anecdotally reported with the association of torsion in surgical specimens, and the published data remain scant on the association of torsion with testicular tumors. By retrospective medical record review, we identified 32 patients who had been diagnosed with testicular torsion, 20 of whom had undergone orchiectomy. Of these 20 patients, 2 were diagnosed with a malignancy. Our study, the largest case series to date, has shown an association between testicular torsion and testicular cancer of 6.4%. Testicular torsion is a medical emergency that usually requires surgical exploration. However, testicular malignancy has been anecdotally reported in association with torsion in surgical specimens. However, the published data remain scant on the association between torsion and the presence of testicular tumors. The present retrospective study explored the association between torsion and testicular cancer in patients with testicular torsion undergoing orchiectomy during scrotal exploration. A medical record review was performed of patients who had had a diagnosis of testicular torsion from January 2003 to February 2015. The clinicopathologic characteristics of the patients were recorded. A total of 32 patients were identified. Their mean age was 21.1 years (range, 7-39 years). All the patients had unilateral testicular torsion, which affected the left side in 17 and the right side in 15. Manual detorsion was successful in 6 patients, and 26 patients underwent emergency surgery with testicular detorsion (6 fixation surgery and 20 orchiectomy). The type of incision was scrotal in 6, inguinal in 10, and unspecified in 4. Pathologic examination of the orchiectomy specimens showed malignancy in 2 cases (seminoma and malign mixed germ cell tumor). To the best of our knowledge, the present single-center case series is the largest case series to date of

  1. Experiments with a cryogenic torsion balance

    International Nuclear Information System (INIS)

    Newman, R.D.

    1983-01-01

    The torsion balance is a remarkably capable instrument for the measurement of slowly varying exceedingly small forces; indeed its potential abilities are still largely untapped. The author outlines some of the virtues (and limitations) of the torsion balance, and presents a menu of gravitation-related experiments to which it may be applied. He discusses plans for developing torsion balances operating at cryogenic temperatures, and describes an experiment to search for anomalous long-range interactions associated with intrinsic spin. (Auth.)

  2. Torsional rigidity, isospectrality and quantum graphs

    International Nuclear Information System (INIS)

    Colladay, Don; McDonald, Patrick; Kaganovskiy, Leon

    2017-01-01

    We study torsional rigidity for graph and quantum graph analogs of well-known pairs of isospectral non-isometric planar domains. We prove that such isospectral pairs are distinguished by torsional rigidity. (paper)

  3. Implementation of the NMR CHEmical Shift Covariance Analysis (CHESCA): A Chemical Biologist's Approach to Allostery.

    Science.gov (United States)

    Boulton, Stephen; Selvaratnam, Rajeevan; Ahmed, Rashik; Melacini, Giuseppe

    2018-01-01

    Mapping allosteric sites is emerging as one of the central challenges in physiology, pathology, and pharmacology. Nuclear Magnetic Resonance (NMR) spectroscopy is ideally suited to map allosteric sites, given its ability to sense at atomic resolution the dynamics underlying allostery. Here, we focus specifically on the NMR CHEmical Shift Covariance Analysis (CHESCA), in which allosteric systems are interrogated through a targeted library of perturbations (e.g., mutations and/or analogs of the allosteric effector ligand). The atomic resolution readout for the response to such perturbation library is provided by NMR chemical shifts. These are then subject to statistical correlation and covariance analyses resulting in clusters of allosterically coupled residues that exhibit concerted responses to the common set of perturbations. This chapter provides a description of how each step in the CHESCA is implemented, starting from the selection of the perturbation library and ending with an overview of different clustering options.

  4. Hematosalpinx torsion in an adolescent

    Directory of Open Access Journals (Sweden)

    Inês Vaz

    2016-02-01

    Full Text Available Introduction: Isolated fallopian tube torsion is an uncommon cause of acute lower abdominal pain. Ectopic pregnancy, hydro or hematosalpinx, endometriosis, adnexal masses and other causes of adnexal disease are predisposing factors. The diagnosis is difficult and often delayed due to the lack of pathognomonic symptoms, characteristic physical signs, and specific imaging and laboratory studies. Defi nitive diagnosis requires a surgical approach. Case report: The authors present a case of hematosalpinx and its tubal torsion in a virgin teenager with no prior predisposing factors. Discussion: This rare case may highlight a new insight into pathophysiology of tubal torsion and recalls hematosalpinx as a differential diagnosis.

  5. Primary splenic torsion in a Boston terrier

    International Nuclear Information System (INIS)

    Ohta, H.; Takagi, S.; Murakami, M.; Sasaki, N.; Yoshikawa, M.; Nakamura, K.; Hwang, S.J.; Yamasaki, M.; Takiguchi, M.

    2009-01-01

    A 7-year-old female Boston terrier was referred to Hokkaido University Veterinary Teaching Hospital with a history of hemoglobinuria and anemia for several days. Abdominal radiographs showed splenomegaly, and ultrasonography revealed a hypoechoic splenic parenchyma with interspersed linear echoes consistent with the ultrasonographic appearance of splenic torsion. Ultrasonography and computed tomography (CT) indicated a C-shaped spleen. Exploratory laparotomy confirmed the diagnosis of splenic torsion. A splenectomy was performed, and the dog recovered well without complications. This is the first report of splenic torsion in Boston terriers, and the usefulness of ultrasonographic and CT findings of the splenic torsion was also confirmed

  6. Primary splenic torsion in a Boston terrier.

    Science.gov (United States)

    OHTA, Hiroshi; TAKAGI, Satoshi; MURAKAMI, Masahiro; SASAKI, Noboru; YOSHIKAWA, Muneyoshi; NAKAMURA, Kensuke; HWANG, Shiang-Jyi; YAMASAKI, Masahiro; TAKIGUCHI, Mitsuyoshi

    2009-11-01

    A 7-year-old female Boston terrier was referred to Hokkaido University Veterinary Teaching Hospital with a history of hemoglobinuria and anemia for several days. Abdominal radiographs showed splenomegaly, and ultrasonography revealed a hypoechoic splenic parenchyma with interspersed linear echoes consistent with the ultrasonographic appearance of splenic torsion. Ultrasonography and computed tomography (CT) indicated a C-shaped spleen. Exploratory laparotomy confirmed the diagnosis of splenic torsion. A splenectomy was performed, and the dog recovered well without complications. This is the first report of splenic torsion in Boston terriers, and the usefulness of ultrasonographic and CT findings of the splenic torsion was also confirmed.

  7. Proton chemical shift imaging after myocardial infarction

    International Nuclear Information System (INIS)

    Bouchard, A.; Doyle, M.; Pohost, G.M.

    1989-01-01

    The present study was undertaken to test whether chemical shift imaging could detect spatially the lipids known to accumulate in myocardium after an ischemic insult. Seven dogs underwent a 24-hour coronary artery occlusion. Hearts were removed and imaged ex vivo by the Dixon method (1.5 T), and myocardial samples were obtained for high-resolution H-1 spectroscopy. Lipid images revealed regions of increased signal intensity in the periphery f the myocardial infarction. The zones of high lipid signal corresponded to zones with elevated mobile lipids as detected by H-1 spectroscopy

  8. Isolated Penile Torsion in Brothers: A Case Report

    Directory of Open Access Journals (Sweden)

    Metin Gunduz

    2012-04-01

    Full Text Available Penile torsion can be congenital and associated with hypospadias and chordee, or can be acquired after circumcision. The incidence of isolated neonatal penile torsion was 1.7 to 27% in the literature. The majority were between 10 and deg; and 20 and deg;. Generally, torsion was to the left in cases. The techniques for correction of penile torsion described in the literature are penile de-gloving and reattaching of skin, resection of Buck's fascia incising the base of the penis and removing angular ellipses of corporeal tissue with subsequent plication of tunica, and dorsal dartos flap rotation in severe cases. In conclusion, penile torsion may be familial. Therefore, brothers should be examined carefully. The degloving and realignment technique is successful in isolated penile torsion. [Arch Clin Exp Surg 2012; 1(2.000: 122-124

  9. Accuracy and precision of protein–ligand interaction kinetics determined from chemical shift titrations

    International Nuclear Information System (INIS)

    Markin, Craig J.; Spyracopoulos, Leo

    2012-01-01

    NMR-monitored chemical shift titrations for the study of weak protein–ligand interactions represent a rich source of information regarding thermodynamic parameters such as dissociation constants (K D ) in the micro- to millimolar range, populations for the free and ligand-bound states, and the kinetics of interconversion between states, which are typically within the fast exchange regime on the NMR timescale. We recently developed two chemical shift titration methods wherein co-variation of the total protein and ligand concentrations gives increased precision for the K D value of a 1:1 protein–ligand interaction (Markin and Spyracopoulos in J Biomol NMR 53: 125–138, 2012). In this study, we demonstrate that classical line shape analysis applied to a single set of 1 H– 15 N 2D HSQC NMR spectra acquired using precise protein–ligand chemical shift titration methods we developed, produces accurate and precise kinetic parameters such as the off-rate (k off ). For experimentally determined kinetics in the fast exchange regime on the NMR timescale, k off ∼ 3,000 s −1 in this work, the accuracy of classical line shape analysis was determined to be better than 5 % by conducting quantum mechanical NMR simulations of the chemical shift titration methods with the magnetic resonance toolkit GAMMA. Using Monte Carlo simulations, the experimental precision for k off from line shape analysis of NMR spectra was determined to be 13 %, in agreement with the theoretical precision of 12 % from line shape analysis of the GAMMA simulations in the presence of noise and protein concentration errors. In addition, GAMMA simulations were employed to demonstrate that line shape analysis has the potential to provide reasonably accurate and precise k off values over a wide range, from 100 to 15,000 s −1 . The validity of line shape analysis for k off values approaching intermediate exchange (∼100 s −1 ), may be facilitated by more accurate K D measurements from NMR

  10. Accuracy and precision of protein-ligand interaction kinetics determined from chemical shift titrations.

    Science.gov (United States)

    Markin, Craig J; Spyracopoulos, Leo

    2012-12-01

    NMR-monitored chemical shift titrations for the study of weak protein-ligand interactions represent a rich source of information regarding thermodynamic parameters such as dissociation constants (K ( D )) in the micro- to millimolar range, populations for the free and ligand-bound states, and the kinetics of interconversion between states, which are typically within the fast exchange regime on the NMR timescale. We recently developed two chemical shift titration methods wherein co-variation of the total protein and ligand concentrations gives increased precision for the K ( D ) value of a 1:1 protein-ligand interaction (Markin and Spyracopoulos in J Biomol NMR 53: 125-138, 2012). In this study, we demonstrate that classical line shape analysis applied to a single set of (1)H-(15)N 2D HSQC NMR spectra acquired using precise protein-ligand chemical shift titration methods we developed, produces accurate and precise kinetic parameters such as the off-rate (k ( off )). For experimentally determined kinetics in the fast exchange regime on the NMR timescale, k ( off ) ~ 3,000 s(-1) in this work, the accuracy of classical line shape analysis was determined to be better than 5 % by conducting quantum mechanical NMR simulations of the chemical shift titration methods with the magnetic resonance toolkit GAMMA. Using Monte Carlo simulations, the experimental precision for k ( off ) from line shape analysis of NMR spectra was determined to be 13 %, in agreement with the theoretical precision of 12 % from line shape analysis of the GAMMA simulations in the presence of noise and protein concentration errors. In addition, GAMMA simulations were employed to demonstrate that line shape analysis has the potential to provide reasonably accurate and precise k ( off ) values over a wide range, from 100 to 15,000 s(-1). The validity of line shape analysis for k ( off ) values approaching intermediate exchange (~100 s(-1)), may be facilitated by more accurate K ( D ) measurements

  11. 13C NMR Chemical Shifts of the Triclinic and Monoclinic Crystal forms of Valinomycin

    International Nuclear Information System (INIS)

    Kameda, Tsunenori; McGeorge, Gary; Orendt, Anita M.; Grant, David M.

    2004-01-01

    Two different crystalline polymorphs of valinomycin, the triclinic and monoclinic forms, have been studied by high resolution, solid state 13 C CP-MAS NMR spectroscopy. Although the two polymorphs of the crystal are remarkably similar, there are distinct differences in the isotropic chemical shifts between the two spectra. For the triclinic form, the carbon chemical shift tensor components for the alpha carbons adjacent to oxygen in the lactic acid and hydroxyisovaleric acid residues and the ester carbonyls of the valine residue were obtained using the FIREMAT experiment. From the measured components, it was found that the behavior of the isotropic chemical shift, δ iso , for valine residue ester carbonyl carbons is predominately influenced by the intermediate component, δ 22 . Additionally it was found that the smallest shift component, δ 33 , for the L-lactic acid (L-Lac) and D-α-hydroxyisovaleric acid (D-Hyi) C α -O carbon was significantly displaced depending upon the nature of individual amino acid residues, and it is the δ 33 component that governs the behavior of δ iso in these alpha carbons

  12. Chemical shift-based identification of monosaccharide spin-systems with NMR spectroscopy to complement untargeted glycomics.

    Science.gov (United States)

    Klukowski, Piotr; Schubert, Mario

    2018-06-15

    A better understanding of oligosaccharides and their wide-ranging functions in almost every aspect of biology and medicine promises to uncover hidden layers of biology and will support the development of better therapies. Elucidating the chemical structure of an unknown oligosaccharide is still a challenge. Efficient tools are required for non-targeted glycomics. Chemical shifts are a rich source of information about the topology and configuration of biomolecules, whose potential is however not fully explored for oligosaccharides. We hypothesize that the chemical shifts of each monosaccharide are unique for each saccharide type with a certain linkage pattern, so that correlated data measured by NMR spectroscopy can be used to identify the chemical nature of a carbohydrate. We present here an efficient search algorithm, GlycoNMRSearch, that matches either a subset or the entire set of chemical shifts of an unidentified monosaccharide spin system to all spin systems in an NMR database. The search output is much more precise than earlier search functions and highly similar matches suggest the chemical structure of the spin system within the oligosaccharide. Thus searching for connected chemical shift correlations within all electronically available NMR data of oligosaccharides is a very efficient way of identifying the chemical structure of unknown oligosaccharides. With an improved database in the future, GlycoNMRSearch will be even more efficient deducing chemical structures of oligosaccharides and there is a high chance that it becomes an indispensable technique for glycomics. The search algorithm presented here, together with a graphical user interface, is available at http://glyconmrsearch.santos.pwr.edu.pl. Supplementary data are available at Bioinformatics online.

  13. Torsional carbon nanotube artificial muscles.

    Science.gov (United States)

    Foroughi, Javad; Spinks, Geoffrey M; Wallace, Gordon G; Oh, Jiyoung; Kozlov, Mikhail E; Fang, Shaoli; Mirfakhrai, Tissaphern; Madden, John D W; Shin, Min Kyoon; Kim, Seon Jeong; Baughman, Ray H

    2011-10-28

    Rotary motors of conventional design can be rather complex and are therefore difficult to miniaturize; previous carbon nanotube artificial muscles provide contraction and bending, but not rotation. We show that an electrolyte-filled twist-spun carbon nanotube yarn, much thinner than a human hair, functions as a torsional artificial muscle in a simple three-electrode electrochemical system, providing a reversible 15,000° rotation and 590 revolutions per minute. A hydrostatic actuation mechanism, as seen in muscular hydrostats in nature, explains the simultaneous occurrence of lengthwise contraction and torsional rotation during the yarn volume increase caused by electrochemical double-layer charge injection. The use of a torsional yarn muscle as a mixer for a fluidic chip is demonstrated.

  14. Elucidation of the substitution pattern of 9,10-anthraquinones through the chemical shifts of peri-hydroxyl protons

    DEFF Research Database (Denmark)

    Schripsema, Jan; Danigno, Denise

    1996-01-01

    In 9,10-anthraquinones the chemical shift of a peri-hydroxyl proton is affected by the substituents in the other benzenoid ring. These effects are additive. They are useful for the determination of substitution patterns and have been used to revise the structures of six previously reported...... anthraquinones containing methoxyl, hydroxyl, methylenedioxy and beta-methyl substituents. Because the chemical shifts of the other protons are hardly affected by substitutions in the other ring, the characteristic chemical shifts for a wide variety of substitution patterns could be derived....

  15. Attentional Modulation of Eye Torsion Responses

    Science.gov (United States)

    Stevenson, Scott B.; Mahadevan, Madhumitha S.; Mulligan, Jeffrey B.

    2016-01-01

    Eye movements generally have both reflexive and voluntary aspects, but torsional eye movements are usually thought of as a reflexive response to image rotation around the line of sight (torsional OKN) or to head roll (torsional VOR). In this study we asked whether torsional responses could be modulated by attention in a case where two stimuli rotated independently, and whether attention would influence the latency of responses. The display consisted of rear-projected radial "pinwheel" gratings, with an inner annulus segment extending from the center to 22 degrees eccentricity, and an outer annulus segment extending from 22 degrees out to 45 degrees eccentricity. The two segments rotated around the center in independent random walks, stepping randomly 4 degrees clockwise or counterclockwise at 60 Hz. Subjects were asked to attend to one or the other while keeping fixation steady at the center of the display. To encourage attention on one or the other segment of the display, subjects were asked to move a joystick in synchrony with the back and forth rotations of one part of the image while ignoring the other. Eye torsion was recorded with the scleral search coil technique, sampled at 500 Hz. All four subjects showed roughly 50% stronger torsion responses to the attended compared to unattended segments. Latency varied from 100 to 150 msec across subjects and was unchanged by attention. These findings suggest that attention can influence eye movement responses that are not typically under voluntary control.

  16. Vanadium NMR Chemical Shifts of (Imido)vanadium(V) Dichloride Complexes with Imidazolin-2-iminato and Imidazolidin-2-iminato Ligands: Cooperation with Quantum-Chemical Calculations and Multiple Linear Regression Analyses.

    Science.gov (United States)

    Yi, Jun; Yang, Wenhong; Sun, Wen-Hua; Nomura, Kotohiro; Hada, Masahiko

    2017-11-30

    The NMR chemical shifts of vanadium ( 51 V) in (imido)vanadium(V) dichloride complexes with imidazolin-2-iminato and imidazolidin-2-iminato ligands were calculated by the density functional theory (DFT) method with GIAO. The calculated 51 V NMR chemical shifts were analyzed by the multiple linear regression (MLR) analysis (MLRA) method with a series of calculated molecular properties. Some of calculated NMR chemical shifts were incorrect using the optimized molecular geometries of the X-ray structures. After the global minimum geometries of all of the molecules were determined, the trend of the observed chemical shifts was well reproduced by the present DFT method. The MLRA method was performed to investigate the correlation between the 51 V NMR chemical shift and the natural charge, band energy gap, and Wiberg bond index of the V═N bond. The 51 V NMR chemical shifts obtained with the present MLR model were well reproduced with a correlation coefficient of 0.97.

  17. Investigation method of torsional properties and damages of glass/epoxy composite pipes

    Directory of Open Access Journals (Sweden)

    Putić Slaviša S.

    2006-01-01

    Full Text Available Pipes made of composites glass fiber/epoxy resin are predominantly used in the chemical industry, construction, infrastructure and war technique. The pipes made for this purpose are in their use exposed to static and dynamic loading. Depending on the purpose, the pipes, especially those in complex structures, can be loaded by torsion. In that case, exceeding allowed tensions can cause damages such as cracking the fibers and matrix delamination. These damages can lead to the appearance of cracks on the pipes and in many cases to complete breakage of the pipe. Because of this, it is very important to evaluate composite pipes exposed to torsion and find out in which way the construction is weakened, what actually is the main goal of this paper.

  18. Evaluation of the application of chemical shift for the detection of lipid in brain lesion

    Energy Technology Data Exchange (ETDEWEB)

    Lim, C.J. [Department of Biomedical Imaging, Faculty of Medicine, University of Malaya Medical Centre, Kuala Lumpur (Malaysia); Ng, K.H., E-mail: ngkh@um.edu.m [Department of Biomedical Imaging, Faculty of Medicine, University of Malaya Medical Centre, Kuala Lumpur (Malaysia); Ramli, N.; Azman, R.R. [Department of Biomedical Imaging, Faculty of Medicine, University of Malaya Medical Centre, Kuala Lumpur (Malaysia)

    2011-02-15

    Non-invasive detection of the presence of lipids is particularly important in staging of intracranial tumours. Presence of lipid peak in aggressive intracranial tumours has been reported widely using MR spectroscopy. However this method has limitation due to long imaging time and artefacts formed by adjacent bones. Chemical shift MR imaging (with has shorter imaging time) is an alternative method that had been used to detect presence of lipid in vivo by means of signal intensity loss. The purpose of this study was to evaluate gradient echo in- and opposed-phase chemical shift pulse sequences for detection of lipid elements in brain lesion. Ten cylindered phantoms measuring 3 x 3 cm were filled with various mixtures of lipid and water: 0-90% lipid, in 10% step by weight. The gradient echo in- and opposed-phase chemical shift sequences were performed using a 1.5 T MRI (Magnetom Vision, Siemens) with a head coil. In addition, we performed MRI and chemical shift studies on 32 patients with brain lesion. We then analysed the association between out of phase intensity value and classification of the lesions. For phantom containing 50% lipid, maximum signal loss on opposed-phase images was observed. There were significant differences between in- and opposed-phase lipid-water phantom images (P = 0.0054). Most of the benign lesions fall into the positive out of phase intensity value, and malignant lesions fall into negative out of phase intensity value. We conclude that chemical shift artefact can be applied in detecting and characterising lipid elements in brain lesion.

  19. Evaluation of the application of chemical shift for the detection of lipid in brain lesion

    International Nuclear Information System (INIS)

    Lim, C.J.; Ng, K.H.; Ramli, N.; Azman, R.R.

    2011-01-01

    Non-invasive detection of the presence of lipids is particularly important in staging of intracranial tumours. Presence of lipid peak in aggressive intracranial tumours has been reported widely using MR spectroscopy. However this method has limitation due to long imaging time and artefacts formed by adjacent bones. Chemical shift MR imaging (with has shorter imaging time) is an alternative method that had been used to detect presence of lipid in vivo by means of signal intensity loss. The purpose of this study was to evaluate gradient echo in- and opposed-phase chemical shift pulse sequences for detection of lipid elements in brain lesion. Ten cylindered phantoms measuring 3 x 3 cm were filled with various mixtures of lipid and water: 0-90% lipid, in 10% step by weight. The gradient echo in- and opposed-phase chemical shift sequences were performed using a 1.5 T MRI (Magnetom Vision, Siemens) with a head coil. In addition, we performed MRI and chemical shift studies on 32 patients with brain lesion. We then analysed the association between out of phase intensity value and classification of the lesions. For phantom containing 50% lipid, maximum signal loss on opposed-phase images was observed. There were significant differences between in- and opposed-phase lipid-water phantom images (P = 0.0054). Most of the benign lesions fall into the positive out of phase intensity value, and malignant lesions fall into negative out of phase intensity value. We conclude that chemical shift artefact can be applied in detecting and characterising lipid elements in brain lesion.

  20. Secondary Torsion of Vermiform Appendix with Mucinous Cystadenoma

    Directory of Open Access Journals (Sweden)

    Maki Kitagawa

    2007-06-01

    Full Text Available Torsion of the vermiform appendix is a rare disorder, which causes abdominal symptoms indistinguishable from acute appendicitis. We report a case (a 34-year-old male of secondary torsion of the vermiform appendix with mucinous cystadenoma. This case was characterized by mild inflammatory responses, pentazocine-resistant abdominal pain, and appendiceal tumor, which was not enhanced by the contrast medium on computed tomography presumably because of reduced blood flow by the torsion. These findings may be helpful for the preoperative diagnosis of secondary appendiceal torsion.

  1. Peculiar torsion dynamical response of spider dragline silk

    Science.gov (United States)

    Liu, Dabiao; Yu, Longteng; He, Yuming; Peng, Kai; Liu, Jie; Guan, Juan; Dunstan, D. J.

    2017-07-01

    The torsional properties of spider dragline silks from Nephila edulis and Nephila pilipes spiders are investigated by using a torsion pendulum technique. A permanent torsional deformation is observed after even small torsional strain. This behaviour is quite different from that of the other materials tested here, i.e., carbon fiber, thin metallic wires, Kevlar fiber, and human hair. The spider dragline thus displays a strong energy dissipation upon the initial excitation (around 75% for small strains and more for a larger strain), which correspondingly reduces the amplitude of subsequent oscillations around the new equilibrium position. The variation of torsional stiffness in relaxation dynamics of spider draglines for different excitations is also determined. The experimental result is interpreted in the light of the hierarchical structure of dragline silk.

  2. Structural Modifications for Torsional Vibration Control of Shafting Systems Based on Torsional Receptances

    Directory of Open Access Journals (Sweden)

    Zihao Liu

    2016-01-01

    Full Text Available Torsional vibration of shafts is a very important problem in engineering, in particular in ship engines and aeroengines. Due to their high levels of integration and complexity, it is hard to get their accurate structural data or accurate modal data. This lack of data is unhelpful to vibration control in the form of structural modifications. Besides, many parts in shaft systems are not allowed to be modified such as rotary inertia of a pump or an engine, which is designed for achieving certain functions. This paper presents a strategy for torsional vibration control of shaft systems in the form of structural modifications based on receptances, which does not need analytical or modal models of the systems under investigation. It only needs the torsional receptances of the system, which can be obtained by testing simple auxiliary structure attached to relevant locations of the shaft system and using the finite element model (FEM of the simple structure. An optimization problem is constructed to determine the required structural modifications, based on the actual requirements of modal frequencies and mode shapes. A numerical experiment is set up and the influence of several system parameters is analysed. Several scenarios of constraints in practice are considered. The numerical simulation results demonstrate the effectiveness of this method and its feasibility in solving torsional vibration problems in practice.

  3. Accuracy and precision of protein-ligand interaction kinetics determined from chemical shift titrations

    Energy Technology Data Exchange (ETDEWEB)

    Markin, Craig J.; Spyracopoulos, Leo, E-mail: leo.spyracopoulos@ualberta.ca [University of Alberta, Department of Biochemistry (Canada)

    2012-12-15

    NMR-monitored chemical shift titrations for the study of weak protein-ligand interactions represent a rich source of information regarding thermodynamic parameters such as dissociation constants (K{sub D}) in the micro- to millimolar range, populations for the free and ligand-bound states, and the kinetics of interconversion between states, which are typically within the fast exchange regime on the NMR timescale. We recently developed two chemical shift titration methods wherein co-variation of the total protein and ligand concentrations gives increased precision for the K{sub D} value of a 1:1 protein-ligand interaction (Markin and Spyracopoulos in J Biomol NMR 53: 125-138, 2012). In this study, we demonstrate that classical line shape analysis applied to a single set of {sup 1}H-{sup 15}N 2D HSQC NMR spectra acquired using precise protein-ligand chemical shift titration methods we developed, produces accurate and precise kinetic parameters such as the off-rate (k{sub off}). For experimentally determined kinetics in the fast exchange regime on the NMR timescale, k{sub off} {approx} 3,000 s{sup -1} in this work, the accuracy of classical line shape analysis was determined to be better than 5 % by conducting quantum mechanical NMR simulations of the chemical shift titration methods with the magnetic resonance toolkit GAMMA. Using Monte Carlo simulations, the experimental precision for k{sub off} from line shape analysis of NMR spectra was determined to be 13 %, in agreement with the theoretical precision of 12 % from line shape analysis of the GAMMA simulations in the presence of noise and protein concentration errors. In addition, GAMMA simulations were employed to demonstrate that line shape analysis has the potential to provide reasonably accurate and precise k{sub off} values over a wide range, from 100 to 15,000 s{sup -1}. The validity of line shape analysis for k{sub off} values approaching intermediate exchange ({approx}100 s{sup -1}), may be facilitated by

  4. Ultrasonographic features of prenatal testicular torsion: Case report

    Directory of Open Access Journals (Sweden)

    Elif Ağaçayak

    2013-01-01

    Full Text Available Although prenatal testicular torsion (PNTT is rarely observed,it is an important condition that can cause bilateralvanishing testis. Generally, PNTT cases observed asextravaginal torsion and treatment is emergency surgicalop-eration. In this article, 39 week presented a case diagnosedin the prenatal testicular torsion. PNTT diagnosiswas confirmed by Doppler ultrasonography and emergencysurgery was performed. Extravaginal left testiculartorsion gangrene and necrosis of the testis was observedin the operation. Left orchiectomy was performed andintrauter-ine ultrasonographic diagnosis was found to becorrect.Key words: Testicular torsion, prenatal diagnosis, features,ultrasonography

  5. An extrapolation scheme for solid-state NMR chemical shift calculations

    Science.gov (United States)

    Nakajima, Takahito

    2017-06-01

    Conventional quantum chemical and solid-state physical approaches include several problems to accurately calculate solid-state nuclear magnetic resonance (NMR) properties. We propose a reliable computational scheme for solid-state NMR chemical shifts using an extrapolation scheme that retains the advantages of these approaches but reduces their disadvantages. Our scheme can satisfactorily yield solid-state NMR magnetic shielding constants. The estimated values have only a small dependence on the low-level density functional theory calculation with the extrapolation scheme. Thus, our approach is efficient because the rough calculation can be performed in the extrapolation scheme.

  6. The torsional barriers of two equivalent methyl internal rotations in 2,5-dimethylfuran investigated by microwave spectroscopy

    Science.gov (United States)

    Van, Vinh; Bruckhuisen, Jonas; Stahl, Wolfgang; Ilyushin, Vadim; Nguyen, Ha Vinh Lam

    2018-01-01

    The microwave spectrum of 2,5-dimethylfuran was recorded using two pulsed molecular jet Fourier transform microwave spectrometers which cover the frequency range from 2 to 40 GHz. The internal rotations of two equivalent methyl tops with a barrier height of approximately 439.15 cm-1 introduce torsional splittings of all rotational transitions in the spectrum. For the spectral analysis, two different computer programs were applied and compared, the PAM-C2v-2tops code based on the principal axis method which treats several torsional states simultaneously, and the XIAM code based on the combined axis method, yielding accurate molecular parameters. The experimental work was supplemented by quantum chemical calculations. Two-dimensional potential energy surfaces depending on the torsional angles of both methyl groups were calculated and parametrized.

  7. Torsion limits from t t macr production at the LHC

    Science.gov (United States)

    de Almeida, F. M. L.; de Andrade, F. R.; do Vale, M. A. B.; Nepomuceno, A. A.

    2018-04-01

    Torsion models constitute a well-known class of extended quantum gravity models. In this work, one investigates the phenomenological consequences of a torsion field interacting with top quarks at the LHC. A torsion field could appear as a new heavy state characterized by its mass and couplings to fermions. This new state would form a resonance decaying into a top antitop pair. The latest ATLAS t t ¯ production results from LHC 13 TeV data are used to set limits on torsion parameters. The integrated luminosity needed to observe torsion resonance at the next LHC upgrades are also evaluated, considering different values for the torsion mass and its couplings to Standard Model fermions. Finally, prospects for torsion exclusion at the future LHC phases II and III are obtained using fast detector simulations.

  8. Torsion of the vermiform appendix: A case report | Wani | Internet ...

    African Journals Online (AJOL)

    Torsion of the vermiform appendix is a rare condition with few cases reported in the literature. Various factors predispose to torsion. Various factors predispose to torsion. We report a case of primary torsion of the vermiform appendix. The clinical presentation was indistinguishable from acute appendicitis and the diagnosis ...

  9. Gallbladder torsion. Case report

    DEFF Research Database (Denmark)

    Brasso, K; Rasmussen, O V

    1991-01-01

    Gallbladder torsion is a rare surgical emergency occurring primarily in elderly women. The anatomical background is a variation in the attachment of the gallbladder to the inferior margin of the liver. Increasing life span will probably lead to an increasing number of cases, and gallbladder torsion...... must be kept in mind in patients with sudden onset of pain in the upper right quadrant, nausea, vomiting, and a palpable mass. None of the laboratory routines or non-invasive examinations enables one to make the right preoperative diagnosis. Treatment is cholecystectomy. Promptly treated, the prognosis...

  10. Krukenberg Tumor: A Rare Cause of Ovarian Torsion

    Directory of Open Access Journals (Sweden)

    Sameer Sandhu

    2012-01-01

    Full Text Available Ovarian torsion is the fifth most common gynecological surgical emergency. Ovarian torsion is usually associated with a cyst or a tumor, which is typically benign. The most common is mature cystic teratoma. We report the case of a 43-year-old woman who came to the Emergency Department with rare acute presentation of bilateral Krukenberg tumors, due to unilateral ovarian torsion. In this case report, we highlight the specific computed tomography (CT features of ovarian torsion and demonstrate the unique radiological findings on CT imaging. Metastasis to the ovary is not rare and 5 to 10% of all ovarian malignancies are metastatic. The stomach is the common primary site in most Krukenberg tumors (70%; an acute presentation of metastatic Krukenberg tumors with ovarian torsion is rare and not previously reported in radiology literature.

  11. Hydroxyl free radical production during torsional phacoemulsification.

    Science.gov (United States)

    Aust, Steven D; Hebdon, Thomas; Humbert, Jordan; Dimalanta, Ramon

    2010-12-01

    To quantitate free radical generation during phacoemulsification using an ultrasonic phacoemulsification device that includes a torsional mode and evaluate tip designs specific to the torsional mode. Chemistry and Biochemistry Department, Utah State University, Logan, Utah, USA. Experimental study. Experiments were performed using the Infiniti Vision System and OZil handpiece. Hydroxyl radical concentrations in the aspirated irrigation solution during torsional phacoemulsification were quantitated as nanomolar malondialdehyde (nM MDA) and determined spectrophotometrically using the deoxyribose assay. The mean free radical production during phacoemulsification with torsional modality at 100% amplitude was 30.1 nM MDA ± 5.1 (SD) using a 0.9 mm 45-degree Kelman tapered ABS tip. With other tip designs intended for use with the torsional modality, free radical production was further reduced when fitted with the 0.9 mm 45-degree Kelman mini-flared ABS tip (13.2 ± 5.6 nM MDA) or the 0.9 mm 45-degree OZil-12 mini-flared ABS tip (14.3 ± 6.7 nM MDA). Although the measurements resulting from the use of the latter 2 tips were not statistically significantly different (P ≈ .25), they were different from those of the tapered tip (P<.0001). The MDA concentration in the aspirated irrigation solution using the torsional modality was approximately one half that reported for the handpiece's longitudinal modality in a previous study using the same bent-tip design (Kelman tapered, P<.0001). The level of MDA was further reduced approximately one half with torsional-specific tips. Copyright © 2010 ASCRS and ESCRS. Published by Elsevier Inc. All rights reserved.

  12. Experimental and DFT evaluation of the 1H and 13C NMR chemical shifts for calix[4]arenes

    Science.gov (United States)

    Guzzo, Rodrigo N.; Rezende, Michelle Jakeline Cunha; Kartnaller, Vinicius; Carneiro, José Walkimar de M.; Stoyanov, Stanislav R.; Costa, Leonardo Moreira da

    2018-04-01

    The density functional theory is employed to determine the efficiency of 11 exchange-correlation (XC) functionals to compute the 1H and 13C NMR chemical shifts of p-tert-butylcalix[4]arene (ptcx4, R1 = C(CH3)3) and congeners using the 6-31G(d,p) basis set. The statistical analysis shows that B3LYP, B3PW91 and PBE1PBE are the best XC functionals for the calculation of 1H chemical shifts. Moreover, the best results for the 13C chemical shifts are obtained using the LC-WPBE, M06-2X and wB97X-D functionals. The performance of these XC functionals is tested for three other calix[4]arenes: p-sulfonic acid calix[4]arene (sfxcx4 - R1 = SO3H), p-nitro-calix[4]arene (ncx4, R1 = NO2) and calix[4]arene (cx4 - R1 = H). For 1H chemical shifts B3LYP, B3PW91 and PBE1PBE yield similar results, although B3PW91 shows more consistency in the calculated error for the different structures. For 13C NMR chemical shifts, the XC functional that stood out as best is LC-WPBE. Indeed, the three functionals selected for each of 1H and 13C show good accuracy and can be used in future studies involving the prediction of 1H and 13C chemical shifts for this type of compounds.

  13. Heat production: Longitudinal versus torsional phacoemulsification.

    Science.gov (United States)

    Han, Young Keun; Miller, Kevin M

    2009-10-01

    To compare the heat production of longitudinal versus torsional phacoemulsification under strict laboratory test conditions. Department of Ophthalmology, David Geffen School of Medicine at UCLA, and Jules Stein Eye Institute, Los Angeles, California, USA. Two Infiniti phacoemulsification handpieces were inserted into silicone test chambers filled with a balanced salt solution and imaged serially using a thermal camera. Incision compression was simulated by suspending 25.3 g weights from the silicone chambers. To simulate occlusion of the phacoemulsification tip, the aspiration line was clamped. Peak temperatures were measured 0, 10, 30, 60, and 120 seconds after the commencement of continuous ultrasound power. The 2 handpieces, operating exclusively in longitudinal or torsional modes, were compared 3 ways: (1) using the same power displayed on the instrument console, (2) using identical stroke lengths, and (3) using the same applied energy, a product of stroke length and frequency. For all 3 comparisons, torsional phacoemulsification resulted in lower temperatures at each time point. At the same displayed power setting, the scenario most familiar to cataract surgeons, longitudinal phacoemulsification elevated temperatures up to 41.5 degrees C more than torsional phacoemulsification. Torsional phacoemulsification generated less heat than longitudinal phacoemulsification in all 3 comparison tests. Lower operating temperatures indicate lower heat generation within the same volume of fluid, and this may provide additional thermal protection during cataract surgery.

  14. Investigation of DOTA-Metal Chelation Effects on the Chemical Shift of 129 Xe

    Energy Technology Data Exchange (ETDEWEB)

    Jeong, K; Slack, CC; Vassiliou, CC; Dao, P; Gomes, MD; Kennedy, DJ; Truxal, AE; Sperling, LJ; Francis, MB; Wemmer, DE; Pines, A

    2015-09-17

    Recent work has shown that xenon chemical shifts in cryptophane-cage sensors are affected when tethered chelators bind to metals. Here in this paper, we explore the xenon shifts in response to a wide range of metal ions binding to diastereomeric forms of 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid (DOTA) linked to cryptophane-A. The shifts induced by the binding of Ca2+, Cu2+, Ce3+, Zn2+, Cd2+, Ni2+, Co2+, Cr2+, Fe3+, and Hg2+ are distinct. In addition, the different responses of the diastereomers for the same metal ion indicate that shifts are affected by partial folding with a correlation between the expected coordination number of the metal in the DOTA complex and the chemical shift of 129Xe. Lastly, these sensors may be used to detect and quantify many important metal ions, and a better understanding of the basis for the induced shifts could enhance future designs.

  15. Pressure-dependent {sup 13}C chemical shifts in proteins: origins and applications

    Energy Technology Data Exchange (ETDEWEB)

    Wilton, David J. [University of Sheffield, Department of Molecular Biology and Biotechnology (United Kingdom); Kitahara, Ryo [Ritsumeikan University, College of Pharmaceutical Sciences (Japan); Akasaka, Kazuyuki [Kinki University, Department of Biotechnological Science, School of Biology-Oriented Science and Technology (Japan); Williamson, Mike P. [University of Sheffield, Department of Molecular Biology and Biotechnology (United Kingdom)], E-mail: m.williamson@sheffield.ac.uk

    2009-05-15

    Pressure-dependent {sup 13}C chemical shifts have been measured for aliphatic carbons in barnase and Protein G. Up to 200 MPa (2 kbar), most shift changes are linear, demonstrating pressure-independent compressibilities. CH{sub 3}, CH{sub 2} and CH carbon shifts change on average by +0.23, -0.09 and -0.18 ppm, respectively, due to a combination of bond shortening and changes in bond angles, the latter matching one explanation for the {gamma}-gauche effect. In addition, there is a residue-specific component, arising from both local compression and conformational change. To assess the relative magnitudes of these effects, residue-specific shift changes for protein G were converted into structural restraints and used to calculate the change in structure with pressure, using a genetic algorithm to convert shift changes into dihedral angle restraints. The results demonstrate that residual {sup 13}C{alpha} shifts are dominated by dihedral angle changes and can be used to calculate structural change, whereas {sup 13}C{beta} shifts retain significant dependence on local compression, making them less useful as structural restraints.

  16. Comparison of torsional and longitudinal modes using phacoemulsification parameters.

    Science.gov (United States)

    Rekas, Marek; Montés-Micó, Robert; Krix-Jachym, Karolina; Kluś, Adam; Stankiewicz, Andrzej; Ferrer-Blasco, Teresa

    2009-10-01

    To compare phacoemulsification parameters of torsional and longitudinal ultrasound modes. Ophthalmology Department, Military Health Service Institute, Warsaw, Poland. This prospective study evaluated eyes 1, 7, and 30 days after phacoemulsification with an Infiniti Vision System using the torsional or longitudinal ultrasound (US) mode. Cataract classification was according to the Lens Opacities Classification System II. Nucleus fragmentation was by the phaco-chop and quick-chop methods. Primary outcome measures were phaco time, mean phaco power, mean torsional amplitude, and aspiration time. Total energy, defined as cumulative dissipated energy (CDE) x aspiration time, and the effective coefficient, defined as aspiration time/phaco time, were also calculated. Four hundred eyes were evaluated. The CDE was statistically significantly lower in the torsional mode for nucleus grades I, II, and III (P.05). Aspiration time was statistically significantly shorter in the torsional mode than in the longitudinal mode for nucleus grades III and IV (P<.05). Total energy was significantly lower in the torsional mode for all nucleus densities (P<.05). The effective coefficient was significantly lower in the longitudinal mode except for nucleus grade I (P<.05). Torsional phacoemulsification was more effective than longitudinal phacoemulsification in the amount of applied fluid and the quantity of US energy expended. With the torsional method, it was possible to maintain a constant ratio of amount of fluid flow to quantity of US energy used, regardless of nucleus density.

  17. Ultimate Strength of Ship Hulls under Torsion

    DEFF Research Database (Denmark)

    Paik, Jeom Kee; Thayamballi, Anil K.; Pedersen, Preben Terndrup

    2001-01-01

    For a ship hull with large deck openings such as container vessels and some large bulk carriers, the analysis of warping stresses and hatch opening deformations is an essential part of ship structural analyses. It is thus of importance to better understand the ultimate torsional strength characte......For a ship hull with large deck openings such as container vessels and some large bulk carriers, the analysis of warping stresses and hatch opening deformations is an essential part of ship structural analyses. It is thus of importance to better understand the ultimate torsional strength...... characteristics of ships with large hatch openings. The primary aim of the present study is to investigate the ultimate strength characteristics of ship hulls with large hatch openings under torsion. Axial (warping) as well as shear stresses are normally developed for thin-walled beams with open cross sections...... subjected to torsion. A procedure for calculating these stresses is briefly described. As an illustrative example, the distribution and magnitude of warping and shear stresses for a typical container vessel hull cross section under unit torsion is calculated by the procedure. By theoretical and numerical...

  18. Fast Torsional Artificial Muscles from NiTi Twisted Yarns.

    Science.gov (United States)

    Mirvakili, Seyed M; Hunter, Ian W

    2017-05-17

    Torsional artificial muscles made of multiwalled carbon nanotube/niobium nanowire yarns have shown remarkable torsional speed and gravimetric torque. The muscle structure consists of a twisted yarn with half of its length infiltrated with a stimuli-responsive guest material such as paraffin wax. The volumetric expansion of the guest material creates the torsional actuation in the yarn. In the present work, we show that this type of actuation is not unique to wax-infiltrated carbon multiwalled nanotube (MWCNT) or niobium nanowire yarns and that twisted yarn of NiTi alloy fibers also produces fast torsional actuation. By gold-plating half the length of a NiTi twisted yarn and Joule heating it, we achieved a fully reversible torsional actuation of up to 16°/mm with peak torsional speed of 10 500 rpm and gravimetric torque of 8 N·m/kg. These results favorably compare to those of MWCNTs and niobium nanowire yarns.

  19. Wet-Spun Biofiber for Torsional Artificial Muscles.

    Science.gov (United States)

    Mirabedini, Azadeh; Aziz, Shazed; Spinks, Geoffrey M; Foroughi, Javad

    2017-12-01

    The demands for new types of artificial muscles continue to grow and novel approaches are being enabled by the advent of new materials and novel fabrication strategies. Self-powered actuators have attracted significant attention due to their ability to be driven by elements in the ambient environment such as moisture. In this study, we demonstrate the use of twisted and coiled wet-spun hygroscopic chitosan fibers to achieve a novel torsional artificial muscle. The coiled fibers exhibited significant torsional actuation where the free end of the coiled fiber rotated up to 1155 degrees per mm of coil length when hydrated. This value is 96%, 362%, and 2210% higher than twisted graphene fiber, carbon nanotube torsional actuators, and coiled nylon muscles, respectively. A model based on a single helix was used to evaluate the torsional actuation behavior of these coiled chitosan fibers.

  20. Appendicular Torsion

    African Journals Online (AJOL)

    A‑2/103, Shivranjan Towers, Someshwarwadi, Pashan, Pune ‑ 411 008,. Maharashtra, India. E‑mail: spdubhashi@gmail.com. INTRODUCTION. Acute appendicitis presents with pain in right iliac fossa. Torsion of the vermiform appendix, though rare, also presents in a similar fashion, and it is detectable only at operation.[1].

  1. Measurement of tibial torsion by computer tomography

    Energy Technology Data Exchange (ETDEWEB)

    Jend, H.H.; Heller, M.; Dallek, M.; Schoettle, H. (Hamburg Univ. (Germany, F.R.))

    1981-01-01

    A CT procedure for objective measurements of tibial torsion independent of axial rotation in the nearby joints is described. Transverse sections in defined planes of the tibia permit easy calculation of normal and abnormal congenital or posttraumatic angles of torsion. In 69 limbs normal tibial torsion was 40/sup 0/+-9/sup 0/. In a series of 42 limbs with complicated healing of a fracture of both bones of the leg it is shown that tibial maltorsion is a deformity which in most cases leads to arthrosis of the ankle joint.

  2. Torsion of wandering spleen and distal pancreas

    International Nuclear Information System (INIS)

    Sheflin, J.R.; Lee, C.M.; Kretchmar, K.A.

    1984-01-01

    Wandering spleen is the term applied to the condition in which a long pedicle allows the spleen to lie in an abnormal location. Torsion of a wandering spleen is an unusual cause of an acute abdomen and is rarely diagnosed preoperatively. Associated torsion of the distal pancreas is even more uncommon. The authors describe a patient with torsion of a wandering spleen and distal pancreas, who was correctly diagnosed, and define the merits of the imaging methods used. The initial examination should be 99 /sup m/Tc-sulfur colloid liner-spleen scanning

  3. Measurement of tibial torsion by computer tomography

    International Nuclear Information System (INIS)

    Jend, H.-H.; Heller, M.; Dallek, M.; Schoettle, H.

    1981-01-01

    A CT procedure for objective measurements of tibial torsion independent of axial rotation in the nearby joints is described. Transverse sections in defined planes of the tibia permit easy calculation of normal and abnormal congenital or posttraumatic angles of torsion. In 69 limbs normal tibial torsion was 40 0 +-9 0 . In a series of 42 limbs with complicated healing of a fracture of both bones of the leg it is shown that tibial maltorsion is a deformity which in most cases leads to arthrosis of the ankle joint. (Auth.)

  4. Spin-echo based diagonal peak suppression in solid-state MAS NMR homonuclear chemical shift correlation spectra

    Science.gov (United States)

    Wang, Kaiyu; Zhang, Zhiyong; Ding, Xiaoyan; Tian, Fang; Huang, Yuqing; Chen, Zhong; Fu, Riqiang

    2018-02-01

    The feasibility of using the spin-echo based diagonal peak suppression method in solid-state MAS NMR homonuclear chemical shift correlation experiments is demonstrated. A complete phase cycling is designed in such a way that in the indirect dimension only the spin diffused signals are evolved, while all signals not involved in polarization transfer are refocused for cancellation. A data processing procedure is further introduced to reconstruct this acquired spectrum into a conventional two-dimensional homonuclear chemical shift correlation spectrum. A uniformly 13C, 15N labeled Fmoc-valine sample and the transmembrane domain of a human protein, LR11 (sorLA), in native Escherichia coli membranes have been used to illustrate the capability of the proposed method in comparison with standard 13C-13C chemical shift correlation experiments.

  5. Torsional malalignment, how much significant in the trochanteric fractures?

    Science.gov (United States)

    Kim, Tae Young; Lee, Yong Beom; Chang, Jun Dong; Lee, Sang Soo; Yoo, Jae Hyun; Chung, Kook Jin; Hwang, Ji Hyo

    2015-11-01

    The rotational alignment is definitely important in the long bones such as tibias and femurs. We also predict the importance of rotational alignment in the trochanteric fractures. So we measured torsional malalignment in trochanteric fracture and anlaysed their risk factors and their clinical significance. A total of 109 inpatients who had undergone internal fixation following trochanteric fracture and a postoperative pelvic CT scan between 2008 and 2013, with at least one year follow-up, were selected. Factors that affect torsional malalignment, such as age, gender, fracture stability, injured area, operative time, time of surgery after admission, and ASA status, were investigated. Factors that affect the patients' clinical results in malrotation, including ambulation time after surgery, postoperative complication rates, pain assessment of VAS one year postoperatively and Koval score, were also investigated. Of the 109 subjects, torsional malalignment was observed in 28 (25.7%) subjects with a mean torsional malalignment angle of 20.7° (range: -31.2° to 27.1°). Torsional malalignment risk factors were fracture stability (p=0.021) and operative time (p=0.043). In terms of the time to ambulation after surgery, the postoperative complication rates, and the VAS and Koval scores at one year postoperatively, no statistically significant difference was observed between the torsional malalignment patients and the non-deformity patients. In this study, 25.7% of the patients who had undergone internal fixation following trochanteric fracture experienced torsional malalignment. Major factors of the torsional malalignment were an unstable fracture and the consequent delay in the operative time. But the torsional malalignment was deemed to have no effect on clinical results. Copyright © 2015 Elsevier Ltd. All rights reserved.

  6. Simultaneous acute appendicitis with right testicular torsion

    Directory of Open Access Journals (Sweden)

    Tanveer Akhtar

    2012-01-01

    Full Text Available We present a child with both acute appendicitis and torsion of the right testis presenting at the same time. Testicular torsion possibly occurring due to vomiting in acute appendicitis so far has not been reported in the literature.

  7. Physical basis of the effect of hemoglobin on the 31P NMR chemical shifts of various phosphoryl compounds

    International Nuclear Information System (INIS)

    Kirk, K.; Kuchel, P.W.

    1988-01-01

    The marked difference between the intra- and extracellular 31 P NMR chemical shifts of various phosphoryl compounds when added to a red cell suspension may be largely understood in terms of the effects of hemoglobin on the 31 P NMR chemical shifts. The presence of [oxy- or (carbonmonoxy)-] hemoglobin inside the red cell causes the bulk magnetic susceptibility of the cell cytoplasm to be significantly less than that of the external solution. This difference is sufficient to account for the difference in the intra- and extracellular chemical shifts of the two phosphate esters trimethyl phosphate and triethyl phosphate. However, in the case of the compounds dimethyl methylphosphonate, diethyl methylphosphonate, and trimethylphosphine oxide as well as the hypophosphite, phenylphosphinate, and diphenylphosphinate ions, hemoglobin exerts an additional, much larger, effect, causing the 31 P NMR resonances to shift to lower frequency in a manner that cannot be accounted for in terms of magnetic susceptibility. Lysozyme is a protein structurally unrelated to hemoglobin and was shown to cause similar shifts to lower frequency of the resonances of these six compounds; this suggests that the mechanism may involve a property of proteins in general and not a specific property of hemoglobin. The effect of different solvents on the chemical shifts of the eight phosphoryl compounds provided an insight into the possible physical basis of the effect. It is proposed that, in addition to magnetic susceptibility effects, hemoglobin exerts its influence on phosphoryl chemical shifts by disrupting the hydrogen bonding of the phosphoryl group to solvent water

  8. Some torsion potentials

    Energy Technology Data Exchange (ETDEWEB)

    Grundberg, J; Lindstrom, U

    1986-10-01

    Using the notion of torsion potentials, the duality between antisymmetric tensor fields and scalar fields is discussed. First-order actions with these fields, the connection and the metric as independent variables are presented.

  9. A new hybrid longitudinal–torsional magnetostrictive ultrasonic transducer

    International Nuclear Information System (INIS)

    Karafi, Mohammad Reza; Hojjat, Yousef; Sassani, Farrokh

    2013-01-01

    In this paper, a novel hybrid longitudinal–torsional magnetostrictive ultrasonic transducer (HL–TMUT) is introduced. The transducer is composed of a magnetostrictive exponential horn and a stainless steel tail mass. In this transducer a spiral magnetic field made up of longitudinal and circumferential magnetic fields is applied to the magnetostrictive horn. As a result, the magnetostrictive horn oscillates simultaneously both longitudinally and torsionally in accordance with the Joule and Wiedemann effects. The magnetostrictive exponential horn is designed in such a manner that it has the same longitudinal and torsional resonant frequency. It is made up of ‘2V Permendur’, which has isotropic magnetic properties. The differential equations of the torsional and longitudinal vibration of the horn are derived, and a HL–TMUT is designed with a resonant frequency of 20 573 Hz. The natural frequency and mode shapes of the transducer are considered theoretically and numerically. The experimental results show that this transducer resonates torsionally and longitudinally with frequencies of 20 610 Hz and 20 830 Hz respectively. The maximum torsional displacement is 1.5 mrad m −1 and the maximum longitudinal displacement is 0.6 μm. These are promising features for industrial applications. (paper)

  10. Correlations of the chemical shift on fasly rotating biological solids by means of NMR spectroscopy; Korrelationen der chemischen Verschiebung an schnell rotierenden biologischen Festkoerpern mittels NMR-Spektroskopie

    Energy Technology Data Exchange (ETDEWEB)

    Herbst, Christian

    2010-04-27

    The basic aim of the thesis was the development and improvement of homo- and heteronuclear feedback sequences for the generation of correlation spectra of the chemical shift. In a first step the possibility of the acquisition of {sup 13}C-{sup 13} correlation spectra of the chemical shift by means of inversion pulses with low RF power factor was studied. Furthermore it was shown that broad-band phase-modulated inversion and universal rotational pulses can be constructed by means of global optimization procedures like the genetic algorithms under regardment of the available RF field strength. By inversion, universal rotational, and 360 pulses as starting values of the optimization efficient homonuclear CN{sub n}{sup {nu}} and RN{sub n}{sup {nu}} mixing sequences as well as heteronuclear RN{sub n}{sup {nu}{sub s},{nu}{sub k}} feedback sequences were generated. The satisfactory power of the numerically optimized sequences was shown by means of the simulation as well by means of correlation experiments of the chemical shift of L-histidine, L-arginine, and the (CUG){sub 97}-RNA. This thesis deals furthermore with the possibility to acquire simultaneously different signals with several receivers. By means of numerically optimized RN{sub n}{sup {nu}{sub s},{nu}{sub k}} pulse sequences both {sup 15}N-{sup 13}C and {sup 13}C-{sup 15}N correlation spectra were simultaneously generated. Furthermore it could be shown that the simultaneous acquisition of 3D-{sup 15}N-{sup 13}C-{sup 13}C and {sup 13}C-{sup 15}N-({sup 1}H)-{sup 1}H correlation spectra is possible. By this in only one measurement process resonance assignments can be met and studies of the global folding performed. A further application of several receivers is the simultaneous acquisition of CHHC, NHHN, NHHC, as well as CHHN spectra. By such experiments it is possible to characterize the hydrogen-bonding pattern and the glycosidic torsion angle {sup {chi}} in RNA. This was demonstrated by means of the (CUG){sub 97

  11. Appendicular Torsion | Dubhashi | Nigerian Journal of Surgery

    African Journals Online (AJOL)

    . It can be primary or secondary. This is a case report of 52-year-old female with 180° anti-clockwise rotation of the appendix. Torsion can further leads to strangulation and infarction of the organ. Appendicular torsion could be included in the ...

  12. Torsional Vibration of a Shafting System under Electrical Disturbances

    Directory of Open Access Journals (Sweden)

    Ling Xiang

    2012-01-01

    Full Text Available Torsional vibration responses of a nonlinear shafting system are studied by a modified Riccati torsional transfer matrix combining with the Newmark-β method. Firstly, the system is modeled as a chain consisting of an elastic spring with concentrated mass points, from which a multi-segment lumped mass model is established. Secondly, accumulated errors are eliminated from the eigenfrequencies and responses of the system's torsional vibration by this newly developed procedure. The incremental transfer matrix method, combining the modified Riccati torsional transfer matrix with Newmark-β method, is further applied to solve the dynamical equations for the torsional vibration of the nonlinear shafting system. Lastly, the shafting system of a turbine-generator is employed as an illustrating example, and simulation analysis has been performed on the transient responses of the shaft's torsional vibrations during typical power network disturbances, such as three-phase short circuit, two-phase short circuit and asynchronous juxtaposition. The results validate the present method and are instructive for the design of a turbo-generator shaft.

  13. Pseudotopological quasilocal energy of torsion gravity

    Science.gov (United States)

    Ko, Sheng-Lan; Lin, Feng-Li; Ning, Bo

    2017-08-01

    Torsion gravity is a natural extension to Einstein gravity in the presence of fermion matter sources. In this paper we adopt Wald's covariant method of calculating the Noether charge to construct the quasilocal energy of the Einstein-Cartan-fermion system, and find that its explicit expression is formally independent of the coupling constant between the torsion and axial current. This seemingly topological nature is unexpected and is reminiscent of the quantum Hall effect and topological insulators. However, a coupling dependence does arise when evaluating it on shell, and thus the situation is pseudotopological. Based on the expression for the quasilocal energy, we evaluate it for a particular solution on the entanglement wedge and find agreement with the holographic relative entropy obtained before. This shows the equivalence of these two quantities in the Einstein-Cartan-fermion system. Moreover, the quasilocal energy in this case is not always positive definite, and thus it provides an example of a swampland in torsion gravity. Based on the covariant Noether charge, we also derive the nonzero fermion effect on the Komar angular momentum. The implications of our results for future tests of torsion gravity in gravitational-wave astronomy are also discussed.

  14. Binding energies and chemical shifts of least bound core electron excitations in cubic Asub(N)Bsub(8-N) semiconductors

    International Nuclear Information System (INIS)

    Bechstedt, F.; Enderlein, R.; Wischnewski, R.

    1981-01-01

    Core electron binding energies Esup(B) with respect to the vacuum level and their chemical shifts are calculated for the least bound core levels of cations and anions of cubic Asub(N)Bsub(8-N) semiconductors. Starting from the HF-binding energy of the free atom absolute values of Esup(B) are obtained by adding core level shifts and relaxation energies. Core level shifts are calculated by means of an electrostatic model with ionic and bond charges according to Phillips' bond charge model. For the calculation of relaxation energies the linear dielectric theory of electronic polarization is applied. Valence and core electrons, and diagonal and non-diagonal screening are taken into account. The theoretical results for chemical shifts of binding energies are compared with experimental values from XPS-measurements corrected by work function data. Good agreement is obtained in all cases within the error limit of about one eV. Chemical and atomic trends of core level shifts, relaxation energies, and binding energies are discussed in terms of changes of atomic and solid state parameters. Chemical shifts and relaxation energies are predicted for various ternary Asub(N)Bsub(8-N) compounds. (author)

  15. Right paratesticular abscess mimicking neonatal testicular torsion ...

    African Journals Online (AJOL)

    U.O. Ezomike

    Abstract. The clinical presentation of neonatal paratesticular abscess may closely resemble that of, neonatal testicular torsion and the use of scrotal ultrasonography to differentiate the two has low, sensitivity. We propose early operative treatment of suspected neonatal testicular torsion to salvage, the testicle in cases of ...

  16. Torsion sensing based on patterned piezoelectric beams

    Science.gov (United States)

    Cha, Youngsu; You, Hangil

    2018-03-01

    In this study, we investigated the sensing characteristics of piezoelectric beams under torsional loads. We used partially patterned piezoelectric beams to sense torsion. In particular, the piezoelectric patches are located symmetrically with respect to the line of the shear center of the beam. The patterned piezoelectric beam is modeled as a slender beam, and its electrical responses are obtained by piezoelectric electromechanical equations. To validate the modeling framework, experiments are performed using a setup that forces pure torsional deformation. Three different geometric configurations of the patterned piezoelectric layer are used for the experiments. The frequency and amplitude of the forced torsional load are systematically varied in order to study the behavior of the piezoelectric sensor. Experimental results demonstrate that two voltage outputs of the piezoelectric beam are approximately out of phase with identical amplitude. Moreover, the length of the piezoelectric layers has a significant influence on the sensing properties. Our theoretical predictions using the model support the experimental findings.

  17. Adnexal torsion in 6 years old girl

    International Nuclear Information System (INIS)

    Plachkov, I.; Tzvetankov, K.; Dimova, M.; Dobreva, Tz.; Hadjidekov, G.

    2012-01-01

    MRI and US findings in Ovarian torsion in a premenarcheal girl are described. Adnexal torsion is an uncommon cause of severe lower abdominal pain in young women (mean age is 10-11), and in 50% of cases such symptoms are observed in pre-menarchal females. However, adnexal torsion should be considered in all premenarcheal girls admitted with acute abdominal pain and evidence of an ovarian mass. Accurate imaging is crucial after onset of early clinical symptoms to confirm the diagnosis and to preserve the viability of the affected ovary. A pelvic ovoid mass was visualised on ultrasound, suggesting several hypothesis -cystic mass, ovarian torsion, dermoid. Magnetic resonance imaging visualized edematous ovary enlargement and the presence of multiple follicules at the periphery due to congestion from the twisted vascular pedicule. Smooth wail thickening of the partially necrotic. Twisted ovary was seen in the subacute phase, which has been confirmed during laparoscopy. CT was not considered in this 6 years old girl due to ionizing radiation. (authors)

  18. Torsion and geometrostasis in covariant superstrings

    Energy Technology Data Exchange (ETDEWEB)

    Zachos, C.

    1985-01-01

    The covariant action for freely propagating heterotic superstrings consists of a metric and a torsion term with a special relative strength. It is shown that the strength for which torsion flattens the underlying 10-dimensional superspace geometry is precisely that which yields free oscillators on the light cone. This is in complete analogy with the geometrostasis of two-dimensional sigma-models with Wess-Zumino interactions. 13 refs.

  19. Torsion and geometrostasis in covariant superstrings

    International Nuclear Information System (INIS)

    Zachos, C.

    1985-01-01

    The covariant action for freely propagating heterotic superstrings consists of a metric and a torsion term with a special relative strength. It is shown that the strength for which torsion flattens the underlying 10-dimensional superspace geometry is precisely that which yields free oscillators on the light cone. This is in complete analogy with the geometrostasis of two-dimensional sigma-models with Wess-Zumino interactions. 13 refs

  20. experimental and analytical comparison of torsion, bending moment

    African Journals Online (AJOL)

    HOD

    In structural analysis and design, the effects of torsion are usually neglected ... bending and torsion, using these codes and experimental work; and validates the ..... [7] Kharagpur, I. Structural Analysis: Civil Engineering. Course Material (Vol.

  1. Muscular Basis of Whisker Torsion in Mice and Rats.

    Science.gov (United States)

    Haidarliu, Sebastian; Bagdasarian, Knarik; Shinde, Namrata; Ahissar, Ehud

    2017-09-01

    Whisking mammals move their whiskers in the rostrocaudal and dorsoventral directions with simultaneous rolling about their long axes (torsion). Whereas muscular control of the first two types of whisker movement was already established, the anatomic muscular substrate of the whisker torsion remains unclear. Specifically, it was not clear whether torsion is induced by asymmetrical operation of known muscles or by other largely unknown muscles. Here, we report that mystacial pads of newborn and adult rats and mice contain oblique intrinsic muscles (OMs) that connect diagonally adjacent vibrissa follicles. Each of the OMs is supplied by a cluster of motor end plates. In rows A and B, OMs connect the ventral part of the rostral follicle with the dorsal part of the caudal follicle. In rows C-E, in contrast, OMs connect the dorsal part of the rostral follicle to the ventral part of the caudal follicle. This inverse architecture is consistent with previous behavioral observations [Knutsen et al.: Neuron 59 (2008) 35-42]. In newborn mice, torsion occurred in irregular single twitches. In adult anesthetized rats, microelectrode mediated electrical stimulation of an individual OM that is coupled with two adjacent whiskers was sufficient to induce a unidirectional torsion of both whiskers. Torsional movement was associated with protracting movement, indicating that in the vibrissal system, like in the ocular system, torsional movement is mechanically coupled to horizontal and vertical movements. This study shows that torsional whisker rotation is mediated by specific OMs whose morphology and attachment sites determine rotation direction and mechanical coupling, and motor innervation determines rotation dynamics. Anat Rec, 300:1643-1653, 2017. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  2. Teenage testicular torsion. | Onuigbo | International Journal of ...

    African Journals Online (AJOL)

    Aim: To study testicular torsion in teenagers in the Igbo community. Method: A retrospective study was carried out as regards requests for pathological examination of specimens received at a Regional Reference Laboratory based in Enugu. Results: Over a period of 30 years, 28 surgical specimens of testicular torsion in ...

  3. Fragment-based {sup 13}C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods

    Energy Technology Data Exchange (ETDEWEB)

    Hartman, Joshua D.; Beran, Gregory J. O., E-mail: gregory.beran@ucr.edu [Department of Chemistry, University of California, Riverside, California 92521 (United States); Monaco, Stephen; Schatschneider, Bohdan [The Pennsylvania State University, The Eberly Campus, 2201 University Dr, Lemont Furnace, Pennsylvania 15456 (United States)

    2015-09-14

    We assess the quality of fragment-based ab initio isotropic {sup 13}C chemical shift predictions for a collection of 25 molecular crystals with eight different density functionals. We explore the relative performance of cluster, two-body fragment, combined cluster/fragment, and the planewave gauge-including projector augmented wave (GIPAW) models relative to experiment. When electrostatic embedding is employed to capture many-body polarization effects, the simple and computationally inexpensive two-body fragment model predicts both isotropic {sup 13}C chemical shifts and the chemical shielding tensors as well as both cluster models and the GIPAW approach. Unlike the GIPAW approach, hybrid density functionals can be used readily in a fragment model, and all four hybrid functionals tested here (PBE0, B3LYP, B3PW91, and B97-2) predict chemical shifts in noticeably better agreement with experiment than the four generalized gradient approximation (GGA) functionals considered (PBE, OPBE, BLYP, and BP86). A set of recommended linear regression parameters for mapping between calculated chemical shieldings and observed chemical shifts are provided based on these benchmark calculations. Statistical cross-validation procedures are used to demonstrate the robustness of these fits.

  4. Dynamics of continuous medium in space with torsion

    International Nuclear Information System (INIS)

    Krechet, V.G.

    1985-01-01

    In frames of Einstein-Cartan gravitation theory general properties of continuous media dynamics using description formalism of continuous medium steam-line congruence geometry are investigated. Raichaudhuri type equations in space with torsion applied to study the problem of singularities in gravitation theory are derived. It is shown that space-time torsion tensor trace may immediately affect volumetric autoparallel divergence and torsion pseudo trace - rotation of continuous medium steam-line congruences. Using formalism considered metrics of homogeneous rotation nonstationary cosmological model is determined and investigated

  5. Unusual cause of acute abdominal pain in a postmenopausal woman: adnexal torsion

    Directory of Open Access Journals (Sweden)

    Alper Biler

    2016-03-01

    Full Text Available Adnexal torsion is an infrequent but significant cause of acute lower abdominal pain in women. While adnexal torsion is generally considered in premenopausal women presenting with acute abdominal pain and a pelvic mass, it is a rare cause of acute abdominal pain during postmenopausal period. The diagnosis of adnexal torsion is often challenging due to nonspesific clinical, laboratory and physical examination findings. Causes of adnexal torsion is also different in premenopausal and postmenopausal women. While a simple functional cyst is often the cause of torsion in premenopausal women, it is more rarely the cause in postmenopausal women. Adnexal torsion is a surgical emergency. The surgery of adnexal torsion is performed either via conventional exploratory laparotomy or laparoscopic surgery. Adnexal torsion in postmenopausal women should be considered not only in the setting of sudden onset pain, but also in long-term abdominal discomfort. In this article, we presented a case with adnexal torsion that rarely cause acute abdominal pain in postmenopausal women. [Cukurova Med J 2016; 41(1.000: 167-170

  6. Carbon 13 nuclear magnetic resonance chemical shifts empiric calculations of polymers by multi linear regression and molecular modeling

    International Nuclear Information System (INIS)

    Da Silva Pinto, P.S.; Eustache, R.P.; Audenaert, M.; Bernassau, J.M.

    1996-01-01

    This work deals with carbon 13 nuclear magnetic resonance chemical shifts empiric calculations by multi linear regression and molecular modeling. The multi linear regression is indeed one way to obtain an equation able to describe the behaviour of the chemical shift for some molecules which are in the data base (rigid molecules with carbons). The methodology consists of structures describer parameters definition which can be bound to carbon 13 chemical shift known for these molecules. Then, the linear regression is used to determine the equation significant parameters. This one can be extrapolated to molecules which presents some resemblances with those of the data base. (O.L.). 20 refs., 4 figs., 1 tab

  7. Cα and Cβ Carbon-13 Chemical Shifts in Proteins From an Empirical Database

    International Nuclear Information System (INIS)

    Iwadate, Mitsuo; Asakura, Tetsuo; Williamson, Michael P.

    1999-01-01

    We have constructed an extensive database of 13C Cα and Cβ chemical shifts in proteins of solution, for proteins of which a high-resolution crystal structure exists, and for which the crystal structure has been shown to be essentially identical to the solution structure. There is no systematic effect of temperature, reference compound, or pH on reported shifts, but there appear to be differences in reported shifts arising from referencing differences of up to 4.2 ppm. The major factor affecting chemical shifts is the backbone geometry, which causes differences of ca. 4 ppm between typical α- helix and β-sheet geometries for Cα, and of ca. 2 ppm for Cβ. The side-chain dihedral angle χ1 has an effect of up to 0.5 ppm on the Cα shift, particularly for amino acids with branched side-chains at Cβ. Hydrogen bonding to main-chain atoms has an effect of up to 0.9 ppm, which depends on the main- chain conformation. The sequence of the protein and ring-current shifts from aromatic rings have an insignificant effect (except for residues following proline). There are significant differences between different amino acid types in the backbone geometry dependence; the amino acids can be grouped together into five different groups with different φ,ψ shielding surfaces. The overall fit of individual residues to a single non-residue-specific surface, incorporating the effects of hydrogen bonding and χ1 angle, is 0.96 ppm for both Cα and Cβ. The results from this study are broadly similar to those from ab initio studies, but there are some differences which could merit further attention

  8. NUMERICAL INVESTIGATION OF CURVATURE AND TORSION EFFECTS ON WATER FLOW FIELD IN HELICAL RECTANGULAR CHANNELS

    Directory of Open Access Journals (Sweden)

    A. H. ELBATRAN

    2015-07-01

    Full Text Available Helical channels have a wide range of applications in petroleum engineering, nuclear, heat exchanger, chemical, mineral and polymer industries. They are used in the separation processes for fluids of different densities. The centrifugal force, free surface and geometrical effects of the helical channel make the flow pattern more complicated; hence it is very difficult to perform physical experiment to predict channel performance. Computational Fluid Dynamics (CFD can be suitable alternative for studying the flow pattern characteristics in helical channels. The different ranges of dimensional parameters, such as curvature and torsion, often cause various flow regimes in the helical channels. In this study, the effects of physical parameters such as curvature, torsion, Reynolds number, Froude number and Dean Number on the characteristics of the turbulent flow in helical rectangular channels have been investigated numerically, using a finite volume RANSE code Fluent of Ansys workbench 10.1 UTM licensed. The physical parameters were reported for range of curvature (δ of 0.16 to 0.51 and torsion (λ of 0.032 to 0.1 .The numerical results of this study showed that the decrease in the channel curvature and the increase in the channel torsion numbers led to the increase of the flow velocity inside the channel and the change in the shape of water free surface at given Dean, Reynolds and Froude numbers.

  9. Torsion induces gravity

    International Nuclear Information System (INIS)

    Aros, Rodrigo; Contreras, Mauricio

    2006-01-01

    In this work the Poincare-Chern-Simons and anti-de Sitter-Chern-Simons gravities are studied. For both, a solution that can be cast as a black hole with manifest torsion is found. Those solutions resemble Schwarzschild and Schwarzschild-AdS solutions, respectively

  10. Testicular torsion repair

    Science.gov (United States)

    ... the Procedure is Performed Testicular torsion is an emergency. In most cases, surgery is needed right away to relieve pain ... RM, Hockberger RS, Gausche-Hill M, eds. Rosen's Emergency Medicine: Concepts and Clinical Practice . 9th ed. Philadelphia, PA: Elsevier; 2018:chap ...

  11. Direct torsional actuation of microcantilevers using magnetic excitation

    Energy Technology Data Exchange (ETDEWEB)

    Gosvami, Nitya Nand; Nalam, Prathima C.; Tam, Qizhan; Carpick, Robert W., E-mail: carpick@seas.upenn.edu [Department of Mechanical Engineering and Applied Mechanics, University of Pennsylvania, Philadelphia, Pennsylvania 19104 (United States); Exarhos, Annemarie L.; Kikkawa, James M. [Department of Physics and Astronomy, University of Pennsylvania, Philadelphia, Pennsylvania 19104 (United States)

    2014-09-01

    Torsional mode dynamic force microscopy can be used for a wide range of studies including mapping lateral contact stiffness, torsional frequency or amplitude modulation imaging, and dynamic friction measurements of various materials. Piezo-actuation of the cantilever is commonly used, but it introduces spurious resonances, limiting the frequency range that can be sampled, and rendering the technique particularly difficult to apply in liquid medium where the cantilever oscillations are significantly damped. Here, we demonstrate a method that enables direct torsional actuation of cantilevers with high uniformity over wide frequency ranges by attaching a micrometer-scale magnetic bead on the back side of the cantilever. We show that when beads are magnetized along the width of the cantilever, efficient torsional actuation of the cantilevers can be achieved using a magnetic field produced from a solenoid placed underneath the sample. We demonstrate the capability of this technique by imaging atomic steps on graphite surfaces in tapping mode near the first torsional resonance of the cantilever in dodecane. The technique is also applied to map the variations in the lateral contact stiffness on the surface of graphite and polydiacetylene monolayers.

  12. Torsional Newton–Cartan geometry from Galilean gauge theory

    International Nuclear Information System (INIS)

    Banerjee, Rabin; Mukherjee, Pradip

    2016-01-01

    Using the recently advanced Galilean gauge theory (GGT) we give a comprehensive construction of torsional Newton–Cartan (NC) geometry. The coupling of a Galilean symmetric model with background NC geometry following GGT is illustrated by a free nonrelativistic scalar field theory. The issue of spatial diffeomorphism (Son and Wingate 2006 Ann. Phys. 321 197–224; Banerjee et al 2015 Phys. Rev. D 91 084021) is focussed from a new angle. The expression of the torsionful connection is worked out, which is in complete parallel with the relativistic theory. Also, smooth transition of the connection to its well known torsionless expression is demonstrated. A complete (implicit) expression of the torsion tensor for the NC spacetime is provided where the first-order variables occur in a suggestive way. The well known result for the temporal part of torsion is reproduced from our expression. (paper)

  13. Mechanical origins of rightward torsion in early chick brain development

    Science.gov (United States)

    Chen, Zi; Guo, Qiaohang; Dai, Eric; Taber, Larry

    2015-03-01

    During early development, the neural tube of the chick embryo undergoes a combination of progressive ventral bending and rightward torsion. This torsional deformation is one of the major organ-level left-right asymmetry events in development. Previous studies suggested that bending is mainly due to differential growth, however, the mechanism for torsion remains poorly understood. Since the heart almost always loops rightwards that the brain twists, researchers have speculated that heart looping affects the direction of brain torsion. However, direct evidence is lacking, nor is the mechanical origin of such torsion understood. In our study, experimental perturbations show that the bending and torsional deformations in the brain are coupled and that the vitelline membrane applies an external load necessary for torsion to occur. Moreover, the asymmetry of the looping heart gives rise to the chirality of the twisted brain. A computational model and a 3D printed physical model are employed to help interpret these findings. Our work clarifies the mechanical origins of brain torsion and the associated left-right asymmetry, and further reveals that the asymmetric development in one organ can induce the asymmetry of another developing organ through mechanics, reminiscent of D'Arcy Thompson's view of biological form as ``diagram of forces''. Z.C. is supported by the Society in Science - Branco Weiss fellowship, administered by ETH Zurich. L.A.T acknowledges the support from NIH Grants R01 GM075200 and R01 NS070918.

  14. f(R) gravity, torsion and non-metricity

    International Nuclear Information System (INIS)

    Sotiriou, Thomas P

    2009-01-01

    For both f(R) theories of gravity with an independent symmetric connection (no torsion), usually referred to as Palatini f(R) gravity theories, and for f(R) theories of gravity with torsion but no non-metricity, called U4 theories, it has been shown that the independent connection can actually be eliminated algebraically, as long as this connection does not couple to matter. Remarkably, the outcome in both cases is the same theory, which is dynamically equivalent with an ω 0 = -3/2 Brans-Dicke theory. It is shown here that even for the most general case of an independent connection with both non-metricity and torsion, one arrives at exactly the same theory as in the more restricted cases. This generalizes the previous results and explains why assuming that either the torsion or the non-metricity vanishing ultimately leads to the same theory. It also demonstrates that f(R) actions cannot support an independent connection which carries dynamical degrees of freedom, irrespective of how general this connection is, at least as long as there is no connection-matter coupling. (fast track communication)

  15. Online Identification and Verification of the Elastic Coupling Torsional Stiffness

    Directory of Open Access Journals (Sweden)

    Wanyou Li

    2016-01-01

    Full Text Available To analyze the torsional vibration of a diesel engine shaft, the torsional stiffness of the flexible coupling is a key kinetic parameter. Since the material properties of the elastic element of the coupling might change after a long-time operation due to the severe working environment or improper use and the variation of such properties will change dynamic feature of the coupling, it will cause a relative large calculation error of torsional vibration to the shaft system. Moreover, the torsional stiffness of the elastic coupling is difficult to be determined, and it is inappropriate to measure this parameter by disassembling the power unit while it is under normal operation. To solve these problems, this paper comes up with a method which combines the torsional vibration test with the calculation of the diesel shafting and uses the inherent characteristics of shaft torsional vibration to identify the dynamic stiffness of the elastic coupling without disassembling the unit. Analysis results show that it is reasonable and feasible to identify the elastic coupling dynamic torsional stiffness with this method and the identified stiffness is accurate. Besides, this method provides a convenient and practical approach to examine the dynamic behavior of the long running elastic coupling.

  16. The 40th anniversary of the discovery of NMR-chemical shift and nuclear spin-spin coupling

    International Nuclear Information System (INIS)

    Zhu Zhenghe; Gou Qingquan

    1989-01-01

    After the discovery of NMR Phenomenon in the physics laboratories of E.M.Purcell at Harvard and F.Bloch at Stanford in 1946, W.G.Proctor and F.C.Yu made the successful discovery of NMR-chemical shift and nuclear spin-spin coupling at Stanford in 1950, Which brought NMR spectroscopy from the physics laboratory to the laboratories of many different fields. This is worth memorizing. Retrospecting the past 40 years, it is sure that chemical shift theory will be much more prosperous prospects

  17. Determination of the Glass-Transition Temperature of GRPS and CFRPS Using a Torsion Pendulum in Regimes of Freely Damped Vibrations and Quasi-Stastic Torsion of Specimens

    Science.gov (United States)

    Startsev, V. O.; Lebedev, M. P.; Molokov, M. V.

    2018-03-01

    A method to measure the glass-transition temperature of polymers and polymeric matrices of composite materials with the help of an inverse torsion pendulum over a wide range of temperatures is considered combining the method of free torsional vibrations and a quasi-static torsion of specimens. The glass-transition temperature Tg of a KMKS-1-80. T10 fiberglass, on increasing the frequency of freely damped torsional vibrations from 0.7 to 9.6 Hz, was found to increase from 132 to 140°C. The value of Tg of these specimens, determined by measuring the work of their torsion through a small fixed angle was 128.6°C ± 0.8°C. It is shown that the use of a torsion pendulum allows one to determine the glass-transition temperature of polymeric or polymer matrices of PCMs in dynamic and quasi-static deformation regimes of specimens.

  18. Torsional osteotomies of the tibia in patellofemoral dysbalance.

    Science.gov (United States)

    Dickschas, Jörg; Tassika, Aliki; Lutter, Christoph; Harrer, Jörg; Strecker, Wolf

    2017-02-01

    Anterior knee pain or patellofemoral instability is common symptom of patellofemoral dysbalance or maltracking. Tibial torsional deformities can be the reason of this pathology. After appropriate diagnostic investigation, the treatment of choice is a torsional osteotomy. This study addresses the diagnostic investigation, treatment, and the outcome of torsional osteotomies of the tibia. Does this treatment result in patellofemoral stability and provide pain relief? Forty-nine tibial torsional osteotomies were included. The major symptoms were patellofemoral instability in 19 cases and anterior knee pain in 42 cases. In addition to clinical and radiographic analysis, a torsional angle CT scan was performed pre-operatively. A visual analog scale (VAS), the Japanese Knee Society score, the Tegner activity score, and the Lysholm score were assessed pre-operatively and at the 42-month follow-up. Mean tibial external torsion was 47.4° (SD 5.41; range 37°-66°; standard value 34°). Surgical treatment consisted of an acute supratuberositary tibial internal torsional osteotomy (mean 10.8°; SD 3.01°; range 5°-18°). At the follow-up investigation, the Tegner activity score was increased 0.4 points (p value 0.014) from 3.9 (SD 1.33; range 2-7) to 4.3 (SD 1.25; range 0-7). The Lysholm score increased 26 points (SD 16.32; p value 0.001) from 66 (SD 14.94; range 32-94) to 92 (SD 9.29; range 70-100) and the Japanese Knee Society score increased 18 points (SD 14.70; p value 0.001) from 72 (SD 13.72, range 49-100) to 90 (SD 9.85, range 60-100). VAS was reduced 3.4 points (SD 2.89; p value 0.001) from 5.7 (SD 2.78; range 0-10) to 2.3 (SD 1.83; range 0-7). As regards patellofemoral instability, no redislocation occurred in the follow-up period. The results of this study show that in cases of tibial maltorsion, a torsional osteotomy can lead to patellofemoral stability and pain relief, and should be considered as a treatment option. The improved clinical scores in the present

  19. Painless inter epididymal testicular torsion of the spermatic cord

    OpenAIRE

    Salomon V. Romano; Haime S. Hernan; Norberto Fredotovich

    2007-01-01

    Inter epididymal testicular torsion of the spermatic cord is extremely rare and usually diagnosed at surgery. We present an unusual case of spermatic cord torsion in a 14-year-old male patient. It is important to highlight that the torsion occurred only on the distal half of the epididymis leaving the head untwisted and edematous. In addition, the fact that this condition was painless made this case extremely rare and motivated our presentation.

  20. Chemical Shifts of the Carbohydrate Binding Domain of Galectin-3 from Magic Angle Spinning NMR and Hybrid Quantum Mechanics/Molecular Mechanics Calculations.

    Science.gov (United States)

    Kraus, Jodi; Gupta, Rupal; Yehl, Jenna; Lu, Manman; Case, David A; Gronenborn, Angela M; Akke, Mikael; Polenova, Tatyana

    2018-03-22

    Magic angle spinning NMR spectroscopy is uniquely suited to probe the structure and dynamics of insoluble proteins and protein assemblies at atomic resolution, with NMR chemical shifts containing rich information about biomolecular structure. Access to this information, however, is problematic, since accurate quantum mechanical calculation of chemical shifts in proteins remains challenging, particularly for 15 N H . Here we report on isotropic chemical shift predictions for the carbohydrate recognition domain of microcrystalline galectin-3, obtained from using hybrid quantum mechanics/molecular mechanics (QM/MM) calculations, implemented using an automated fragmentation approach, and using very high resolution (0.86 Å lactose-bound and 1.25 Å apo form) X-ray crystal structures. The resolution of the X-ray crystal structure used as an input into the AF-NMR program did not affect the accuracy of the chemical shift calculations to any significant extent. Excellent agreement between experimental and computed shifts is obtained for 13 C α , while larger scatter is observed for 15 N H chemical shifts, which are influenced to a greater extent by electrostatic interactions, hydrogen bonding, and solvation.

  1. Testicular torsion and weather conditions: analysis of 21,289 cases in Brazil

    Directory of Open Access Journals (Sweden)

    Fernando Korkes

    2012-04-01

    Full Text Available PURPOSE: The hypothesis of association between testicular torsion and hyperactive cremasteric reflex, worsened by cold weather, has not been proved. Thirteen studies in the literature evaluated this issue, with inconclusive results. The aim of the present study was to evaluate the seasonality of testicular torsion in a large subset of patients surgically treated in Brazil, and additionally to estimate the incidence of testicular torsion. MATERIALS AND METHODS: Brazilian Public Health System Database was assessed from 1992-2010 to evaluate hospital admissions associated with treatment of testicular torsion. Average monthly temperature between 1992-2010 was calculated for each region. RESULTS: We identified 21,289 hospital admissions for treatment of testicular torsion. There was a higher number of testicular torsions during colder months (p = 0.002. To estimate the incidence of testicular torsion, we have related our findings to data from the last Brazilian census (2010. In 2010, testicular torsion occurred in 1.4:100,000 men in Brazil. CONCLUSIONS:Testicular torsion occurred at an annual incidence of approximately 1.4:100,000 men in Brazil in 2010. Seasonal variations do occur, with a significant increase of events during winter. Our findings support the theory of etiological role of cold weather to the occurrence of testicular torsion. Strategies to prevent these events can be based on these findings.

  2. Humeral torsion revisited: a functional and ontogenetic model for populational variation.

    Science.gov (United States)

    Cowgill, Libby W

    2007-12-01

    Anthropological interest in humeral torsion has a long history, and several functional explanations for observed variation in the orientation of the humeral head have been proposed. Recent clinical studies have revived this topic by linking patterns of humeral torsion to habitual activities such as overhand throwing. However, the precise functional implications and ontogenetic history of humeral torsion remain unclear. This study examines the ontogeny of humeral torsion in a large sample of primarily immature remains from six different skeletal collections (n = 407). The results of this research confirm that humeral torsion displays consistent developmental variation within all populations of growing children; neonates display relatively posteriorly oriented humeral heads, and the level of torsion declines steadily into adulthood. As in adults, variation in the angle of humeral torsion in immature individuals varies by population, and these differences arise early in development. However, when examined in the context of the developing muscles of the shoulder complex, it becomes apparent that variation in the angle of humeral torsion is not necessarily related to specific habitual activities. Variability in this feature is more likely caused by a generalized functional imbalance between muscles of medial and lateral rotation that can be produced by a wide variety of upper limb activity patterns during growth. (c) 2007 Wiley-Liss, Inc.

  3. Should Torsion Balance Technique Continue to be Taught to Pharmacy Students?

    Science.gov (United States)

    Bilger, Rhonda; Chereson, Rasma; Salama, Noha Nabil

    2017-06-01

    Objective. To determine the types of balances used in compounding pharmacies: torsion or digital. Methods. A survey was mailed to the pharmacist-in-charge at 698 pharmacies, representing 47% of the pharmacies in Missouri as of July 2013. The pharmacies were randomly selected and stratified by region into eight regions to ensure a representative sample. Information was gathered regarding the type and use of balances and pharmacists' perspectives on the need to teach torsion balance technique to pharmacy students. Results. The response rate for the survey was 53.3%. Out of the total responses received, those pharmacies having a torsion balance, digital balance or both were 46.8%, 27.4% and 11.8%, respectively. About 68.3% of respondents compound prescriptions. The study showed that 52% of compounding pharmacies use torsion balances in their practice. Of those with a balance in their pharmacy, 65.6% favored continuation of torsion balance instruction. Conclusions. Digital balances have become increasingly popular and have replaced torsion balances in some pharmacies, especially those that compound a significant number of prescriptions. The results of this study indicate that torsion balances remain integral to compounding practice. Therefore, students should continue being taught torsion balance technique at the college.

  4. ESTIMATING TORSION OF DIGITAL CURVES USING 3D IMAGE ANALYSIS

    Directory of Open Access Journals (Sweden)

    Christoph Blankenburg

    2016-04-01

    Full Text Available Curvature and torsion of three-dimensional curves are important quantities in fields like material science or biomedical engineering. Torsion has an exact definition in the continuous domain. However, in the discrete case most of the existing torsion evaluation methods lead to inaccurate values, especially for low resolution data. In this contribution we use the discrete points of space curves to determine the Fourier series coefficients which allow for representing the underlying continuous curve with Cesàro’s mean. This representation of the curve suits for the estimation of curvature and torsion values with their classical continuous definition. In comparison with the literature, one major advantage of this approach is that no a priori knowledge about the shape of the cyclic curve parts approximating the discrete curves is required. Synthetic data, i.e. curves with known curvature and torsion, are used to quantify the inherent algorithm accuracy for torsion and curvature estimation. The algorithm is also tested on tomographic data of fiber structures and open foams, where discrete curves are extracted from the pore spaces.

  5. H-1 chemical shift imaging characterization of human brain tumor and edema

    NARCIS (Netherlands)

    Sijens, PE; Oudkerk, M

    Longitudinal (T1) and transverse (T2) relaxation times of metabolites in human brain tumor, peritumoral edema, and unaffected brain tissue were assessed from point resolved spectroscopy (PRESS) H-1 chemical shift imaging results at different repetition times (TR = 1500 and 5000 ms; T1: n = 19) and

  6. Painless inter epididymal testicular torsion of the spermatic cord

    Directory of Open Access Journals (Sweden)

    Salomon V. Romano

    2007-02-01

    Full Text Available Inter epididymal testicular torsion of the spermatic cord is extremely rare and usually diagnosed at surgery. We present an unusual case of spermatic cord torsion in a 14-year-old male patient. It is important to highlight that the torsion occurred only on the distal half of the epididymis leaving the head untwisted and edematous. In addition, the fact that this condition was painless made this case extremely rare and motivated our presentation.

  7. Ultrafine grained Cu processed by compression with oscillatory torsion

    OpenAIRE

    K. Rodak

    2007-01-01

    Purpose: The aim of this work is a study of Cu microstructure after severe plastic deformation process by usingcompression with oscillatory torsion test.Design/methodology/approach: Cu samples were deformed at torsion frequency (f) changed from 0 Hz(compression) to 1.8 Hz under a constant torsion angle (α) ≈8° and compression speed (v)=0.1mm/s. Structuralinvestigations were conducted by using light microscopy (LM) and transmission electron microscopy (TEM).Findings: The structural analysis ma...

  8. Physics of detecting torsion and placing limits on its effects

    International Nuclear Information System (INIS)

    Stoeger, W.R.

    1985-01-01

    The essential principles of torsion-detection physics are presented, and an evaluation is conducted of several conceivable types of experiments and observations for actually detecting torsion fields, reemphasizing also the evident impossibility of successfully searching for its manifestations among cosmological relics. In particular, a polarized body, with net intrinsic (fundamental-particle) spin, is essential for detecting a torsion field. One which possesses only orbital angular momentum - rotation - or an unpolarized intrinsic spin density will not feel torsion. The fundamental problem in searching for such fields is the extremely small basic unit of the coupling or interaction energy between the torsion field and spin. The best way of maximizing the total interaction energy is to increase the spin density of the source sigma-s and at the same time the spin number SD of the detector. 15 references

  9. Dynamic Bending and Torsion Stiffness Derivation from Modal Curvatures and Torsion Rates

    Science.gov (United States)

    MAECK, J.; DE ROECK, G.

    1999-08-01

    In order to maintain the reliability of civil engineering structures, considerable effort is currently spent on developing a non-destructive vibration testing method for monitoring the structural integrity of constructions. The technique must be able to observe damage, secondly to localize the damage; and finally to give an idea of the severity of the damage. Within the framework of relating changes of measured modal parameters to changes in the integrity of the structure, it is important to be able to determine the dynamic stiffness in each section of the structure from measured modal characteristics.A damaged structure results in a dynamic stiffness reduction of the cracked sections. The dynamic stiffnesses provide directly an indication of the extension of the cracked zones in the structure. The dynamic stiffness reduction can also be associated with a degree of cracking in a particular zone.In an experimental programme, a concrete beam of 6 m length is subjected to an increasing static load to produce cracks. After each static perload, the beam is tested dynamically in a free-free set-up. The change in modal parameters is then related to damage in the beam.The technique that will be presented in the paper to predict the damage location and intensity is a direct stiffness derivation from measured modal displacement derivatives. Using the bending modes, the dynamic bending stiffness can be derived from modal curvatures. Using the torsional modes, the dynamic torsion stiffness can be derived from modal torsion rates.

  10. Torsion of abdominal appendages presenting with acute abdominal pain

    International Nuclear Information System (INIS)

    Al-Jaberi, Tareq M.; Gharabeih, Kamal I.; Yaghan, Rami J.

    2000-01-01

    Diseases of abnormal appendages are rare causes of abdominal pain in all age groups. Nine patients with torsion and infraction of abdominal appendages were retrospectively reviewed. Four patients had torsion and infarction of the appendices epiploicae, four patients had torsion and infarction of the falciform ligament. The patient with falciform ligament disease represents the first reported case of primary torsion and infarction of the falciform ligament, and the patient with the transverse colon epiplocia represents the first reported case of vibration-induced appendix epiplocia torsion and infarction. The patient with the falciform ligament disease presented with a tender upper abdominal mass and the remaining patients were operated upon with the preoperative diagnosis of acute appendicitis. The presence of normal appendix with free serosanguinous fluid in the peritoneal cavity should raise the possibility of a disease and calls for further evaluation of the intra-abdominal organs. If the diagnosis is suspected preoperatively, CT scan and ultrasound may lead to a correct diagnosis and possibly conservative management. Laparoscopy is playing an increasing diagnostic and therapeutic role in such situations. (author)

  11. Sensitivity of ab Initio vs Empirical Methods in Computing Structural Effects on NMR Chemical Shifts for the Example of Peptides.

    Science.gov (United States)

    Sumowski, Chris Vanessa; Hanni, Matti; Schweizer, Sabine; Ochsenfeld, Christian

    2014-01-14

    The structural sensitivity of NMR chemical shifts as computed by quantum chemical methods is compared to a variety of empirical approaches for the example of a prototypical peptide, the 38-residue kaliotoxin KTX comprising 573 atoms. Despite the simplicity of empirical chemical shift prediction programs, the agreement with experimental results is rather good, underlining their usefulness. However, we show in our present work that they are highly insensitive to structural changes, which renders their use for validating predicted structures questionable. In contrast, quantum chemical methods show the expected high sensitivity to structural and electronic changes. This appears to be independent of the quantum chemical approach or the inclusion of solvent effects. For the latter, explicit solvent simulations with increasing number of snapshots were performed for two conformers of an eight amino acid sequence. In conclusion, the empirical approaches neither provide the expected magnitude nor the patterns of NMR chemical shifts determined by the clearly more costly ab initio methods upon structural changes. This restricts the use of empirical prediction programs in studies where peptide and protein structures are utilized for the NMR chemical shift evaluation such as in NMR refinement processes, structural model verifications, or calculations of NMR nuclear spin relaxation rates.

  12. Study on reinforced lightweight coconut shell concrete beam behavior under torsion

    International Nuclear Information System (INIS)

    Gunasekaran, K.; Ramasubramani, R.; Annadurai, R.; Prakash Chandar, S.

    2014-01-01

    Highlights: • Use of coconut shell as aggregate in concrete production. • Behavior of coconut shell concrete under torsion. • Pre and post cracking behavior and analysis. • Torsional reinforcement and ductility. • Crack width and stiffness. - Abstract: This research investigates and evaluates the results of coconut shell concrete beams subjected to torsion and compared with conventional concrete beams. Eight beams, four with coconut shell concrete and four with conventional concrete were fabricated and tested. Study includes the general cracking characteristics, pre cracking behavior and analysis, post cracking behavior and analysis, minimum torsional reinforcement, torsional reinforcement, ductility, crack width and stiffness. It was observed that the torsional behavior of coconut shell concrete is comparable to that of conventional concrete. Compare to ACI prediction, equation suggested by Macgregor is more conservative in calculating cracking torsional resistance. But for the calculation of ultimate torque strength ACI prediction is more conservative compared to the equation suggested by Macgregor. Indian standard is also conservative in this regard, but it was under estimated compared to ACI and Macgregor equations. Minimum torsional reinforcement in beams is necessary to ensure that the beam do not fail at cracking. Compared to conventional concrete specimens, coconut shell concrete specimens have more ductility. Crack width at initial cracking torque for both conventional and coconut shell concrete with corresponding reinforcement ratios is almost similar

  13. Modelling the acid/base 1H NMR chemical shift limits of metabolites in human urine.

    Science.gov (United States)

    Tredwell, Gregory D; Bundy, Jacob G; De Iorio, Maria; Ebbels, Timothy M D

    2016-01-01

    Despite the use of buffering agents the 1 H NMR spectra of biofluid samples in metabolic profiling investigations typically suffer from extensive peak frequency shifting between spectra. These chemical shift changes are mainly due to differences in pH and divalent metal ion concentrations between the samples. This frequency shifting results in a correspondence problem: it can be hard to register the same peak as belonging to the same molecule across multiple samples. The problem is especially acute for urine, which can have a wide range of ionic concentrations between different samples. To investigate the acid, base and metal ion dependent 1 H NMR chemical shift variations and limits of the main metabolites in a complex biological mixture. Urine samples from five different individuals were collected and pooled, and pre-treated with Chelex-100 ion exchange resin. Urine samples were either treated with either HCl or NaOH, or were supplemented with various concentrations of CaCl 2 , MgCl 2 , NaCl or KCl, and their 1 H NMR spectra were acquired. Nonlinear fitting was used to derive acid dissociation constants and acid and base chemical shift limits for peaks from 33 identified metabolites. Peak pH titration curves for a further 65 unidentified peaks were also obtained for future reference. Furthermore, the peak variations induced by the main metal ions present in urine, Na + , K + , Ca 2+ and Mg 2+ , were also measured. These data will be a valuable resource for 1 H NMR metabolite profiling experiments and for the development of automated metabolite alignment and identification algorithms for 1 H NMR spectra.

  14. Experimental study on pure titanium during the positive-torsion and positive-negative-torsion

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Han; Li, Fuguo, E-mail: fuguolx@nwpu.edu.cn; Li, Jinghui; Zhao, Zhen; Zhou, Shunshun; Wan, Qiong

    2016-09-30

    The results of the mechanical properties, microstructure and fracture analysis of the pure titanium deformed by positive-torsion (PT) and positive-negative-torsion (PNT) are investigated by uniaxial tensile (UT) test, micro-indentation (MI) test, optical microscope (OM), transmission electron microscope (TEM) and scanning electron microscope (SEM). The UT test indicates that the strength increases obviously with the increase of torsion radian during PT. However, the strength firstly increases quickly, and then tends to steady with the increase of deformation during PNT. The similar phenomena are also shown through MI hardness analysis. The results from geometrically necessary dislocations (GNDs) and statistically stored dislocations (SSDs) indicate that the dislocation density varies differently with the increase of deformation during PT and PNT. OM observation shows the grains are elongated and large numbers of deformation twins are observed during PT while the equiaxial grains are always presented during PNT. The variations of dislocation density during PT and PNT are verified by TEM. Besides, quantities of subgrains (SGs) are observed owing to the accumulated larger plastic strain during PNT while large numbers of deformation twins intersect with each other during PT. The fracture analysis indicates that large numbers of micro-voids distribute non-uniformly on fracture surface of sample twisted by PNT. However, the characteristics of ductile and brittle fracture are observed on fracture surface of sample twisted by PT.

  15. Transitional Failure of Carbon Nanotube Systems under a Combination of Tension and Torsion

    OpenAIRE

    Jeong, Byeong-Woo

    2012-01-01

    Transitional failure envelopes of single- and double-walled carbon nanotubes under combined tension-torsion are predicted using classical molecular dynamics simulations. The observations reveal that while the tensile failure load decreases with combined torsion, the torsional buckling moment increases with combined tension. As a result, the failure envelopes under combined tension-torsion are definitely different from those under pure tension or torsion. In such combined loading, there is a m...

  16. Perinatal testicular torsion: literature review and local experience ...

    African Journals Online (AJOL)

    The prognosis in TUDT is guarded and contralateral fixation was not practiced, except in a 5-week-old infant. Early orchiopexy at 3–6 months is recommended. Cooperation between surgeons, neonatologists, and parents is mandatory to avoid time delay. Keywords: intrauterine testicular torsion, postnatal testicular torsion, ...

  17. Transitional Failure of Carbon Nanotube Systems under a Combination of Tension and Torsion

    Directory of Open Access Journals (Sweden)

    Byeong-Woo Jeong

    2012-01-01

    Full Text Available Transitional failure envelopes of single- and double-walled carbon nanotubes under combined tension-torsion are predicted using classical molecular dynamics simulations. The observations reveal that while the tensile failure load decreases with combined torsion, the torsional buckling moment increases with combined tension. As a result, the failure envelopes under combined tension-torsion are definitely different from those under pure tension or torsion. In such combined loading, there is a multitude of failure modes (tensile failure and torsional buckling, and the failure consequently exhibits the feature of transitional failure envelopes. In addition, the safe region of double-walled carbon nanotubes is significantly larger than that of single-walled carbon nanotubes due to the differences in the onset of torsional buckling.

  18. Quantum-Chemical Approach to NMR Chemical Shifts in Paramagnetic Solids Applied to LiFePO4 and LiCoPO4.

    Science.gov (United States)

    Mondal, Arobendo; Kaupp, Martin

    2018-04-05

    A novel protocol to compute and analyze NMR chemical shifts for extended paramagnetic solids, accounting comprehensively for Fermi-contact (FC), pseudocontact (PC), and orbital shifts, is reported and applied to the important lithium ion battery cathode materials LiFePO 4 and LiCoPO 4 . Using an EPR-parameter-based ansatz, the approach combines periodic (hybrid) DFT computation of hyperfine and orbital-shielding tensors with an incremental cluster model for g- and zero-field-splitting (ZFS) D-tensors. The cluster model allows the use of advanced multireference wave function methods (such as CASSCF or NEVPT2). Application of this protocol shows that the 7 Li shifts in the high-voltage cathode material LiCoPO 4 are dominated by spin-orbit-induced PC contributions, in contrast with previous assumptions, fundamentally changing interpretations of the shifts in terms of covalency. PC contributions are smaller for the 7 Li shifts of the related LiFePO 4 , where FC and orbital shifts dominate. The 31 P shifts of both materials finally are almost pure FC shifts. Nevertheless, large ZFS contributions can give rise to non-Curie temperature dependences for both 7 Li and 31 P shifts.

  19. Relativistic Spin-Orbit Heavy Atom on the Light Atom NMR Chemical Shifts: General Trends Across the Periodic Table Explained.

    Science.gov (United States)

    Vícha, Jan; Komorovsky, Stanislav; Repisky, Michal; Marek, Radek; Straka, Michal

    2018-05-10

    The importance of relativistic effects on the NMR parameters in heavy-atom (HA) compounds, particularly the SO-HALA (Spin-Orbit Heavy Atom on the Light Atom) effect on NMR chemical shifts, has been known for about 40 years. Yet, a general correlation between the electronic structure and SO-HALA effect has been missing. By analyzing 1 H NMR chemical shifts of the sixth-period hydrides (Cs-At), we discovered general electronic-structure principles and mechanisms that dictate the size and sign of the SO-HALA NMR chemical shifts. In brief, partially occupied HA valence shells induce relativistic shielding at the light atom (LA) nuclei, while empty HA valence shells induce relativistic deshielding. In particular, the LA nucleus is relativistically shielded in 5d 2 -5d 8 and 6p 4 HA hydrides and deshielded in 4f 0 , 5d 0 , 6s 0 , and 6p 0 HA hydrides. This general and intuitive concept explains periodic trends in the 1 H NMR chemical shifts along the sixth-period hydrides (Cs-At) studied in this work. We present substantial evidence that the introduced principles have a general validity across the periodic table and can be extended to nonhydride LAs. The decades-old question of why compounds with occupied frontier π molecular orbitals (MOs) cause SO-HALA shielding at the LA nuclei, while the frontier σ MOs cause deshielding is answered. We further derive connection between the SO-HALA NMR chemical shifts and Spin-Orbit-induced Electron Deformation Density (SO-EDD), a property that can be obtained easily from differential electron densities and can be represented graphically. SO-EDD provides an intuitive understanding of the SO-HALA effect in terms of the depletion/concentration of the electron density at LA nuclei caused by spin-orbit coupling due to HA in the presence of a magnetic field. Using an analogy between the SO-EDD concept and arguments from classic NMR theory, the complex question of the SO-HALA NMR chemical shifts becomes easily understandable for a wide

  20. New curvature-torsion relations through decomposition of the Bianchi identities

    International Nuclear Information System (INIS)

    Davies, J.B.

    1988-01-01

    The Bianchi Identities relating asymmetric curvature to torsion are obtained as a new set of equations governing second-order curvature tensors. The usual contribution of symmetric curvature to the gravitational field is found to be a subset of these identities though with an added contribution due to torsion gradients. The antisymmetric curvature two-tensor is shown to be related to the divergence of the torsion. Using a model of particle-antiparticle pair production, identification of certain torsion components with electroweak fields is proposed. These components obey equations, similar to Maxwell's that are subsets of these linear Bianchi identities. These results are shown to be consistent with gauge and other previous analyses

  1. A comparison of chemical shift sensitivity of trifluoromethyl tags: optimizing resolution in {sup 19}F NMR studies of proteins

    Energy Technology Data Exchange (ETDEWEB)

    Ye, Libin; Larda, Sacha Thierry; Frank Li, Yi Feng [University of Toronto, UTM, Department of Chemistry (Canada); Manglik, Aashish [Stanford University School of Medicine, Department of Molecular and Cellular Physiology (United States); Prosser, R. Scott, E-mail: scott.prosser@utoronto.ca [University of Toronto, UTM, Department of Chemistry (Canada)

    2015-05-15

    The elucidation of distinct protein conformers or states by fluorine ({sup 19}F) NMR requires fluorinated moieties whose chemical shifts are most sensitive to subtle changes in the local dielectric and magnetic shielding environment. In this study we evaluate the effective chemical shift dispersion of a number of thiol-reactive trifluoromethyl probes [i.e. 2-bromo-N-(4-(trifluoromethyl)phenyl)acetamide (BTFMA), N-(4-bromo-3-(trifluoromethyl)phenyl)acetamide (3-BTFMA), 3-bromo-1,1,1-trifluoropropan-2-ol (BTFP), 1-bromo-3,3,4,4,4-pentafluorobutan-2-one (BPFB), 3-bromo-1,1,1-trifluoropropan-2-one (BTFA), and 2,2,2-trifluoroethyl-1-thiol (TFET)] under conditions of varying polarity. In considering the sensitivity of the {sup 19}F NMR chemical shift to the local environment, a series of methanol/water mixtures were prepared, ranging from relatively non-polar (MeOH:H{sub 2}O = 4) to polar (MeOH:H{sub 2}O = 0.25). {sup 19}F NMR spectra of the tripeptide, glutathione ((2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl] -2-sulfanylethyl]carbamoyl}butanoic acid), conjugated to each of the above trifluoromethyl probes, revealed that the BTFMA tag exhibited a significantly greater range of chemical shift as a function of solvent polarity than did either BTFA or TFET. DFT calculations using the B3LYP hybrid functional and the 6-31G(d,p) basis set, confirmed the observed trend in chemical shift dispersion with solvent polarity.

  2. Severe congenital penile torsion with anterior urethral diverticulum: A case report

    Directory of Open Access Journals (Sweden)

    Amilal Bhat

    2018-03-01

    Full Text Available Introduction: We present a rare case of severe penile torsion of 180° along with giant congenital anterior urethral diverticula. Presentation of these two rare anomalies together is extremely rare and has not been reported yet. The extreme rarity of the case and its management warrants this presentation. Observation: A 5 years old boy presented to us as a case of epispadias with post-void dribbling and wetting of the underwears. On examination, he was found to be a case of severe congenital penile torsion with diversion and rotation of median raphae in a counterclockwise fashion upto the midline dorsally confirming 180° torsion. During voiding, there was appearance of a swelling in distal penile region with passage of urinary drops while compressing it. Micturating cystourethrogram showed diverticula in penile and bulbar urethra. Torsion was completely corrected by penile de-gloving in a plane between two layers of buck fascia and mobilization of the urethra along with spongiosum proximally upto the penoscrotal junction and distally upto the glans. Diverticula was laid open and underwent urethroplasty along with double breasting of thickened diverticular tissue. Torsion was completely corrected after surgery. Post-operative recovery was uneventful. Urine culture was sterile and uroflowmetry showed maximal urinary flow of 12 ml/s at 3 months postoperatively. Conclusions: Penile de-gloving and adequate urethral mobilization corrects the severe penile torsion of 180°. Correction of severe torsion and urethroplasty is feasible in a single stage with good results. Keywords: Penile torsion, Urethral diverticula, Congenital anomalies, Mobilization of urethra, Urethroplasty, Double Breasting, Correction of penile torsion

  3. On the properties of torsions in Riemann-Cartan space-times

    International Nuclear Information System (INIS)

    Baker, W.M.; Atkins, W.K.; Davis, W.R.

    1978-01-01

    This paper is the first paper in a series of three papers dealing with the physical properties of torsions in Riemann-Cartan space-times (U 4 ). Paper one deals with the particular types of torsion that can be associated with the U 4 reinterpretation of a special class of null electromagnetic solutions of the standard form of Einstein's equations. In particular, for plane null electromagnetic solutions, three types of torsion solutions are associated with this type of reinterpretation. Two of these solutions, the trivector and semi-symmetric torsions, although rather special, serve as examples of what could be done to find the associated torsions in terms of simple requirements on identities in U 4 . The third class is obtained by relating the contorsion to the Lanczos ''spin'' tensor. Paper two, dealing with gravitational radiation, provides the proper background relating to the physical significance of the Lanczos tensor. This series of papers is primarily concerned with the question of the possible physical role of all types of torsion, compatible with an extension or an U 4 reinterpretation of Einstein's theory, consistent with the broadest possible interpretation of the present form of the Einstein-Cartan-Sciama-Kibble theory. However, in paper three some consideration will be given on theories with simpler metrical generalizations of U 4 and the related types of torsion. We emphasize that the content of paper one and two should be viewed mainly as special formal results that introduce the more general considerations of paper three

  4. Quantitative chemical shift-encoded MRI is an accurate method to quantify hepatic steatosis.

    Science.gov (United States)

    Kühn, Jens-Peter; Hernando, Diego; Mensel, Birger; Krüger, Paul C; Ittermann, Till; Mayerle, Julia; Hosten, Norbert; Reeder, Scott B

    2014-06-01

    To compare the accuracy of liver fat quantification using a three-echo chemical shift-encoded magnetic resonance imaging (MRI) technique without and with correction for confounders with spectroscopy (MRS) as the reference standard. Fifty patients (23 women, mean age 56.6 ± 13.2 years) with fatty liver disease were enrolled. Patients underwent T2-corrected single-voxel MRS and a three-echo chemical shift-encoded gradient echo (GRE) sequence at 3.0T. MRI fat fraction (FF) was calculated without and with T2* and T1 correction and multispectral modeling of fat and compared with MRS-FF using linear regression. The spectroscopic range of liver fat was 0.11%-38.7%. Excellent correlation between MRS-FF and MRI-FF was observed when using T2* correction (R(2)  = 0.96). With use of T2* correction alone, the slope was significantly different from 1 (1.16 ± 0.03, P fat were addressed, the results showed equivalence between fat quantification using MRI and MRS (slope: 1.02 ± 0.03, P = 0.528; intercept: 0.26% ± 0.46%, P = 0.572). Complex three-echo chemical shift-encoded MRI is equivalent to MRS for quantifying liver fat, but only with correction for T2* decay and T1 recovery and use of spectral modeling of fat. This is necessary because T2* decay, T1 recovery, and multispectral complexity of fat are processes which may otherwise bias the measurements. Copyright © 2013 Wiley Periodicals, Inc.

  5. Chemical shift of Mn and Cr K-edges in X-ray absorption

    Indian Academy of Sciences (India)

    ... Lecture Workshops · Refresher Courses · Symposia · Live Streaming. Home; Journals; Bulletin of Materials Science; Volume 36; Issue 6. Chemical shift of Mn and Cr K-edges in X-ray absorption spectroscopy with synchrotron radiation. D Joseph A K Yadav S N Jha D Bhattacharyya. Volume 36 Issue 6 November 2013 pp ...

  6. Severe congenital penile torsion with anterior urethral diverticulum ...

    African Journals Online (AJOL)

    On examination, he was found to be a case of severe congenital penile torsion with diversion and rotation of median raphae in a counterclockwise fashion upto the midline dorsally confirming 180◦ torsion. During voiding, there was appearance of a swelling in distal penile region with passage of urinary drops while ...

  7. Torsion of wandering spleen in patient with horseshoe kidney

    International Nuclear Information System (INIS)

    Molski, St.; Zurada, A.; Meder, G.; Lasek, W.

    2005-01-01

    Wandering spleen is rare pathology, mostly occurring in young women. Disease may be congenital or acquired. Absence or laxity of ligaments leads to spleen pathologic mobility and may cause torsion of its pedicle, resulting in ischemia or infarct even haemorrhagic shock and patients death. We report a case of young woman previously diagnosed (and treated nonoperative) with wandering spleen who presented acute abdomen after minor blunt trauma. She was evaluated with abdominal ultrasound (US) and spiral computed tomography (CT). Torsion of splenic pedicle and splenic rupture was diagnosed and a horseshoe kidney as well. Laparotomy followed by splenectomy confirmed the existence of an intrapelvic torsioned wandering spleen. The only definitive treatment of wandering spleen is operative since nonoperative treatment is associated with high complication rate. Earlier diagnosis of wandering spleen in asymptomatic patients lets to direct diagnosis when patient starts to present with acute abdomen. CT and abdominal US play most important role in diagnosing splenic pedicle torsion. To our knowledge this is a first case of torsion of splenic pedicle in patient with horseshoe kidney. We consider this coincidence to be a congenital defect as both conditions may develop in second month gestation. (author)

  8. Standardized education and parental awareness are lacking for testicular torsion.

    Science.gov (United States)

    Friedman, Ariella A; Ahmed, Haris; Gitlin, Jordan S; Palmer, Lane S

    2016-06-01

    Testicular torsion leads to orchiectomy in 30-50% of cases, which may cause psychological upset and parental guilt over a potentially avertable outcome. Presentation delay is an important modifiable cause of orchiectomy; yet, families are not routinely educated about torsion or its urgency. The present study assessed parental knowledge regarding acute scrotal pain. An anonymous survey was distributed to parents in Urology and ENT offices, asking about their children's gender and scrotal pain history, urgency of response to a child's acute scrotal pain, and familiarity with testicular torsion. Surveys of 479 urology and 59 ENT parents were analyzed. The results between the two were not statistically different. Among the urology parents, 34% had heard of testicular twisting/torsion, most commonly through friends, relatives or knowing someone with torsion (35%); only 17% were informed by pediatricians (Summary Figure). Parents presenting for a child's scrotal pain were significantly more likely to have heard of torsion (69%) than those presenting for other reasons (30%, OR 5.24, P parents of boys had spoken with their children about torsion. Roughly three quarters of them would seek emergent medical attention - by day (75%) or night (82%) - for acute scrotal pain. However, urgency was no more likely among those who knew about torsion. This was the first study to assess parental knowledge of the emergent nature of acute scrotal pain in a non-urgent setting, and most closely approximating their level of knowledge at the time of pain onset. It also assessed parents' hypothetical responses to the scenario, which was markedly different than documented presentation times, highlighting a potential area for improvement in presentation times. Potential limitations included lack of respondent demographic data, potential sampling bias of a population with greater healthcare knowledge or involvement, and assessment of parents only. Parental knowledge of testicular torsion was

  9. Determination of the torsion angles of alanine and glycine residues of model compounds of spider silk (AGG){sub 10} using solid-state NMR methods

    Energy Technology Data Exchange (ETDEWEB)

    Ashida, Jun; Ohgo, Kosuke; Komatsu, Kohei; Kubota, Ayumi; Asakura, Tetsuo [Tokyo University of Agriculture and Technology, Department of Biotechnology (Japan)], E-mail: asakura@cc.tuat.ac.jp

    2003-02-15

    Spiders synthesize several kinds of silk fibers. In the primary structure of spider silk, one of the major ampullate (dragline, frame) silks, spidroin 1, and flagelliform silk (core fibers of adhesive spiral), there are common repeated X-Gly-Gly (X = Ala, Leu, Pro, Tyr, Glu, and Arg) sequences, which are considered to be related to the elastic character of these fibers. In this paper, two dimensional spin diffusion solid-state NMR under off magic angle spinning (OMAS), {sup 13}C chemical shift contour plots, and Rotational Echo DOuble Resonance (REDOR) were applied to determine the torsion angles of one Ala and two kinds of Gly residues in the Ala-Gly-Gly sequence of {sup 13}C=O isotope-labeled (Ala-Gly-Gly){sub 10}. The torsion angles were determined to be ({phi}, {psi}) = (-90 deg., 150 deg.) within an experimental error of {+-}10 deg. for each residue. This conformation is characterized as 3{sub 1} helix which is in agreement with the structure proposed from the X-ray powder diffraction pattern of poly(Ala-Gly-Gly). The 3{sub 1} helix of (Ala-Gly-Gly){sub 10} does not change by formic acid treatment although (Ala-Gly){sub 15} easily changes from the silk I conformation (the structure of Bombyx mori silk fibroin before spinning in the solid state) to silk II conformation (the structure of the silk fiber after spinning) by such treatment. Thus, the 3{sub 1} helix conformation of (Ala-Gly-Gly){sub 10} is considered very stable. Furthermore, the torsion angles of the 16th Leu residue of (Leu-Gly-Gly){sub 10} were also determined as ({phi}, {psi}) = (-90 deg., 150 deg.) and this peptide is also considered to take 3{sub 1} helix conformation.

  10. Testicular Torsion (For Parents)

    Science.gov (United States)

    ... Parents Kids Teens Hernias Ultrasound: Scrotum Undescended Testicles Male Reproductive System PQ: I have a lump on one of ... to Do a Testicular Self-Exam (Slideshow) Varicocele Male Reproductive System Testicular Torsion View more About Us Contact Us ...

  11. Deep learning methods for protein torsion angle prediction.

    Science.gov (United States)

    Li, Haiou; Hou, Jie; Adhikari, Badri; Lyu, Qiang; Cheng, Jianlin

    2017-09-18

    Deep learning is one of the most powerful machine learning methods that has achieved the state-of-the-art performance in many domains. Since deep learning was introduced to the field of bioinformatics in 2012, it has achieved success in a number of areas such as protein residue-residue contact prediction, secondary structure prediction, and fold recognition. In this work, we developed deep learning methods to improve the prediction of torsion (dihedral) angles of proteins. We design four different deep learning architectures to predict protein torsion angles. The architectures including deep neural network (DNN) and deep restricted Boltzmann machine (DRBN), deep recurrent neural network (DRNN) and deep recurrent restricted Boltzmann machine (DReRBM) since the protein torsion angle prediction is a sequence related problem. In addition to existing protein features, two new features (predicted residue contact number and the error distribution of torsion angles extracted from sequence fragments) are used as input to each of the four deep learning architectures to predict phi and psi angles of protein backbone. The mean absolute error (MAE) of phi and psi angles predicted by DRNN, DReRBM, DRBM and DNN is about 20-21° and 29-30° on an independent dataset. The MAE of phi angle is comparable to the existing methods, but the MAE of psi angle is 29°, 2° lower than the existing methods. On the latest CASP12 targets, our methods also achieved the performance better than or comparable to a state-of-the art method. Our experiment demonstrates that deep learning is a valuable method for predicting protein torsion angles. The deep recurrent network architecture performs slightly better than deep feed-forward architecture, and the predicted residue contact number and the error distribution of torsion angles extracted from sequence fragments are useful features for improving prediction accuracy.

  12. Frequency-dependent solvent friction and torsional damping in liquid 1,2-difluoroethane

    Science.gov (United States)

    MacPhail, Richard A.; Monroe, Frances C.

    1991-04-01

    We have used Raman spectroscopy to study the torsional dynamics, rotational dynamics, and conformational solvation energy of liquid 1,2-difluoroethane. From the Raman intensities, we obtain Δ H(g-t) = -2.4±0.1 kcal/mol, indicating strong dipolar solvation of the gauche conformer. We analyze the Raman linewidths of the CCF bending bands to obtain the zero-frequency torsional damping coefficient or well friction for the gauche conformer, and from the linewidth of the torsion band we obtain the friction evaluated at the torsional frequency. The zero-frequency well friction shows deviations from hydrodynamic behavior reminiscent of those observed for barrier friction, whereas the high-frequency friction is considerably smaller in magnitude and independent of temperature and viscosity. The zero-frequency torsional friction correlates linearly with the rotational friction. It is argued that the small amplitude of the torsional fluctuations emphasizes the short distance, or high wavevector components of the solvent friction. Dielectric friction apparently does not contribute to the torsional friction at the observed frequencies.

  13. Torsion of the gallbladder: a case report

    Directory of Open Access Journals (Sweden)

    Ijaz Samia

    2008-07-01

    Full Text Available Abstract Introduction Torsion of the gallbladder is a rare condition that most commonly affects the elderly. Pre-operative diagnosis is the exception rather than the rule. Any delay in treatment can be fatal as the gallbladder may rupture, leading to biliary peritonitis. Case presentation We present the case of an 80-year-old woman who was admitted with right upper quadrant pain initially thought to be secondary to acute cholecystitis. Subsequent ultrasound and computed tomography scans of the abdomen revealed signs suggestive of acute cholecystitis but neither modality detected any gallstones. As the patient's symptoms failed to resolve on conservative management, she was taken to theatre for an open cholecystectomy. Intra-operatively, the gallbladder had undergone complete torsion and appeared gangrenous. A routine cholecystectomy followed and she recovered from the operation without incident. Conclusion It is rare to diagnose torsion of the gallbladder pre-operatively despite advances in diagnostic imaging. However, this differential diagnosis should be borne in mind particularly in the elderly patient, without proven gallstones, who fails to improve on conservative management. An emergency cholecystectomy is indicated in the event of diagnosing torsion of the gallbladder to avert the potentially lethal sequelae of biliary peritonitis.

  14. Chemical shift-selective snapshot FLASH MR imaging in combination with inversion-recovery T1 contrast at different field strengths

    International Nuclear Information System (INIS)

    Matthaei, D.; Haase, A.; Henrich, D.; Duhmke, E.

    1991-01-01

    With fast MR imaging, chemical shift contract becomes available to the clinician in seconds. The purpose of this paper is to evaluate the combination of chemical shift selective (CHESS) MR imaging using the snapshot FLASH MR method with the inversion-recovery technique and to obtain information concerning the signal-to-noise and chemical shift with the presaturation method at different field strengths. Investigations with volunteers and experimental animals were done at 2 and 3 T (whole body) and in a 4.7-T animal image. For the inversion-recovery experiments, saturation was done before every snapshot FLASH image. With increasing field strength due to signal-to-noise and chemical shift advantages, the method performs better. Increasing T1 values are also important at high field strengths. The combined technique is useful only for T1 water images with fat saturation. It also allows fast quantification of T1 in water-containing organs and pathologic processes. At high field strengths, fast CHESS and T1 imaging promise fast quantitative information. This is a possible argument for clinical high-field-strength MR imagining along with MR spectroscopy

  15. Ultrasonographic diagnosis of torsion of testicular appendages

    International Nuclear Information System (INIS)

    Esparza, J.; Gonzalez, A.; Cordero, J. L.

    2000-01-01

    To determine the efficacy of ultrasound in boys presenting torsion of a testicular appendage. A series of 30 boys with acute scrotal pain due to torsion of a testicular appendage was studied. Nine patients underwent surgery. The clinical findings and course in the remaining 21 suggested the presence of this abnormality. All of them underwent conventional and color Doppler ultrasound using a 7.5 MHz transducer. In 15 boys, ultrasound images depicted the affected appendage as a mass between the epididymal head and the testicle. In 13 cases, only signs of a inflammatory reaction, with enlargement of the epididymal head and tunicas presenting hyperflow and hydrocele, mimicking acute epididymities. In two cases, the images were normal. There is no definitive, distinguishing ultrasound image corresponding to testicular appendage torsion. Therefore, this diagnostic technique should be accompanied by clinical assessment. (Author) 14 refs

  16. Étude expérimentale du comportement cyclique d'un acier du type 316 L sous chargement multiaxial complexe en traction-torsion-pressions interne et externe

    Science.gov (United States)

    Bocher, L.; Delobelle, P.

    1997-09-01

    This paper is concerned with the experimental determination of the behaviour of a 316 L austenitic stainless steel at room temperature and under non proportional cyclic strainings in tension-torsion- internal and external pressures. The two or three sinusoïdal strains were applied both in and out-of-phase and the main investigations deal with the additional hardening due to multiaxiality of the loadings. Typical stabilized hysteresis loops are presented. With respect to the maximum additional hardening the different tests can be classified as follows : in phase tests, out-of-phase internal-external pressures tests, out-of-phase tension-torsion tests and finally tension-torsion-pressure with significant phase angles A device is presented which allows cyclic tests to be performed on tubes for loadings in tension-torsion-internal and external pressures. It is composed of a medium pressure chamber enclosing the gage length of the test specimen, directly fixed on the specimen and connected to two pressure regulators. The specimen is also fastened to the jaws of a hydraulic tensile-torsion machine through two extension rods. The entire device is controlled with the help of strain gauges set directly on the gage zone of the test specimen. Different tests have been performed at ambient temperature on an austenitic stainless steel which has the particularity of presenting a strong supplementary hardening connected to the non-radiality of the loadings. The influence of the phase shift parameters, namely the angles δ and \\varphi (δ: tension-torsion, \\varphi: tension-pressures) for two or three cyclic sinusoïdal components and for a total equivalent strain amplitude level imposed at 0.4% was studied. The ratios of the maximum strain amplitudes were respectively fixed at r_2 = 1 and r_1 = ± 1 (r_2: tension-torsion and r_1: tension-pressures). These tests allowed both the hypotheses made in stress calculations and the whole of the experimental set up to be validated. They

  17. Calculation of NMR chemical shifts. 7. Gauge-invariant INDO method

    Science.gov (United States)

    Fukui, H.; Miura, K.; Hirai, A.

    A gauge-invariant INDO method based on the coupled Hartree-Fuck perturbation theory is presented and applied to the calculation of 1H and 13C chemical shifts of hydrocarbons including ring compounds. Invariance of the diamagnetic and paramagnetic shieldings with respect to displacement of the coordinate origin is discussed. Comparison between calculated and experimental results exhibits fairly good agreement, provided that the INDO parameters of Ellis et al. (J. Am. Chem. Soc.94, 4069 (1972)) are used with the inclusion of all multicenter one-electron integrals.

  18. Determination of the bonding of alkyl monolayers to the Si(111) surface using chemical-shift, scanned-energy photoelectron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Terry, J.; Linford, M.R.; Wigren, C.; Cao, R.; Pianetta, P.; Chidsey, C.E. [Stanford University, Stanford, California 94309 (United States)

    1997-08-01

    The bonding of alkyl monolayers to Si(111) surfaces has been studied by conventional x-ray photoelectron spectroscopy (XPS) and chemical-shift, scanned-energy photoelectron diffraction (PED) using synchrotron radiation. Two very different wet-chemical methods have been used to prepare the alkyl monolayers: (i) olefin insertion into the H{endash}Si bond on the H{endash}Si(111) surface, and (ii) replacement of Cl on the Cl{endash}Si(111) surface by an alkyl group from an alkyllithium reagent. In both cases, XPS has revealed a C 1s signal chemically shifted to lower binding energy, which we have assigned to carbon bonded to silicon. PED has shown that both preparative methods result in carbon bonded in an atop site with the expected C{endash}Si bond length of 1.85{plus_minus}0.05{Angstrom}. Chemical-shift, scanned-energy photoelectron diffraction is a particularly valuable probe of local structure at surfaces that contain the same element in multiple, chemically distinct environments. {copyright} {ital 1997 American Institute of Physics.}

  19. Determination of the bonding of alkyl monolayers to the Si(111) surface using chemical-shift, scanned-energy photoelectron diffraction

    International Nuclear Information System (INIS)

    Terry, J.; Linford, M.R.; Wigren, C.; Cao, R.; Pianetta, P.; Chidsey, C.E.

    1997-01-01

    The bonding of alkyl monolayers to Si(111) surfaces has been studied by conventional x-ray photoelectron spectroscopy (XPS) and chemical-shift, scanned-energy photoelectron diffraction (PED) using synchrotron radiation. Two very different wet-chemical methods have been used to prepare the alkyl monolayers: (i) olefin insertion into the H endash Si bond on the H endash Si(111) surface, and (ii) replacement of Cl on the Cl endash Si(111) surface by an alkyl group from an alkyllithium reagent. In both cases, XPS has revealed a C 1s signal chemically shifted to lower binding energy, which we have assigned to carbon bonded to silicon. PED has shown that both preparative methods result in carbon bonded in an atop site with the expected C endash Si bond length of 1.85±0.05 Angstrom. Chemical-shift, scanned-energy photoelectron diffraction is a particularly valuable probe of local structure at surfaces that contain the same element in multiple, chemically distinct environments. copyright 1997 American Institute of Physics

  20. Solvation effects on chemical shifts by embedded cluster integral equation theory.

    Science.gov (United States)

    Frach, Roland; Kast, Stefan M

    2014-12-11

    The accurate computational prediction of nuclear magnetic resonance (NMR) parameters like chemical shifts represents a challenge if the species studied is immersed in strongly polarizing environments such as water. Common approaches to treating a solvent in the form of, e.g., the polarizable continuum model (PCM) ignore strong directional interactions such as H-bonds to the solvent which can have substantial impact on magnetic shieldings. We here present a computational methodology that accounts for atomic-level solvent effects on NMR parameters by extending the embedded cluster reference interaction site model (EC-RISM) integral equation theory to the prediction of chemical shifts of N-methylacetamide (NMA) in aqueous solution. We examine the influence of various so-called closure approximations of the underlying three-dimensional RISM theory as well as the impact of basis set size and different treatment of electrostatic solute-solvent interactions. We find considerable and systematic improvement over reference PCM and gas phase calculations. A smaller basis set in combination with a simple point charge model already yields good performance which can be further improved by employing exact electrostatic quantum-mechanical solute-solvent interaction energies. A larger basis set benefits more significantly from exact over point charge electrostatics, which can be related to differences of the solvent's charge distribution.

  1. Torsional stresses in the transverse fillet weld tubular joints

    NARCIS (Netherlands)

    Gunay, D.; Aydemir, A.; Özer, H.

    1996-01-01

    Torsional stresses, 'tre and tel , in tbe transverse fillet tubular weld joint subjected to torsional load have been analyzed by the finite element method using triangular and quadrilateral izoparametric axisymmetric fourier type torus finite elements. There is an axisymmetry with respect to

  2. Isolated Fallopian Tube Torsion in Adolescents

    Directory of Open Access Journals (Sweden)

    S. Rajaram

    2013-01-01

    Full Text Available Background. Fallopian tube torsion is a rare cause of acute abdomen, occurring commonly in females of reproductive age. It lacks pathognomonic symptoms, signs, or imaging features, thus causing delay in surgical intervention. Case. We report two cases of isolated fallopian tube torsion in adolescent girls. In the first case a 19-year-old patient presented with acute pain in the left iliac region associated with episodes of vomiting for one day and mild tenderness on examination. Laparoscopy revealed left sided twisted fallopian tube associated with hemorrhagic cyst of ovary. The tube was untwisted and salvaged. In another case an 18-year-old virgin girl presented with similar complaints since one week, associated with mild tenderness in the lower abdomen and tender cystic mass on per rectal examination. On laparoscopy right twisted fallopian tube associated with a paratubal cyst was found. Salpingectomy was done as the tube was gangrenous. Conclusion. Fallopian tube torsion, though rare, should be considered in women of reproductive age with unilateral pelvic pain. Early diagnostic laparoscopy is important for an accurate diagnosis and could salvage the tube.

  3. Spin-torsion effects in the hyperfine structure of methanol

    International Nuclear Information System (INIS)

    Coudert, L. H.; Gutlé, C.; Huet, T. R.; Grabow, J.-U.; Levshakov, S. A.

    2015-01-01

    The magnetic hyperfine structure of the non-rigid methanol molecule is investigated experimentally and theoretically. 12 hyperfine patterns are recorded using molecular beam microwave spectrometers. These patterns, along with previously recorded ones, are analyzed in an attempt to evidence the effects of the magnetic spin-torsion coupling due to the large amplitude internal rotation of the methyl group [J. E. M. Heuvel and A. Dymanus, J. Mol. Spectrosc. 47, 363 (1973)]. The theoretical approach setup to analyze the observed data accounts for this spin-torsion in addition to the familiar magnetic spin-rotation and spin-spin interactions. The theoretical approach relies on symmetry considerations to build a hyperfine coupling Hamiltonian and spin-rotation-torsion wavefunctions compatible with the Pauli exclusion principle. Although all experimental hyperfine patterns are not fully resolved, the line position analysis yields values for several parameters including one describing the spin-torsion coupling

  4. The physics of detecting torsion and placing limits on its effects

    International Nuclear Information System (INIS)

    Stoeger, W.R.

    1985-01-01

    The essential principles of torsion-detection physics are presented and several conceivable types of experiments and observations for actually detecting torsion fields are evaluated reemphasizing also the evident impossibility of successfully searching for its manifestations among cosmological relics. In particular, a polarized body, with net intrinsic (fundamental-particle) spin, is essential for detecting a torsion field. One which possesses only orbital angular momentum-rotation-or an unpolarized intrinsic spin density will not feel torsion. The fundamental problem in searching for such fields is the extremely small basic unit of the coupling or interaction energy between the torsion field and spin, epsilonapprox.(8πG'/c 2 )(h 2 /4). The best way of maximizing the total interaction energy is to increase the spin density of the source σ 5 and, at the same time the ''spin number'' Ssub(D) of the detector. (author)

  5. Torsion effect on fully developed flow in a helical pipe

    Science.gov (United States)

    Kao, Hsiao C.

    1987-01-01

    Two techniques, a series expansion method of perturbed Poiseuille flow valid for low Dean numbers and a solution of the complete Navier-Stokes equation applicable to intermediate Dean values, are used to investigate the torsion effect on the fully developed laminar flow in a helical pipe of constant circular cross section. For the secondary flow patterns, the results show that the presence of torsion can produce a significant effect if the ratio of the curvature to the torsion is of order unity. The secondary flow is distorted in these cases. It is noted that the torsion effect is, however, usually small, and that the secondary flow has the usual pattern of a pair of counter-rotating vortices of nearly equal strength.

  6. Benchmark fragment-based 1H, 13C, 15N and 17O chemical shift predictions in molecular crystals†

    Science.gov (United States)

    Hartman, Joshua D.; Kudla, Ryan A.; Day, Graeme M.; Mueller, Leonard J.; Beran, Gregory J. O.

    2016-01-01

    The performance of fragment-based ab initio 1H, 13C, 15N and 17O chemical shift predictions is assessed against experimental NMR chemical shift data in four benchmark sets of molecular crystals. Employing a variety of commonly used density functionals (PBE0, B3LYP, TPSSh, OPBE, PBE, TPSS), we explore the relative performance of cluster, two-body fragment, and combined cluster/fragment models. The hybrid density functionals (PBE0, B3LYP and TPSSh) generally out-perform their generalized gradient approximation (GGA)-based counterparts. 1H, 13C, 15N, and 17O isotropic chemical shifts can be predicted with root-mean-square errors of 0.3, 1.5, 4.2, and 9.8 ppm, respectively, using a computationally inexpensive electrostatically embedded two-body PBE0 fragment model. Oxygen chemical shieldings prove particularly sensitive to local many-body effects, and using a combined cluster/fragment model instead of the simple two-body fragment model decreases the root-mean-square errors to 7.6 ppm. These fragment-based model errors compare favorably with GIPAW PBE ones of 0.4, 2.2, 5.4, and 7.2 ppm for the same 1H, 13C, 15N, and 17O test sets. Using these benchmark calculations, a set of recommended linear regression parameters for mapping between calculated chemical shieldings and observed chemical shifts are provided and their robustness assessed using statistical cross-validation. We demonstrate the utility of these approaches and the reported scaling parameters on applications to 9-tertbutyl anthracene, several histidine co-crystals, benzoic acid and the C-nitrosoarene SnCl2(CH3)2(NODMA)2. PMID:27431490

  7. Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.

    Science.gov (United States)

    Hartman, Joshua D; Kudla, Ryan A; Day, Graeme M; Mueller, Leonard J; Beran, Gregory J O

    2016-08-21

    The performance of fragment-based ab initio(1)H, (13)C, (15)N and (17)O chemical shift predictions is assessed against experimental NMR chemical shift data in four benchmark sets of molecular crystals. Employing a variety of commonly used density functionals (PBE0, B3LYP, TPSSh, OPBE, PBE, TPSS), we explore the relative performance of cluster, two-body fragment, and combined cluster/fragment models. The hybrid density functionals (PBE0, B3LYP and TPSSh) generally out-perform their generalized gradient approximation (GGA)-based counterparts. (1)H, (13)C, (15)N, and (17)O isotropic chemical shifts can be predicted with root-mean-square errors of 0.3, 1.5, 4.2, and 9.8 ppm, respectively, using a computationally inexpensive electrostatically embedded two-body PBE0 fragment model. Oxygen chemical shieldings prove particularly sensitive to local many-body effects, and using a combined cluster/fragment model instead of the simple two-body fragment model decreases the root-mean-square errors to 7.6 ppm. These fragment-based model errors compare favorably with GIPAW PBE ones of 0.4, 2.2, 5.4, and 7.2 ppm for the same (1)H, (13)C, (15)N, and (17)O test sets. Using these benchmark calculations, a set of recommended linear regression parameters for mapping between calculated chemical shieldings and observed chemical shifts are provided and their robustness assessed using statistical cross-validation. We demonstrate the utility of these approaches and the reported scaling parameters on applications to 9-tert-butyl anthracene, several histidine co-crystals, benzoic acid and the C-nitrosoarene SnCl2(CH3)2(NODMA)2.

  8. Testicular torsion

    DEFF Research Database (Denmark)

    Brasso, K; Andersen, L; Kay, L

    1993-01-01

    Thirty-five patients were examined 6-11 years after operation for torsion of the testis. Loss of testicular tissue was significantly associated with long preoperative duration of symptoms and with low postoperative sperm counts. The sex hormones were normal in the majority of patients...... to the sperm count and concentration. Measurement of carnitine levels in seminal plasma, as a sign of vas deferens obstruction or dysfunction of epididymis, and of autoantibodies against spermatozoa revealed no significant findings....

  9. Gastric dilatation-volvulus after splenic torsion in two dogs.

    Science.gov (United States)

    Millis, D L; Nemzek, J; Riggs, C; Walshaw, R

    1995-08-01

    Two dogs developed gastric dilatation-volvulus 2 and 17 months, respectively, after splenectomy for treatment of splenic torsion. Splenic displacement and torsion may stretch the gastric ligaments, allowing increased mobility of the stomach. After splenectomy, an anatomic void may be created in the cranioventral part of the abdomen, contributing to the mobility of the stomach. Veterinarians treating dogs with isolated splenic torsion may wish to consider prophylactic gastropexy at splenectomy, to reduce the chance of future gastric dilatation-volvulus. Prophylactic gastropexy should be done only if the dog's hemodynamic status is stable enough to allow for performance of the additional surgery.

  10. [Torsion of wandering spleen in a teenager: about a case].

    Science.gov (United States)

    Dème, Hamidou; Akpo, Léra Géraud; Fall, Seynabou; Badji, Nfally; Ka, Ibrahima; Guèye, Mohamadou Lamine; Touré, Mouhamed Hamine; Niang, El Hadj

    2016-01-01

    Wandering or migrating spleen is a rare anomaly which is usually described in children. Complications, which include pedicle torsion, are common and can be life-threatening. We report the case of a 17 year-old patient with a long past medical history of epigastric pain suffering from wandering spleen with chronic torsion of the pedicle. The clinical picture was marked by spontaneously painful epigastric mass, evolved over the past 48 hours. Abdominal ultrasound objectified heterogeneous hypertrophied ectopic spleen in epigastric position and a subcapsular hematoma. Doppler showed a torsion of splenic pedicle which was untwisted 2 turns and a small blood stream on the splenic artery. Abdominal CT scan with contrast injection showed a lack of parenchymal enhancement of large epigastric ectopic spleen and a subcapsular hematoma. The diagnosis of wandering spleen with chronic torsion of the pedicle complicated by necrosis and subcapsular hematoma was confirmed. The patient underwent splenectomy. The postoperative course was uneventful. We here discuss the contribution of ultrasound and CT scan in the diagnosis of wandering spleen with chronic torsion of the pedicle.

  11. Torsion of the fallopian tube--a late complication of sterilisation.

    Science.gov (United States)

    Sivanesaratnam, V

    1986-02-01

    Torsion of an intact fallopian tube, unaccompanied by torsion of the ipsilateral ovary, was noted as a complication of bilateral tubal occlusion by the Pomeroy method in a 45-year old Indian woman. The sterilization was performed 5 years previously, at the time of Cesarean section delivery. The patient presented with a history of pain in the right iliac fossa. Laparotomy showed that the distal segment of the right fallopian tube was twisted 3 times on the distal mesosalpinx and appeared tense and gangrenous. The right ovary was normal and a 2 cm gap was noted between the proximal and distal segments of the tube. As a rare complication of the Pomeroy method, the gap in the tube can allow the distal mesosalpinx to act as a pedicle, and with a long mesosalpinx, the fimbriated segment of the tube lies free and may swing and twist to produce torsion. The occurrence of torsion is further promoted by a vascular disturbance leading to venous congestion, edema, and increased weight of the free fimbrial end of the tube. In those patients with a history of sterilization, torsion of the fallopian tube should be considered in the differential diagnosis of acute lower abdominal pain. Torsion of the fallopian tube has also been reported following other methods of tubal occlusion, including cautery and clips.

  12. Aerodynamic stability of long span suspension bridges with low torsional natural frequencies

    DEFF Research Database (Denmark)

    Andersen, Michael Styrk; Johansson, Jens; Brandt, Anders

    2016-01-01

    tests where the torsional frequency was lower than the vertical. But too low torsional stiffness caused large static displacements of the girder at medium–high wind speeds and steady state oscillations driven by a combination of torsional divergence and stalling behavior at the critical wind seed...

  13. Torsional Dynamics of Steerable Needles: Modeling and Fluoroscopic Guidance

    Science.gov (United States)

    Swensen, John P.; Lin, MingDe; Okamura, Allison M.; Cowan, Noah J.

    2017-01-01

    Needle insertions underlie a diversity of medical interventions. Steerable needles provide a means by which to enhance existing needle-based interventions and facilitate new ones. Tip-steerable needles follow a curved path and can be steered by twisting the needle base during insertion, but this twisting excites torsional dynamics that introduce a discrepancy between the base and tip twist angles. Here, we model the torsional dynamics of a flexible rod—such as a tip-steerable needle—during subsurface insertion and develop a new controller based on the model. The torsional model incorporates time-varying mode shapes to capture the changing boundary conditions inherent during insertion. Numerical simulations and physical experiments using two distinct setups—stereo camera feedback in semi-transparent artificial tissue and feedback control with real-time X-ray imaging in optically opaque artificial tissue— demonstrate the need to account for torsional dynamics in control of the needle tip. PMID:24860026

  14. [The functional sport shoe parameter "torsion" within running shoe research--a literature review].

    Science.gov (United States)

    Michel, F I; Kälin, X; Metzger, A; Westphal, K; Schweizer, F; Campe, S; Segesser, B

    2009-12-01

    Within the sport shoe area torsion is described as the twisting and decoupling of the rear-, mid- and forefoot along the longitudinal axis of the foot. Studies have shown that running shoes restrict the torsion of the foot and thus they increase the pronation of the foot. Based on the findings, it is recommended to design running shoes, which allow the natural freedom of movement of the foot. The market introduction of the first torsion concept through adidas(R) took place in 1989. Independently of the first market introduction, only one epidemiological study was conducted in the running shoe area. The study should investigate the occurrence of Achilles tendon problems of the athletes running in the new "adidas Torsion(R) shoes". However, further studies quantifying the optimal region of torsionability concerning the reduction of injury incidence are still missing. Newer studies reveal that the criterion torsion only plays a secondary roll regarding the buying decision. Moreover, athletes are not able to perceive torsionability as a discrete functional parameter. It is to register, that several workgroups are dealing intensively with the detailed analysis of the foot movement based on kinematic multi-segment-models. However, scientific as well as popular scientific contributions display that the original idea of the torsion concept is still not completely understood. Hence, the "inverse" characteristic is postulated. The present literature review leads to the deduction that the functional characteristics of the torsion concept are not fully implemented within the running shoe area. This implies the necessity of scientific studies, which investigate the relevance of a functional torsion concept regarding injury prevention based on basic and applied research. Besides, biomechanical studies should analyse systematically the mechanism and the effects of torsion relevant technologies and systems.

  15. Acute torsion and ischemia of the appendix in a young child

    Directory of Open Access Journals (Sweden)

    Dhruvin H. Hirpara

    2018-04-01

    Full Text Available Torsion of the vermiform appendix is a rare diagnosis; its clinical and radiographic presentation can mimic that of acute appendicitis. We report the case of a two-year-old boy presenting with a one day history of lower abdominal pain and serial ultrasound examinations suspicious for atypical acute appendicitis. Operative findings revealed a necrotic and engorged appendix with a 720° clockwise torsion at its base. Final pathology was consistent with ischemic necrosis in the setting of lymphoid hyperplasia. A brief update on the current body of literature regarding pediatric torsion of the vermiform appendix is provided. Keywords: Appendicitis, Volvulus, Torsion

  16. Incidence and predictive factors of isolated neonatal penile glanular torsion.

    Science.gov (United States)

    Sarkis, Pierrot E; Sadasivam, Muthurajan

    2007-12-01

    To determine the incidence of isolated neonatal penile glanular torsion, describe the basic characteristics, and explore the relationship between foreskin and glans torsion. A prospective survey was conducted of all male newborns admitted to nursery after delivery, or neonates less than 3 months presenting for circumcision. Cases with associated genital malformations were excluded. The incidence of isolated neonatal penile torsion was 27% (95% CI: 22.2%-31.84%), to the left in 99% of cases. In 3.5% of cases, the penis had an angle 20 degrees. Using Spearman's correlational coefficient, deviation of penile raphe from the midline at the foreskin tip had a better correlation with glans torsion than deviation of raphe at the coronal sulcus (0.727 vs 0.570; both significant at pscope of the study.

  17. Torsional Properties of TiNi Shape Memory Alloy Tape for Rotary Actuator

    Science.gov (United States)

    Takeda, K.; Tobushi, H.; Mitsui, K.; Nishimura, Y.; Miyamoto, K.

    2012-12-01

    In order to develop novel shape memory actuators, the torsional deformation of a shape memory alloy (SMA) tape and the actuator models driven by the tape were investigated. The results obtained can be summarized as follows. In the SMA tape subjected to torsion, the martensitic transformation appears along both edges of the tape due to elongation of these elements and grows to the central part. The fatigue life in both the pulsating torsion and alternating torsion is expressed by the unified relationship of the dissipated work in each cycle. Based on an opening and closing door model and a solar-powered active blind model, the two-way rotary driving actuator with a small and simple mechanism can be developed by using torsion of the SMA tape.

  18. Torsion of the Spermatic Cord: Is Bilateral Orchidopexy Really ...

    African Journals Online (AJOL)

    Aim: To evaluate the rationale for bilateral orchidopexy as treatment for unilateral torsion of the testis, by determining how frequently the contralateral testis shows an abnormal pathology in unilateral testicular torsion. Patients and Methods:This is a retrospective study using adult urology patients treated for both acute and ...

  19. Plastic Behavior and Fracture of Aluminum and Copper in Torsion Tests

    International Nuclear Information System (INIS)

    Bressan, Jose Divo

    2007-01-01

    Present work investigates the plastic behavior, work hardening and the beginning of plastic instabilities, of cylindrical specimens deformed by high speed cold plastic torsion tests and at low speed tensile test. The tests were carried out in a laboratory torsion test equipment and an universal tensile test machine. The tensile tests were performed at room temperature in an universal testing machine at low strain rate of 0.034/s. Experimental torsion tests were carried out at constant angular speed that imposed a constant shear strain rate to the specimen. In the tests, the rotation speed were set to 62 rpm and 200 rpm which imposed high strain rates of about 2/s and 6.5/s respectively. The torsion tests performed at room temperature on annealed commercial pure copper and aluminum. Two types of torsion specimen for aluminum were used: solid and tubular. The solid aluminum specimen curves presented various points of maximum torque. The tubular copper specimens showed two points of maximum. Shear bands or shear strain localization at specimen were possibly the mechanism of maximum torque points formation. The work hardening coefficient n and the strain rate sensitivity parameter m were evaluated from the equivalent stress versus strain curve from tensile and torsion tests. The n-value remained constant whereas the m-value increased ten folds for aluminum specimens: from tensile test m= 0.027 and torsion test m= 0.27. However, the hardening curves were sigmoidal

  20. Orientation-dependent surface core-level shifts and chemical shifts on clean and H 2S-covered GaAs

    Science.gov (United States)

    Ranke, W.; Finster, J.; Kuhr, H. J.

    1987-08-01

    Photoelectron spectra of the As 3d and Ga 3d core levels were studied in situ on a cylindrically shaped GaAs single crystal for the six inequivalent orientations (001), (113), (111), (110), (11¯1) and (11¯3). On the clean surface, prepared by molecular beam epitaxy (MBE), surface core levels are shifted by 0.25 to 0.55 eV towards smaller binding energy (BE) for As 3d and -0.25 to -0.35 eV towards higher BE for Ga, depending on orientation. Additional As causes As 3d contributions shifted between -0.45 and -0.7 eV towards higher BE. The position and intensity of them is influenced by H 2S adsorption. At 150 K, H 2S adsorbs preferentially on As sites. As chemical shifts appear at -0.6 to -0.9 eV towards higher BE. Simultaneously, As accumulation occurs on all orientations with the exception of (110). High temperature adsorption (550 K, 720 K) influences mainly the Ga 3d peaks. Two peaks shifted by about -0.45 and -0.8 eV towards higher Be were found which are attributed to Ga atoms with one or two sulfur ligands, respectively. At 720 K, also As depletion is observed. The compatibility of surface core-level positions and intensities with recent structural models for the (111) and (11¯1) surfaces is discussed.

  1. Criteria to average out the chemical shift anisotropy in solid-state NMR when irradiated with BABA I, BABA II, and C7 radiofrequency pulse sequences.

    Science.gov (United States)

    Stephane Mananga, Eugene

    2013-01-01

    Floquet-Magnus expansion is used to study the effect of chemical shift anisotropy in solid-state NMR of rotating solids. The chemical shift interaction is irradiated with two types of radiofrequency pulse sequences: BABA and C7. The criteria for the chemical shift anisotropy to be averaged out in each rotor period are obtained. Copyright © 2013 Elsevier Inc. All rights reserved.

  2. 5D Lovelock gravity: New exact solutions with torsion

    Science.gov (United States)

    Cvetković, B.; Simić, D.

    2016-10-01

    Five-dimensional Lovelock gravity is investigated in the first order formalism. A new class of exact solutions is constructed: the Bañados, Teitelboim, Zanelli black rings with and without torsion. We show that our solution with torsion exists in a different sector of the Lovelock gravity, as compared to the Lovelock Chern-Simons sector or the one investigated by Canfora et al. The conserved charges of the solutions are found using Nester's formula, and the results are confirmed by the canonical method. We show that the theory linearized around the background with torsion possesses two additional degrees of freedom with respect to general relativity.

  3. Thermal characterization of phacoemulsification probes operated in axial and torsional modes.

    Science.gov (United States)

    Zacharias, Jaime

    2015-01-01

    To analyze temperature increases and identify potential sources of heat generated when sleeved and sleeveless phacoemulsification probes were operated in axial and torsional modes using the Infiniti Vision System with the Ozil torsional handpiece. Phacodynamics Laboratory, Pasteur Ophthalmic Clinic, Santiago, Chile. Experimental study. Two computer-controlled thermal transfer systems were developed to evaluate the contribution of internal metal stress and tip-to-sleeve friction on heat generation during phacoemulsification using axial and torsional ultrasound modalities. Both systems incorporated infrared thermal imaging and used a black-body film to accurately capture temperature measurements. Axial mode was consistently associated with greater temperature increases than torsional mode whether tips were operated with or without sleeves. In tests involving bare tips, axial mode and torsional mode peaked at 51.7°C and 34.2°C, respectively. In an example using sleeved tips in which a 30.0 g load was applied for 1 second, temperatures for axial mode reached 45°C and for torsional mode, 38°C. Friction between the sleeved probe and the incisional wall contributed more significantly to the temperature increase than internal metal stress regardless of the mode used. In all experiments, the temperature increase observed with axial mode was greater than that observed with torsional mode, even when conditions such as power or amplitude and flow rate were varied. Tip-to-sleeve friction was a more dominant source of phaco probe heating than internal metal stress. The temperature increase due to internal metal stress was greater with axial mode than with torsional mode. Dr. Zacharias received research funding from Alcon Laboratories, Inc., to conduct this study. He has no financial or proprietary interest in any material or method mentioned. Copyright © 2015 ASCRS and ESCRS. Published by Elsevier Inc. All rights reserved.

  4. Asymmetric magnetoimpedance in amorphous microwires due to bias current: Effect of torsional stress

    International Nuclear Information System (INIS)

    Buznikov, N.A.; Antonov, A.S.; Granovsky, A.B.

    2014-01-01

    The influence of torsional stress on the asymmetric magnetoimpedance in a glass-coated negative magnetostrictive amorphous microwire due to bias current is studied theoretically. The longitudinal and off-diagonal impedance components are found assuming a simplified spatial distribution of the magnetoelastic anisotropy induced by the torsional stress. The asymmetry in the field dependence of the impedance components is attributed to the combination of the circular magnetic field produced by the bias current and a helical anisotropy induced by the torsional stress. The asymmetry in the magnetoimpedance and the low-field hysteresis are analyzed as a function of the bias current and torsional stress. It is shown that the application of torsional stress significantly changes the value of the bias current required to suppress the hysteresis effect. The results obtained may be useful for applications in magnetic-field and stress sensors. - Highlights: • Effects of torsional stress on magnetoimpedance in amorphous microwire are studied. • Asymmetry in magnetoimpedance is analyzed as a function of bias current and stress. • Torsional stress changes the anisotropy and effects on the microwire impedance. • Field-dependence of impedance is anhysteretic when bias current exceeds threshold value. • Threshold bias current can be tuned by the application of torsional stress

  5. Asymmetric magnetoimpedance in amorphous microwires due to bias current: Effect of torsional stress

    Energy Technology Data Exchange (ETDEWEB)

    Buznikov, N.A., E-mail: n_buznikov@mail.ru [Scientific-Research Institute of Natural Gases and Gas Technologies – GAZPROM VNIIGAZ, Razvilka, Leninsky District, Moscow Region 142717 (Russian Federation); Antonov, A.S. [Institute for Theoretical and Applied Electrodynamics, Russian Academy of Sciences, Moscow 125412 (Russian Federation); Granovsky, A.B. [Faculty of Physics, M.V. Lomonosov Moscow State University, Moscow 119992 (Russian Federation)

    2014-04-15

    The influence of torsional stress on the asymmetric magnetoimpedance in a glass-coated negative magnetostrictive amorphous microwire due to bias current is studied theoretically. The longitudinal and off-diagonal impedance components are found assuming a simplified spatial distribution of the magnetoelastic anisotropy induced by the torsional stress. The asymmetry in the field dependence of the impedance components is attributed to the combination of the circular magnetic field produced by the bias current and a helical anisotropy induced by the torsional stress. The asymmetry in the magnetoimpedance and the low-field hysteresis are analyzed as a function of the bias current and torsional stress. It is shown that the application of torsional stress significantly changes the value of the bias current required to suppress the hysteresis effect. The results obtained may be useful for applications in magnetic-field and stress sensors. - Highlights: • Effects of torsional stress on magnetoimpedance in amorphous microwire are studied. • Asymmetry in magnetoimpedance is analyzed as a function of bias current and stress. • Torsional stress changes the anisotropy and effects on the microwire impedance. • Field-dependence of impedance is anhysteretic when bias current exceeds threshold value. • Threshold bias current can be tuned by the application of torsional stress.

  6. Bicavitary effusion secondary to liver lobe torsion in a dog

    Directory of Open Access Journals (Sweden)

    Khan Z

    2016-04-01

    Full Text Available Zaheda Khan,1 Kathryn Gates,2 Stephen A Simpson,31Emergency and Critical Care, Animal Specialty and Emergency Center, Los Angeles, CA, 2Emergency and Critical Care, Advanced Critical Care, Emergency and Specialty Services, Culver City, CA 3Emergency and Critical Care, Southern California Veterinary Specialty Hospital, Irvine, CA, USA Abstract: We described the diagnosis and successful treatment of pleural and peritoneal effusion secondary to liver lobe torsion in a dog. A 12-year-old female spayed Borzoi dog was referred for heart failure. Emergency room thoracic and abdominal ultrasound showed a large volume of pleural effusion with mild peritoneal effusion and an abdominal mass. Pleural fluid analysis classified the effusion as exudative. A complete ultrasound revealed mild peritoneal effusion and decreased blood flow to the right liver lobe. Other causes of bicavitary effusion were ruled out based on blood work, ultrasound, echocardiogram, and computed tomography. The patient was taken to surgery and diagnosed with caudate liver lobe torsion and had a liver lobectomy. At the 2-week postoperative recheck, the patient was doing well and there was complete resolution of the pleural effusion. Liver lobe torsion is a rare occurrence in dogs and can be difficult to diagnose. Clinical signs are nonspecific for liver lobe torsion and patients may present in respiratory distress with significant pleural fluid accumulation. When assessing patients with pleural and peritoneal effusion, liver lobe torsion should be considered as a differential diagnosis.Keywords: pleural effusion, peritoneal effusion, hepatic torsion

  7. Gauge fields in a torsion field

    International Nuclear Information System (INIS)

    Rosu, Ion

    2004-01-01

    In this paper we analyse the motion and the field equations in a non-null curvature and torsion space. In this 4-n dimensional space, the connection coefficients are γ bc a = 1/2S bc a + 1/2T bc a, where S bc a is the symmetrical part and T bc a are the components of the torsion tensor. We will consider that all the fields depend on x = x α , α = 1,2,3,4 and do not depend on y = y k , k=1,2,...,n. The factor S bc a depends on the components of the metric tensor g αβ (x) and on the gauge fields A ν s 0 (x) and the components of the torsion depend only on the gauge fields A ν s 0 (x). We take into consideration the particular case for which the geodesic equations coincide with the motion equations in the presence of the gravitational and the gauge fields. In this case the field equations are Einstein equations in a 4-n dimensional space. We show that both the geodesic equations and the field equations can be obtained from a variational principle. (author)

  8. Postoperative influences of the torsional phacoemulsification on foveal thickness and corneal edema

    Directory of Open Access Journals (Sweden)

    Lei Li

    2014-05-01

    Full Text Available AIM: To report the influences onfoveal thickness and corneal edema after torsional phacoemulsification.METHODS: Totally 52 patients(52 eyeswith age-related cataract were randomly assigned to phacoemulsification using torsional mode(26 eyesor conventional ultrasound mode(26 eyes. The foveal thickness examined by optical coherence tomography(OCTafter surgery at 1, 4 and 12wk and corneal edema was examined by slit lamp after surgery at 1d.RESULTS: The postoperative averagefoveal thickness datas of the two groups, comparing with corresponding preoperative datas, were significantly augmented at 1, 4 and 12wk(PPP>0.05. The effects of corneal edema in torsional group were slighter(PCONCLUSION: The postoperative influences onfoveal thickness and corneal edema with torsional mode are slighter than that with ultrasound mode, and the postoperative reactions with torsional mode are efficiently reduced.

  9. Theoretical model for the mechanical behavior of prestressed beams under torsion

    Directory of Open Access Journals (Sweden)

    Sérgio M.R. Lopes

    2014-12-01

    Full Text Available In this article, a global theoretical model previously developed and validated by the authors for reinforced concrete beams under torsion is reviewed and corrected in order to predict the global behavior of beams under torsion with uniform longitudinal prestress. These corrections are based on the introduction of prestress factors and on the modification of the equilibrium equations in order to incorporate the contribution of the prestressing reinforcement. The theoretical results obtained with the new model are compared with some available results of prestressed concrete (PC beams under torsion found in the literature. The results obtained in this study validate the proposed computing procedure to predict the overall behavior of PC beams under torsion.

  10. Protein structure validation and refinement using amide proton chemical shifts derived from quantum mechanics

    DEFF Research Database (Denmark)

    Christensen, Anders Steen; Linnet, Troels Emtekær; Borg, Mikael

    2013-01-01

    We present the ProCS method for the rapid and accurate prediction of protein backbone amide proton chemical shifts - sensitive probes of the geometry of key hydrogen bonds that determine protein structure. ProCS is parameterized against quantum mechanical (QM) calculations and reproduces high level...

  11. On the geometrization of electromagnetism by torsion

    International Nuclear Information System (INIS)

    Fonseca Neto, J.B. da.

    1984-01-01

    The possibility of electromagnetism geometrization using an four dimension Cartan geometry is investigated. The Lagrangian density which presents dual invariance for dyons electrodynamics formulated in term of two potentials is constructed. This theory by association of two potentials with track and with torsion pseudo-track and of the field with torsion covariant divergent is described. The minimum coupling of particle gravitational field of scalar and spinorial fields with dyon geometry theory by the minimum coupling of these fields with Cartan geometry was obtained. (author)

  12. Differentiation of osteoporotic and neoplastic vertebral fractures by chemical shift {in-phase and out-of phase} MR imaging

    International Nuclear Information System (INIS)

    Ragab, Yasser; Emad, Yasser; Gheita, Tamer; Mansour, Maged; Abou-Zeid, A.; Ferrari, Serge; Rasker, Johannes J.

    2009-01-01

    Objective: The objective of this study was to establish the cut-off value of the signal intensity drop on chemical shift magnetic resonance imaging (MRI) with appropriate sensitivity and specificity to differentiate osteoporotic from neoplastic wedging of the spine. Patients and methods: All patients with wedging of vertebral bodies were included consecutively between February 2006 and January 2007. A chemical shift MRI was performed and signal intensity after (in-phase and out-phase) images were obtained. A DXA was performed in all. Results: A total of 40 patients were included, 20 with osteoporotic wedging (group 1) and 20 neoplastic (group 2). They were 21 males and 19 females. Acute vertebral collapse was observed in 15 patients in group 1 and subacute collapse in another 5 patients, while in group 2, 11 patients showed acute collapse and 9 patients (45%) showed subacute vertebral collapse. On the chemical shift MRI a substantial reduction in signal intensity was found in all lesions in both groups. The proportional changes observed in signal intensity of bone marrow lesions on in-phase compared with out-of-phase images showed significant differences in both groups (P < 0.05). At a cut-off value of 35%, the observed sensitivity of out-of-phase images was 95%, specificity was 100%, positive predictive value was 100% and negative predictive value was 95.2%. Conclusion: A chemical shift MRI is useful in order to differentiate patients with vertebral collapse due to underlying osteoporosis or neoplastic process.

  13. Measuring 13Cβ chemical shifts of invisible excited states in proteins by relaxation dispersion NMR spectroscopy

    International Nuclear Information System (INIS)

    Lundstroem, Patrik; Lin Hong; Kay, Lewis E.

    2009-01-01

    A labeling scheme is introduced that facilitates the measurement of accurate 13 C β chemical shifts of invisible, excited states of proteins by relaxation dispersion NMR spectroscopy. The approach makes use of protein over-expression in a strain of E. coli in which the TCA cycle enzyme succinate dehydrogenase is knocked out, leading to the production of samples with high levels of 13 C enrichment (30-40%) at C β side-chain carbon positions for 15 of the amino acids with little 13 C label at positions one bond removed (∼5%). A pair of samples are produced using [1- 13 C]-glucose/NaH 12 CO 3 or [2- 13 C]-glucose as carbon sources with isolated and enriched (>30%) 13 C β positions for 11 and 4 residues, respectively. The efficacy of the labeling procedure is established by NMR spectroscopy. The utility of such samples for measurement of 13 C β chemical shifts of invisible, excited states in exchange with visible, ground conformations is confirmed by relaxation dispersion studies of a protein-ligand binding exchange reaction in which the extracted chemical shift differences from dispersion profiles compare favorably with those obtained directly from measurements on ligand free and fully bound protein samples

  14. Additivity for parametrized topological Euler characteristic and Reidemeister torsion

    OpenAIRE

    Badzioch, Bernard; Dorabiala, Wojciech

    2005-01-01

    Dwyer, Weiss, and Williams have recently defined the notions of parametrized topological Euler characteristic and parametrized topological Reidemeister torsion which are invariants of bundles of compact topological manifolds. We show that these invariants satisfy additivity formulas paralleling the additive properties of the classical Euler characteristic and Reidemeister torsion of finite CW-complexes.

  15. Tibial torsion in non-arthritic Indian adults: A computer tomography study of 100 limbs

    Directory of Open Access Journals (Sweden)

    Mullaji Arun

    2008-01-01

    Full Text Available Background: Knowledge of normal tibial torsion is mandatory during total knee replacement (TKR, deformity correction and fracture management of tibia. Different values of tibial torsion have been found in different races due to biological and mechanical factors. Value of normal tibial torsion in Indian limbs is not known, hence this study to determine the norm of tibial torsional value in normal Indian population. Materials and Methods: Computer tomography (CT scans were performed in 100 non-arthritic limbs of 50 Indian adults (42 males, eight females; age 26-40 years. Value of tibial torsion was measured using dorsal tangent to tibial condyles proximally and bimalleolar axis distally. Results: Normal tibial torsion was found to be 21.6 ± 7.6 (range 4.8 to 39.5 with none of the values in internal rotation. Right tibia was externally rotated by 2 degrees as compared to the left side ( P 0.029. No significant difference was found in male and female subjects. Value of tibial torsion was less than in Caucasian limbs, but was comparable to Japanese limbs when studies using similar measurement technique were compared. Conclusions: Indian limbs have less tibial torsion than Caucasian limbs but the value of tibial torsion is comparable to Japanese limbs.

  16. Empirical isotropic chemical shift surfaces

    International Nuclear Information System (INIS)

    Czinki, Eszter; Csaszar, Attila G.

    2007-01-01

    A list of proteins is given for which spatial structures, with a resolution better than 2.5 A, are known from entries in the Protein Data Bank (PDB) and isotropic chemical shift (ICS) values are known from the RefDB database related to the Biological Magnetic Resonance Bank (BMRB) database. The structures chosen provide, with unknown uncertainties, dihedral angles φ and ψ characterizing the backbone structure of the residues. The joint use of experimental ICSs of the same residues within the proteins, again with mostly unknown uncertainties, and ab initio ICS(φ,ψ) surfaces obtained for the model peptides For-(l-Ala) n -NH 2 , with n = 1, 3, and 5, resulted in so-called empirical ICS(φ,ψ) surfaces for all major nuclei of the 20 naturally occurring α-amino acids. Out of the many empirical surfaces determined, it is the 13C α ICS(φ,ψ) surface which seems to be most promising for identifying major secondary structure types, α-helix, β-strand, left-handed helix (α D ), and polyproline-II. Detailed tests suggest that Ala is a good model for many naturally occurring α-amino acids. Two-dimensional empirical 13C α - 1 H α ICS(φ,ψ) correlation plots, obtained so far only from computations on small peptide models, suggest the utility of the experimental information contained therein and thus they should provide useful constraints for structure determinations of proteins

  17. Lanthanide shift reagents, binding, shift mechanisms and exchange

    International Nuclear Information System (INIS)

    Boer, J.W.M. de

    1977-01-01

    Paramagnetic lanthanide shift reagents, when added to a solution of a substrate, induce shifts in the nuclear magnetic resonance (NMR) spectrum of the substrate molecules. The induced shifts contain information about the structure of the shift reagent substrate complex. The structural information, however, may be difficult to extract because of the following effects: (1) different complexes between shift reagent and substrate may be present in solution, e.g. 1:1 and 1:2 complexes, and the shift observed is a weighed average of the shifts of the substrate nuclei in the different complexes; (2) the Fermi contact interaction, arising from the spin density at the nucleus, contributes to the induced shift; (3) chemical exchange effects may complicate the NMR spectrum. In this thesis, the results of an investigation into the influence of these effects on the NMR spectra of solutions containing a substrate and LSR are presented. The equations describing the pseudo contact and the Fermi contact shift are derived. In addition, it is shown how the modified Bloch equations describing the effect of the chemical exchange processes occurring in the systems studied can be reduced to the familiar equations for a two-site exchange case. The binding of mono- and bifunctional ethers to the shift reagent are reported. An analysis of the induced shifts is given. Finally, the results of the experiments performed to study the exchange behavior of dimethoxyethane and heptafluorodimethyloctanedionato ligands are presented

  18. High-pressure torsion of hafnium

    International Nuclear Information System (INIS)

    Edalati, Kaveh; Horita, Zenji; Mine, Yoji

    2010-01-01

    Pure Hf (99.99%) is processed by high-pressure torsion (HPT) under pressures of 4 and 30 GPa to form an ultrafine-grained structure with a gain size of ∼180 nm. X-ray diffraction analysis shows that, unlike Ti and Zr, no ω phase formation is detected after HPT processing even under a pressure of 30 GPa. A hydride formation is detected after straining at the pressure of 4 GPa. The hydride phase decomposes either by application of a higher pressure as 30 GPa or by unloading for prolong time after HPT processing. Microhardness, tensile and bending tests show that a high hardness (360 Hv) and an appreciable ductility (8%) as well as high tensile and bending strength (1.15 and 2.75 GPa, respectively) are achieved following the high-pressure torsion.

  19. Effect of Torsional and Fatigue Preloading on HyFlex EDM Files.

    Science.gov (United States)

    Shen, Ya; Tra, Charles; Hieawy, Ahmed; Wang, Zhejun; Haapasalo, Markus

    2018-04-01

    The purpose of this study was to evaluate the effect of a low amount of torsional preloading on the fatigue life and different degrees of cyclic fatigue on torsional failure of HyFlex EDM (EDM; Coltene-Whaledent, Allstetten, Switzerland) and HyFlex CM (CM; Coltene-Whaledent) instruments. EDM and CM files were used. The fatigue resistance was examined in a 5-mm radius and 60° single curve, and the mean number of cycles to failure (N f ) was recorded. The torque and rotation angles at failure of the instruments were measured according to ISO 3630-1. New files were precycled to 0%, 50%, and 75% of the N f , and torsional tests were then performed. Other new files were preloaded at 5%, 15%, 25%, and 50% of the mean rotation angles before the fatigue test. The fracture surfaces of the fragments were examined under a scanning electron microscope. The fatigue resistance of EDM instruments was higher than that of CM instruments (P EDM at 15% preloading (P EDM files even with 50% torsional preloading was significantly higher than unused CM files (P EDM files. Moderate precycling (50%) of EDM files increased their torsional resistance. The fractographic patterns corresponded to the pattern defined by the last stage test. A low amount (15%) of torsional preloading reduced the fatigue resistance of EDM files, whereas even extensive (75%) precyclic fatigue was not detrimental to their torsional resistance. Copyright © 2017 American Association of Endodontists. Published by Elsevier Inc. All rights reserved.

  20. Brans-Dicke theory in general space-time with torsion

    International Nuclear Information System (INIS)

    Kim, S.

    1986-01-01

    The Brans-Dicke theory in the general space-time endowed with torsion is investigated. Since the gradient of the scalar field as well as the intrinsic spin generate the torsion field, the interaction term of the spin-scalar field appears in the wave equation. The equations of motion are satisfied with the conservation laws

  1. Pressure dependence of side chain 13C chemical shifts in model peptides Ac-Gly-Gly-Xxx-Ala-NH2.

    Science.gov (United States)

    Beck Erlach, Markus; Koehler, Joerg; Crusca, Edson; Munte, Claudia E; Kainosho, Masatsune; Kremer, Werner; Kalbitzer, Hans Robert

    2017-10-01

    For evaluating the pressure responses of folded as well as intrinsically unfolded proteins detectable by NMR spectroscopy the availability of data from well-defined model systems is indispensable. In this work we report the pressure dependence of 13 C chemical shifts of the side chain atoms in the protected tetrapeptides Ac-Gly-Gly-Xxx-Ala-NH 2 (Xxx, one of the 20 canonical amino acids). Contrary to expectation the chemical shifts of a number of nuclei have a nonlinear dependence on pressure in the range from 0.1 to 200 MPa. The size of the polynomial pressure coefficients B 1 and B 2 is dependent on the type of atom and amino acid studied. For H N , N and C α the first order pressure coefficient B 1 is also correlated to the chemical shift at atmospheric pressure. The first and second order pressure coefficients of a given type of carbon atom show significant linear correlations suggesting that the NMR observable pressure effects in the different amino acids have at least partly the same physical cause. In line with this observation the magnitude of the second order coefficients of nuclei being direct neighbors in the chemical structure also are weakly correlated. The downfield shifts of the methyl resonances suggest that gauche conformers of the side chains are not preferred with pressure. The valine and leucine methyl groups in the model peptides were assigned using stereospecifically 13 C enriched amino acids with the pro-R carbons downfield shifted relative to the pro-S carbons.

  2. Reassigning the Structures of Natural Products Using NMR Chemical Shifts Computed with Quantum Mechanics: A Laboratory Exercise

    Science.gov (United States)

    Palazzo, Teresa A.; Truong, Tiana T.; Wong, Shirley M. T.; Mack, Emma T.; Lodewyk, Michael W.; Harrison, Jason G.; Gamage, R. Alan; Siegel, Justin B.; Kurth, Mark J.; Tantillo, Dean J.

    2015-01-01

    An applied computational chemistry laboratory exercise is described in which students use modern quantum chemical calculations of chemical shifts to assign the structure of a recently isolated natural product. A pre/post assessment was used to measure student learning gains and verify that students demonstrated proficiency of key learning…

  3. Mechanical Design of AM Fabricated Prismatic Rods under Torsion

    Directory of Open Access Journals (Sweden)

    Manzhirov Alexander V.

    2017-01-01

    Full Text Available We study the stress-strain state of viscoelastic prismatic rods fabricated or repaired by additive manufacturing technologies under torsion. An adequate description of the processes involved is given by methods of a new scientific field, mechanics of growing solids. Three main stages of the deformation process (before the beginning of growth, in the course of growth, and after the termination of growth are studied. Two versions of statement of two problems are given: (i given the torque, find the stresses, displacements, and torsion; (ii given the torsion, find the stresses, displacements, and torque. Solution methods using techniques of complex analysis are presented. The results can be used in mechanical and instrument engineering.

  4. Identifying Stereoisomers by ab-initio Calculation of Secondary Isotope Shifts on NMR Chemical Shieldings

    Directory of Open Access Journals (Sweden)

    Karl-Heinz Böhm

    2014-04-01

    Full Text Available We present ab-initio calculations of secondary isotope effects on NMR chemical shieldings. The change of the NMR chemical shift of a certain nucleus that is observed if another nucleus is replaced by a different isotope can be calculated by computing vibrational corrections on the NMR parameters using electronic structure methods. We demonstrate that the accuracy of the computational results is sufficient to even distinguish different conformers. For this purpose, benchmark calculations for fluoro(2-2Hethane in gauche and antiperiplanar conformation are carried out at the HF, MP2 and CCSD(T level of theory using basis sets ranging from double- to quadruple-zeta quality. The methodology is applied to the secondary isotope shifts for 2-fluoronorbornane in order to resolve an ambiguity in the literature on the assignment of endo- and exo-2-fluoronorbornanes with deuterium substituents in endo-3 and exo-3 positions, also yielding insight into mechanistic details of the corresponding synthesis.

  5. Identifying stereoisomers by ab-initio calculation of secondary isotope shifts on NMR chemical shieldings.

    Science.gov (United States)

    Böhm, Karl-Heinz; Banert, Klaus; Auer, Alexander A

    2014-04-23

    We present ab-initio calculations of secondary isotope effects on NMR chemical shieldings. The change of the NMR chemical shift of a certain nucleus that is observed if another nucleus is replaced by a different isotope can be calculated by computing vibrational corrections on the NMR parameters using electronic structure methods. We demonstrate that the accuracy of the computational results is sufficient to even distinguish different conformers. For this purpose, benchmark calculations for fluoro(2-2H)ethane in gauche and antiperiplanar conformation are carried out at the HF, MP2 and CCSD(T) level of theory using basis sets ranging from double- to quadruple-zeta quality. The methodology is applied to the secondary isotope shifts for 2-fluoronorbornane in order to resolve an ambiguity in the literature on the assignment of endo- and exo-2-fluoronorbornanes with deuterium substituents in endo-3 and exo-3 positions, also yielding insight into mechanistic details of the corresponding synthesis.

  6. Primary decomposition of torsion R[X]-modules

    Directory of Open Access Journals (Sweden)

    William A. Adkins

    1994-01-01

    Full Text Available This paper is concerned with studying hereditary properties of primary decompositions of torsion R[X]-modules M which are torsion free as R-modules. Specifically, if an R[X]-submodule of M is pure as an R-submodule, then the primary decomposition of M determines a primary decomposition of the submodule. This is a generalization of the classical fact from linear algebra that a diagonalizable linear transformation on a vector space restricts to a diagonalizable linear transformation of any invariant subspace. Additionally, primary decompositions are considered under direct sums and tensor product.

  7. Acetone n-radical cation internal rotation spectrum: The torsional potential surface

    International Nuclear Information System (INIS)

    Shea, Dana A.; Goodman, Lionel; White, Michael G.

    2000-01-01

    The one color REMPI and two color ZEKE-PFI spectra of acetone-d 3 have been recorded. The 3p x Rydberg state of acetone-d 3 lies at 59 362.3 cm-1 and both of the torsional modes are visible in this spectrum. The antigearing Rydberg (a 2 ) mode, v 12 * , has a frequency of 62.5 cm-1, while the previously unobserved gearing (b 1 ) mode, v 17 * , is found at 119.1 cm-1. An ionization potential of 78 299.6 cm-1 for acetone-d 3 has been measured. In acetone-d 3 n-radical cation ground state, the fundamentals of both of the torsional modes have been observed, v 12 + at 51.0 cm-1 and v 17 + at 110.4 cm-1, while the first overtone of v 12 + has been measured at 122.4 cm-1. Deuterium shifts show that v 12 + behaves like a local C 3v rotor, but that v 17 + is canonical. Combining this data with that for acetone-d 0 and aacetone-d 6 has allowed us to fit the observed frequencies to a torsional potential energy surface based on an ab initio C 2v cation ground state geometry. This potential energy surface allows for prediction of the v 17 vibration in acetone-d 0 and acetone-d 6 . The barrier to synchronous rotation is higher in the cation ground state than in the neutral ground state, but significantly lower than in the 3s Rydberg state. The 3p x Rydberg and cation ground state potential energy surfaces are found to be very similar to each other, strongly supporting the contention that the 3p x Rydberg state has C 2v geometry and is a good model for the ion core. The altered 3s Rydberg state potential surface suggests this state has significant valence character. (c) 2000 American Institute of Physics

  8. Calculation of the NMR chemical shift for a 4d1 system in a strong crystal field environment of trigonal symmetry with a threefold axis of quantization

    International Nuclear Information System (INIS)

    Ahn, Sang Woon; Oh, Se Woung; Ro, Seung Woo

    1986-01-01

    The NMR chemical shift arising from 4d electron angular momentum and 4d electron angular momentum and 4d electron spin dipolar-nuclear spin angular momentum interactions for a 4d 1 system in a strong crystal field environment of trigonal symmetry, where the threefold axis is chosen to be the axis of quantization axis, has been examined. A general expression using the nonmultipole expansion method (exact method) is derived for the NMR chemical shift. From this expression all the multipolar terms are determined. we observe that along the (100), (010), (110), and (111) axes the NMR chemical shifts are positive while along the (001) axis, it is negative. We observe that the dipolar term (1/R 3 ) is the dominant contribution to the NMR chemical shift except for along the (111) axis. A comparison of the multipolar terms with the exact values shows also that the multipolar results are exactly in agreement with the exact values around R≥0.2 nm. The temperature dependence analysis on the NMR chemical shifts may imply that along the (111) axis the contribution to the NMR chemical shift is dominantly pseudo contact interaction. Separation of the contributions of the Fermi and the pseudo contact interactions would correctly imply that the dipolar interaction is the dominant contribution to the NMR chemical shifts along the (100), (010), (001), and (110) axes, but along the (111) axis the Fermi contact interaction is incorrectly the dominant contribution to the NMR chemical shift. (Author)

  9. Rat disc torsional mechanics: effect of lumbar and caudal levels and axial compression load.

    Science.gov (United States)

    Espinoza Orías, Alejandro A; Malhotra, Neil R; Elliott, Dawn M

    2009-03-01

    Rat models with altered loading are used to study disc degeneration and mechano-transduction. Given the prominent role of mechanics in disc function and degeneration, it is critical to measure mechanical behavior to evaluate changes after model interventions. Axial compression mechanics of the rat disc are representative of the human disc when normalized by geometry, and differences between the lumbar and caudal disc have been quantified in axial compression. No study has quantified rat disc torsional mechanics. Compare the torsional mechanical behavior of rat lumbar and caudal discs, determine the contribution of combined axial load on torsional mechanics, and compare the torsional properties of rat discs to human lumbar discs. Cadaveric biomechanical study. Cyclic torsion without compressive load followed by cyclic torsion with a fixed compressive load was applied to rat lumbar and caudal disc levels. The apparent torsional modulus was higher in the lumbar region than in the caudal region: 0.081+/-0.026 (MPa/degrees, mean+/-SD) for lumbar axially loaded; 0.066+/-0.028 for caudal axially loaded; 0.091+/-0.033 for lumbar in pure torsion; and 0.056+/-0.035 for caudal in pure torsion. These values were similar to human disc properties reported in the literature ranging from 0.024 to 0.21 MPa/degrees. Use of the caudal disc as a model may be appropriate if the mechanical focus is within the linear region of the loading regime. These results provide support for use of this animal model in basic science studies with respect to torsional mechanics.

  10. Dismal salvage of testicular torsion: A call to action! | Maranya ...

    African Journals Online (AJOL)

    ... were not subjected to orchidopexy. There was no occurrence of torsion after orchidopexy. Conclusion: Testicular torsions were associated with low salvage rates. Increased public awareness coupled with clinician, parental, teacher, teenage and adult male education with respect to the consequences of acute scrotal pain ...

  11. Torsion of the fallopian the mimicking appendicitis in a pregnant woman; Torsion de la trompa de Falopio en una mujer gestante simulando apendicitis

    Energy Technology Data Exchange (ETDEWEB)

    Tapia-Vine, M.; Pedrosa, I.; Escribano, N. [Hospital Clinico San Carlos (Spain)

    2000-07-01

    Isolated torsion of the fallopian tube is an uncommon entity. Given the difficulties involved in the preoperative diagnosis, the ultrasound findings characteristic of this anomaly are not widely known. We present a case of tubal torsion associated with a cyst, describing the ultrasound images in our case and those reported in the literature. (Author) 18 refs.

  12. Torsion as a dynamic degree of freedom of quantum gravity

    International Nuclear Information System (INIS)

    Kim, Sang-Woo; Pak, D G

    2008-01-01

    The gauge approach to gravity based on the local Lorentz group with a general independent affine connection A μcd is developed. We consider SO(1, 3) gauge theory with a Lagrangian quadratic in curvature as a simple model of quantum gravity. The torsion is proposed to represent a dynamic degree of freedom of quantum gravity at scales above the Planckian energy. The Einstein-Hilbert theory is induced as an effective theory due to quantum corrections of torsion via generating a stable gravito-magnetic condensate. We conjecture that torsion possesses an intrinsic quantum nature and can be confined

  13. Inferior oblique weakening surgery on ocular torsion in congenital superior oblique palsy

    Directory of Open Access Journals (Sweden)

    Jinho Lee

    2015-06-01

    Full Text Available AIM:To investigate changes in fundus excyclotorsion after inferior oblique myectomy or myotomy.METHODS:The records of 21 patients undergoing strabismus surgery by a single surgeon between 2009 and 2012 were examined. Only patients who had undergone an inferior oblique myectomy or myotomy, with or without horizontal rectus muscle surgery, were evaluated. Digital fundus photographs were obtained, and the angle formed by a horizontal line passing through the optic disc center and a reference line connecting the foveola and optic disc center was measured. Associated clinical factors examined include age at the time of surgery, presence or absence of a head tilt, degree of preoperative vertical deviation, torsional angle, inferior oblique muscle overaction/superior oblique muscle underaction, and surgery laterality. Whether the procedure was performed alone or in combination with a horizontal rectus muscle surgery was also examined.RESULTS:Mean preoperative torsional angle was 12.0±6.4°, which decreased to 6.9±5.7° after surgery (P<0.001, paired t-test. Torsional angle also decreased from 15.1±7.0° to 6.2±4.3° in the myectomy group (P<0.001, paired t-test but there were no significant changes in the myotomy group (P=0.093, Wilcoxon signed rank test. Multivariable linear regression analysis showed that preoperative torsional angle, degree of inferior oblique overaction, and age at surgery independently and significantly affected postoperative torsional angle.CONCLUSION:Mean torsional angle decreased after inferior oblique myectomy. Degree of preoperative torsional angle, inferior oblique overaction, and age at surgery influence postoperative torsional angle.

  14. Ionic polymer-metal composite torsional sensor: physics-based modeling and experimental validation

    Science.gov (United States)

    Aidi Sharif, Montassar; Lei, Hong; Khalid Al-Rubaiai, Mohammed; Tan, Xiaobo

    2018-07-01

    Ionic polymer-metal composites (IPMCs) have intrinsic sensing and actuation properties. Typical IPMC sensors are in the shape of beams and only respond to stimuli acting along beam-bending directions. Rod or tube-shaped IPMCs have been explored as omnidirectional bending actuators or sensors. In this paper, physics-based modeling is studied for a tubular IPMC sensor under pure torsional stimulus. The Poisson–Nernst–Planck model is used to describe the fundamental physics within the IPMC, where it is hypothesized that the anion concentration is coupled to the sum of shear strains induced by the torsional stimulus. Finite element simulation is conducted to solve for the torsional sensing response, where some of the key parameters are identified based on experimental measurements using an artificial neural network. Additional experimental results suggest that the proposed model is able to capture the torsional sensing dynamics for different amplitudes and rates of the torsional stimulus.

  15. Torsional oscillations of the sun

    International Nuclear Information System (INIS)

    Snodgrass, H.B.; Howard, R.; National Solar Observatory, Tucson, AZ)

    1985-01-01

    The sun's differential rotation has a cyclic pattern of change that is tightly correlated with the sunspot, or magnetic activity, cycle. This pattern can be described as a torsional oscillation, in which the solar rotation is periodically sped up or slowed down in certain zones of latitude while elsewhere the rotation remains essentially steady. The zones of anomalous rotation move on the sun in wavelike fashion, keeping pace with and flanking the zones of magnetic activity. It is uncertain whether this torsional oscillation is a globally coherent ringing of the sun or whether it is a local pattern caused by and causing local changes in the magnetic fields. In either case, it may be an important link in the connection between the rotation and the cycle that is widely believed to exist but is not yet understood. 46 references

  16. Torsional, tensile and structural properties of acrylonitrile–butadiene–styrene clay nanocomposites

    International Nuclear Information System (INIS)

    Singh, Priyanka; Ghosh, Anup K.

    2014-01-01

    Highlights: • Torsional behaviour of ABS and its nanocomposites is established. • Rheology is used as a tool to investigate the structure development of ABS nanocomposites. • Effect of nanoclay on resilience, toughness and ductility of ABS nanoclay is quantified. • ABS clay nanocomposites is correlated with rheological, mechanical and torsional behaviour. - Abstract: Torsional and tensile behaviour of acrylonitrile–butadiene–styrene (ABS)-clay nano-composites have been investigated and correlated with morphological and rheological characterisations. Nano-composites of ABS are prepared by melt compounding with different loading levels of nanoclay (Cloisite 30B) in a twin screw extruder and have been characterised in terms of torsional, axial and impact behaviour for their application in external orthotic devices. Tensile stress strain curve of nanocomposites are investigated to quantify resilience, toughness and ductility. Torque values of the nanocomposites are observed under torsion (10°–90°) and compared with that of neat ABS. Performance of ABS under torsional load improved by addition of nanoclay. Both modulus of elasticity and rigidity are found to improve in presence of nanoclay. State of dispersion in nano-composites is investigated using conventional methods such as transmission electron microscopy (TEM), X-ray diffraction (XRD), as well as by parallel plate rheometry. Addition of clay exhibits shear thinning effect and results in increase in storage modulus as well as complex viscosity of the nanocomposites. Zero shear viscosity rises tenfold with 1–2% addition of nanoclay, indicating the formation of structural network. It is found that state of dispersion of nanoclay governs the torsional and mechanical properties in ABS-clay nanocomposites

  17. Isolated torsion of fallopian tube during pregnancy; report of two cases.

    Science.gov (United States)

    Yalcin, O T; Hassa, H; Zeytinoglu, S; Isiksoy, S

    1997-08-01

    Isolated torsion of fallopian tube is very uncommon during pregnancy. Predisposing factors for torsion are hydrosalpinx, prior tubal operation, pelvic congestion, ovarian and paraovarian masses and trauma. Although the most important clinical symptom is abdominal pain in lower quadrants, the diagnosis is usually established during the operation performed for acute abdomen and salpingectomy is almost always necessary. Two cases of torsion of fallopian tube during pregnancy, one with hydrosalpinx, the other with paratubal cyst are presented and symptoms and predisposing factors are discussed.

  18. TORSION TESTIS : ROLE OF COLOR DOPPLER : A STUDY OF 50 CASES

    Directory of Open Access Journals (Sweden)

    Anand

    2015-09-01

    Full Text Available BACKGROUND: T orsion testis is one of the catast r ophic conditions in children and young a d u lts. Traditionally the diagnosis was made clinical presentation and suspicion. Critical decision making is essential to save the testis . OBJECTIVE: To study the usefu lness and efficacy of Doppler ultrasound in correctly diagnosing acute scrotal conditions in children and young adults to save the testis and to avoid negative explorations. METHODS: Over a period of two years 50 patients with acute scrotum were admitted i n general surgery department who underwent Doppler ultrasound scrotum and its efficacy in correctly diagnosing the pathology was analysed. RESULTS: 50 patients with age group <25 years were included in study. Scrotal pain was the most frequent presenting s ymptom of acute scrotum (98% followed by Swelling of the hemiscrolum on the involved side present in 86% of the patients. Doppler ultrasound showed torsion of testis in 18 patients. On Scrotal exploration, torsion of spermatic cord was confirmed in 16 pat ients, one patient had torsion of appendix of testis and the other had Epididymo - orchitis. Thus the sensitivity and specificity of Doppler ultrasonography for testicular torsion was 86.9% and 92.6% respectively. 2 patients with equivocal Doppler findings, but strong clinical suspicion of testicular torsion were explored, and testis was found to be torsed in both two patients. Doppler ultrasonography showed Epididymo - orchitis in 22 patients, torsion of testicular appendage in 2 patients, Idiopathic scrotal edema in one, and in 5 pts no significant pathology found. All twenty patients of epididymo - orchitis, two patients of torsion of testicular appendage, and one patient of idiopathic scrotal edema were managed conservatively. At three weeks follow up, all th e patients were free of symptoms. The sensitivity and specificity of Doppler ultrasonography for epididymo - orchitis was 95% and 100% respectively. CONCLUSIONS: color

  19. Intravitreal Phacoemulsification Using Torsional Handpiece for Retained Lens Fragments

    OpenAIRE

    Kumar, Vinod; Takkar, Brijesh

    2016-01-01

    Purpose: To evaluate the results of intravitreal phacoemulsification with torsional hand piece in eyes with posteriorly dislocated lens fragments. Methods: In this prospective, interventional case series, 15 eyes with retained lens fragments following phacoemulsification were included. All patients underwent standard three-port pars plana vitrectomy and intravitreal phacoemulsification using sleeveless, torsional hand piece (OZiL™, Alcon's Infiniti Vision System). Patients were followed up...

  20. Model of Structural Fragmentation Induced by High Pressure Torsion

    Czech Academy of Sciences Publication Activity Database

    Kratochvíl, J.; Kružík, Martin; Sedláček, R.

    2010-01-01

    Roč. 25, č. 1 (2010), s. 88-98 ISSN 1606-5131 Institutional research plan: CEZ:AV0Z10750506 Keywords : High-pressure torsion * intergranular glide * homogeneous deformation mode Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.649, year: 2010 http://library.utia.cas.cz/separaty/2010/MTR/kruzik-model of structural fragmentation induced by high pressure torsion.pdf

  1. EOS analysis of lower extremity segmental torsion in children and young adults.

    Science.gov (United States)

    Gaumétou, E; Quijano, S; Ilharreborde, B; Presedo, A; Thoreux, P; Mazda, K; Skalli, W

    2014-02-01

    Lower limb torsion varies substantially among healthy children during growth. Values reported in the literature to date have been obtained using semi-quantitative clinical or 2D measurement methods. Quantitative 3D measurement would help determine the physiological range of lower limb torsion. Low-dose stereoradiography with 3D reconstruction provides a good alternative. Its use increases in pediatrics because of radiation minimization. Previous studies have shown accurate and reproducible results of lower limbs reconstruction in adults and children but the torsional parameters haven't been measured yet. The present study reports the values of lower limb segmental torsion and its course during growth in a cohort of healthy children and young adults using the EOS low-dose biplanar X-ray. EOS 3D reconstruction is an accurate and reproducible method to measure the torsional parameters in children. Femoral torsion (FT) and tibial torsion (TT) were studied on 114 volunteers (228 lower limbs) from 6 to 30 years of age divided by age into 5 groups. The EOS™ acquisitions were obtained in subjects standing with their feet offset. Mean FT decreased during growth, passing from 21.6° to 18°, whereas mean TT increased from 26.8° to 34.7°. There was a statistically significant difference between the 2 extreme age groups, but no difference was found between any other age groups. The ICC for intra-observer reproducibility was 0.96 and 0.95 for FT and TT for the first operator, and 0.79 and 0.83 for the second operator respectively. The ICC for inter-observer reproducibility was 0.84 and 0.82 respectively. The course of lower limb segmental torsion observed was consistent with literature reports based upon clinical and 2D measurements. 3D reconstruction of EOS low-dose biplanar imaging appears to be a safe and reliable tool for lower limbs measurements, especially for investigating lower limb segmental torsion in children and adults. Level IV. Copyright © 2013. Published by

  2. Outcomes of Surgery for Posterior Polar Cataract Using Torsional Ultrasound

    Directory of Open Access Journals (Sweden)

    Selçuk Sızmaz

    2013-10-01

    Full Text Available Purpose: The aim of this study is to report outcomes of surgery for posterior polar cataract using torsional ultrasound. Material and Method: Medical records of 26 eyes of 21 consecutive patients with posterior polar cataract who had cataract surgery using the torsional phacoemulsification were evaluated retrospectively. The surgical procedure used, phacoemulsification parameters, intraoperative complications, and postoperative visual outcome were recorded. Results: Of the 26 eyes, 24 (92.3% had small to medium posterior polar opacity. Two eyes had large opacity. All surgeries were performed using the torsional handpiece. Posterior capsule rupture occurred in 4 (15.3% eyes. The mean visual acuity improved significantly after surgery (p<0.001. The postoperative visual acuity was worse than 20/20 in 5 eyes. The cause of the low acuity was amblyopia. Discussion: Successful surgical results and good visual outcome can be achieved with phacoemulsification using the torsional handpiece. (Turk J Ophthalmol 2013; 43: 345-7

  3. A Rare Cause of Scrotal Mass in a Newborn: Antenatal Intravaginal Testicular Torsion

    Directory of Open Access Journals (Sweden)

    Ahmet Ali Tuncer

    2018-04-01

    Full Text Available Intravaginal testicular torsion is a very rare pathology in the neonatal period. However, it is the most common type of torsion in puberty. In this article, we present a male patient with testicular hyperemia and a mass in the testis. Ultrasonography revealed intravaginal testicular torsion and absence of testicular blood flow. This paper aims to draw attention to the importance of neonatal examination for the presence of testicular torsion which is a rare pathology in newborns with scrotal colour change or presence of an abnormal mass.

  4. Accuracy of chemical shift MR imaging in diagnosing indeterminate bone marrow lesions in the pelvis: review of a single institution's experience

    International Nuclear Information System (INIS)

    Kohl, Chad A.; Chivers, F.S.; Lorans, Roxanne; Roberts, Catherine C.; Kransdorf, Mark J.

    2014-01-01

    To re-assess the accuracy of chemical shift imaging in diagnosing indeterminate bone marrow lesions as benign or malignant. We retrospectively reviewed our experience with MR imaging of the pelvis to assess the accuracy of chemical shift imaging in distinguishing benign from malignant bone lesions. Two musculoskeletal radiologists retrospectively reviewed all osseous lesions biopsied since 2006, when chemical shift imaging was added to our routine pelvic imaging protocol. Study inclusion criteria required (1) MR imaging of an indeterminate bone marrow lesion about the pelvis and (2) subsequent histologic confirmation. The study group included 50 patients (29 male, 21 female) with an average age of 67 years (range, 41-89 years). MR imaging results were evaluated using biopsy results as the ''gold standard.'' There were 27 malignant and 23 benign lesions. Chemical shift imaging using an opposed-phase signal loss criteria of less than 20 % to indicate a malignant lesion, correctly diagnosed 27/27 malignant lesions and 14/23 benign lesions, yielding a 100 % sensitivity, 61 % specificity, 75 % PPV, 100 % NPV, and 82 % accuracy. The area under the receiver operator characteristic (ROC) curve was 0.88. The inter-rater and intra-rater agreement K values were both 1.0. Chemical shift imaging is a useful adjunct MR technique to characterize focal and diffuse marrow abnormalities on routine non-contrast pelvic imaging. It is highly sensitive in identifying malignant disease. Despite its lower specificity, the need for biopsy could be eliminated in more than 60 % of patients with benign disease. (orig.)

  5. A Patient Presenting with Concurrent Testis Torsion and Epididymal Leiomyoma

    Directory of Open Access Journals (Sweden)

    E. Arpali

    2013-01-01

    Full Text Available Leiomyomas are the second most common tumors of epididymis. Patients with leiomyomas are sometimes misdiagnosed with testicular tumors. A Case of a patient with a scrotal mass presenting with testicular torsion is reported. Concurrent occurrence of testicular torsion and epididymal leiomyoma is an extremely rare condition.

  6. Comparison of experimental and DFT-calculated NMR chemical shifts of 2-amino and 2-hydroxyl substituted phenyl benzimidazoles, benzoxazoles and benzothiazoles in four solvents using the IEF-PCM solvation model.

    Science.gov (United States)

    Pierens, Gregory K; Venkatachalam, T K; Reutens, David C

    2016-04-01

    A comparative study of experimental and calculated NMR chemical shifts of six compounds comprising 2-amino and 2-hydroxy phenyl benzoxazoles/benzothiazoles/benzimidazoles in four solvents is reported. The benzimidazoles showed interesting spectral characteristics, which are discussed. The proton and carbon chemical shifts were similar for all solvents. The largest chemical shift deviations were observed in benzene. The chemical shifts were calculated with density functional theory using a suite of four functionals and basis set combinations. The calculated chemical shifts revealed a good match to the experimentally observed values in most of the solvents. The mean absolute error was used as the primary metric. The use of an additional metric is suggested, which is based on the order of chemical shifts. The DP4 probability measures were also used to compare the experimental and calculated chemical shifts for each compound in the four solvents. Copyright © 2015 John Wiley & Sons, Ltd. Copyright © 2015 John Wiley & Sons, Ltd.

  7. Substructural evolution during cyclic torsion of drawn low carbon steel bars

    International Nuclear Information System (INIS)

    Correa, E.C.S.; Aguilar, M.T.P.; Monteiro, W.A.; Cetlin, P.R.

    2006-01-01

    Strain softening effects have been previously observed in drawn low carbon steel bars as a result of cyclic torsion experiments. In this paper, the substructural aspects related to the phenomenon have been investigated. Single pass drawn bars were subjected to a quarter, to a half, to a full torsion cycle and to 10 such cycles. Transmission electron microscopy revealed the development of extended microbands crossing the former dislocation arrangement of the drawn metal, which evolves to a rectangular shaped subgrains structure as torsion deformation is conducted

  8. Generalised discrete torsion and mirror symmetry for G2 manifolds

    International Nuclear Information System (INIS)

    Gaberdiel, Matthias R.; Kaste, Peter

    2004-01-01

    A generalisation of discrete torsion is introduced in which different discrete torsion phases are considered for the different fixed points or twist fields of a twisted sector. The constraints that arise from modular invariance are analysed carefully. As an application we show how all the different resolutions of the T 7 /Z 2 3 orbifold of Joyce have an interpretation in terms of such generalised discrete torsion orbifolds. Furthermore, we show that these manifolds are pairwise identified under G 2 mirror symmetry. From a conformal field theory point of view, this mirror symmetry arises from an automorphism of the extended chiral algebra of the G 2 compactification. (author)

  9. Torsion of the greater omentum: A rare preoperative diagnosis

    International Nuclear Information System (INIS)

    Tandon, Ankit Anil; Lim, Kian Soon

    2010-01-01

    Torsion of the greater omentum is a rare acute abdominal condition that is seldom diagnosed preoperatively. We report the characteristic computed tomography (CT) scan findings and the clinical implications of this unusual diagnosis in a 41-year-old man, who also had longstanding right inguinal hernia. Awareness of omental torsion as a differential diagnosis in the acute abdomen setting is necessary for correct patient management

  10. Protein energetic conformational analysis from NMR chemical shifts (PECAN) and its use in determining secondary structural elements

    Energy Technology Data Exchange (ETDEWEB)

    Eghbalnia, Hamid R.; Wang Liya; Bahrami, Arash [National Magnetic Resonance Facility at Madison, Biochemistry Department (United States); Assadi, Amir [University of Wisconsin-Madison, Mathematics Department (United States); Markley, John L. [National Magnetic Resonance Facility at Madison, Biochemistry Department (United States)], E-mail: eghbalni@nmrfam.wisc.edu

    2005-05-15

    We present an energy model that combines information from the amino acid sequence of a protein and available NMR chemical shifts for the purposes of identifying low energy conformations and determining elements of secondary structure. The model ('PECAN', Protein Energetic Conformational Analysis from NMR chemical shifts) optimizes a combination of sequence information and residue-specific statistical energy function to yield energetic descriptions most favorable to predicting secondary structure. Compared to prior methods for secondary structure determination, PECAN provides increased accuracy and range, particularly in regions of extended structure. Moreover, PECAN uses the energetics to identify residues located at the boundaries between regions of predicted secondary structure that may not fit the stringent secondary structure class definitions. The energy model offers insights into the local energetic patterns that underlie conformational preferences. For example, it shows that the information content for defining secondary structure is localized about a residue and reaches a maximum when two residues on either side are considered. The current release of the PECAN software determines the well-defined regions of secondary structure in novel proteins with assigned chemical shifts with an overall accuracy of 90%, which is close to the practical limit of achievable accuracy in classifying the states.

  11. Protein energetic conformational analysis from NMR chemical shifts (PECAN) and its use in determining secondary structural elements

    International Nuclear Information System (INIS)

    Eghbalnia, Hamid R.; Wang Liya; Bahrami, Arash; Assadi, Amir; Markley, John L.

    2005-01-01

    We present an energy model that combines information from the amino acid sequence of a protein and available NMR chemical shifts for the purposes of identifying low energy conformations and determining elements of secondary structure. The model ('PECAN', Protein Energetic Conformational Analysis from NMR chemical shifts) optimizes a combination of sequence information and residue-specific statistical energy function to yield energetic descriptions most favorable to predicting secondary structure. Compared to prior methods for secondary structure determination, PECAN provides increased accuracy and range, particularly in regions of extended structure. Moreover, PECAN uses the energetics to identify residues located at the boundaries between regions of predicted secondary structure that may not fit the stringent secondary structure class definitions. The energy model offers insights into the local energetic patterns that underlie conformational preferences. For example, it shows that the information content for defining secondary structure is localized about a residue and reaches a maximum when two residues on either side are considered. The current release of the PECAN software determines the well-defined regions of secondary structure in novel proteins with assigned chemical shifts with an overall accuracy of 90%, which is close to the practical limit of achievable accuracy in classifying the states

  12. Development of a method for measuring femoral torsion using real-time ultrasound

    International Nuclear Information System (INIS)

    Hafiz, Eliza; Hiller, Claire E; Nightingale, E Jean; Eisenhuth, John P; Refshauge, Kathryn M; Nicholson, Leslie L; Clarke, Jillian L; Grimaldi, Alison

    2014-01-01

    Excessive femoral torsion has been associated with various musculoskeletal and neurological problems. To explore this relationship, it is essential to be able to measure femoral torsion in the clinic accurately. Computerized tomography (CT) and magnetic resonance imaging (MRI) are thought to provide the most accurate measurements but CT involves significant radiation exposure and MRI is expensive. The aim of this study was to design a method for measuring femoral torsion in the clinic, and to determine the reliability of this method. Details of design process, including construction of a jig, the protocol developed and the reliability of the method are presented. The protocol developed used ultrasound to image a ridge on the greater trochanter, and a customized jig placed on the femoral condyles as reference points. An inclinometer attached to the customized jig allowed quantification of the degree of femoral torsion. Measurements taken with this protocol had excellent intra- and inter-rater reliability (ICC 2,1  = 0.98 and 0.97, respectively). This method of measuring femoral torsion also permitted measurement of femoral torsion with a high degree of accuracy. This method is applicable to the research setting and, with minor adjustments, will be applicable to the clinical setting. (paper)

  13. Studies of torsional properties of DNA and nucleosomes using angular optical trapping

    Science.gov (United States)

    Sheinin, Maxim Y.

    DNA in vivo is subjected to torsional stress due to the action of molecular motors and other DNA-binding proteins. Several decades of research have uncovered the fascinating diversity of DNA transformations under torsion and the important role they play in the regulation of vital cellular processes such as transcription and replication. Recent studies have also suggested that torsion can influence the structure and stability of nucleosomes---basic building blocks of the eukaryotic genome. However, our understanding of the impact of torsion is far from being complete due to significant experimental challenges. In this work we have used a powerful single-molecule experimental technique, angular optical trapping, to address several long-standing issues in the field of DNA and nucleosome mechanics. First, we utilized the high resolution and direct torque measuring capability of the angular optical trapping to precisely measure DNA twist-stretch coupling. Second, we characterized DNA melting under tension and torsion. We found that torsionally underwound DNA forms a left-handed structure, significantly more flexible compared to the regular B-DNA. Finally, we performed the first comprehensive investigation of the single nucleosome behavior under torque and force. Importantly, we discovered that positive torque causes significant dimer loss, which can have implications for transcription through chromatin.

  14. On unified field theories, dynamical torsion and geometrical models: II

    International Nuclear Information System (INIS)

    Cirilo-Lombardo, D.J.

    2011-01-01

    We analyze in this letter the same space-time structure as that presented in our previous reference (Part. Nucl, Lett. 2010. V.7, No.5. P.299-307), but relaxing now the condition a priori of the existence of a potential for the torsion. We show through exact cosmological solutions from this model, where the geometry is Euclidean RxO 3 ∼ RxSU(2), the relation between the space-time geometry and the structure of the gauge group. Precisely this relation is directly connected with the relation of the spin and torsion fields. The solution of this model is explicitly compared with our previous ones and we find that: i) the torsion is not identified directly with the Yang-Mills type strength field, ii) there exists a compatibility condition connected with the identification of the gauge group with the geometric structure of the space-time: this fact leads to the identification between derivatives of the scale factor a with the components of the torsion in order to allow the Hosoya-Ogura ansatz (namely, the alignment of the isospin with the frame geometry of the space-time), and iii) of two possible structures of the torsion the 'tratorial' form (the only one studied here) forbid wormhole configurations, leading only to cosmological instanton space-time in eternal expansion

  15. Torsion as a dark matter candidate from the Higgs portal

    Science.gov (United States)

    Belyaev, Alexander S.; Thomas, Marc C.; Shapiro, Ilya L.

    2017-05-01

    Torsion is a metric-independent component of gravitation, which may provide a more general geometry than the one taking place within general relativity. On the other hand, torsion could lead to interesting phenomenology in both particle physics and cosmology. In the present work it is shown that a torsion field interacting with the SM Higgs doublet and having a negligible coupling to standard model (SM) fermions is protected from decaying by a Z2 symmetry, and therefore becomes a promising dark matter (DM) candidate. This model provides a good motivation for Higgs portal vector DM scenario. We evaluate the DM relic density and explore direct DM detection and collider constraints on this model to understand its consistency with experimental data and establish the most up-to-date limits on its parameter space. We have found in the model when the Higgs boson is only partly responsible for the generation of torsion mass, there is a region of parameter space where torsion contributes 100% to the DM budget of the Universe. Furthermore, we present the first results on the potential of the LHC to probe the parameter space of minimal scenario with Higgs portal vector DM using mono-jet searches and have found that LHC at high luminosity will be sensitive to the substantial part of model parameter space which cannot be probed by other experiments.

  16. Crack path in aeronautical titanium alloy under ultrasonic torsion loading

    Directory of Open Access Journals (Sweden)

    A. Nikitin

    2016-01-01

    Full Text Available This paper discusses features of fatigue crack initiation and growth in aeronautical VT3-1 titanium alloy under pure torsion loading in gigacycle regime. Two materials: extruded and forged VT3-1 titanium alloys were studied. Torsion fatigue tests were performed up to fatigue life of 109 cycles. The results of the torsion tests were compared with previously obtained results under fully reversed axial loading on the same alloys. It has been shown that independently on production process as surface as well subsurface crack initiation may appear under ultrasonic torsion loading despite the maximum stress amplitude located at the specimen surface. In the case of surface crack initiation, a scenario of crack initiation and growth is similar to HCF regime except an additional possibility for internal crack branching. In the case of subsurface crack, the initiation site is located below the specimen surface (about 200 μm and is not clearly related to any material flaw. Internal crack initiation is produced by shear stress in maximum shear plane and early crack growth is in Mode II. Crack branching is limited in the case of internal crack initiation compared to surface one. A typical ‘fish-eye’ crack can be observed at the torsion fracture surface, but mechanism of crack initiation seems not to be the same than under axial fatigue loading.

  17. Experimental evaluation of torsional fatigue strength of welded bellows and application to design of fusion device

    International Nuclear Information System (INIS)

    Takatsu, Hideyuki; Yamamoto, Masahiro; Shimizu, Masatsugu; Suzuki, Kazuo; Sonobe, Tadashi; Hayashi, Yuzo; Mizuno, Gen-ichiro.

    1984-01-01

    Torsional fatigue strength of the welded bellows was evaluated experimentally, aiming the application to a port of a fusion device. The welded bellows revealed elastic torsional buckling and spiral distorsion even under a small angle of torsion. Twisting load never leads the welded bellows to fracture easily so far as the angle of torsion is not excessively large, and the welded bellows has the torsional fatigue strength much larger than that expected so far. Two formulae were proposed to evaluate the stress of the welded bellows under the forced angle of torsion; shearing stress evaluation formula in the case that torsional buckling does not occur and the axial bending stress evaluation formula in the case that torsional buckling occurs. And the results of the torsional fatigue experiments showed that the former is reasonably conservative and simulates the actual behavior of the welded bellows better than the latter in the high cycle fatigue region and vice versa in the low cycle fatigue region from the viewpoint of the mechanical design. The present evaluation method of the torsional fatigue strength was applied to the welded bellows for the port of the JT-60 vacuum vessel and its structural integrity was confirmed under the design load condition. (author)

  18. Boundary integral method for torsion of composite shafts

    International Nuclear Information System (INIS)

    Chou, S.I.; Mohr, J.A.

    1987-01-01

    The Saint-Venant torsion problem for homogeneous shafts with simply or multiply-connected regions has received a great deal of attention in the past. However, because of the mathematical difficulties inherent in the problem, very few problems of torsion of shafts with composite cross sections have been solved analytically. Muskhelishvili (1963) studied the torsion problem for shafts with cross sections having several solid inclusions surrounded by an elastic material. The problem of a circular shaft reinforced by a non-concentric round inclusion, a rectangular shaft composed of two rectangular parts made of different materials were solved. In this paper, a boundary integral equation method, which can be used to solve problems more complex than those considered by Katsikadelis et. al., is developed. Square shaft with two dissimilar rectangular parts, square shaft with a square inclusion are solved and the results compared with those given in the reference cited above. Finally, a square shaft composed of two rectangular parts with circular inclusion is solved. (orig./GL)

  19. pH-Dependent spin state population and 19F NMR chemical shift via remote ligand protonation in an iron(ii) complex.

    Science.gov (United States)

    Gaudette, Alexandra I; Thorarinsdottir, Agnes E; Harris, T David

    2017-11-30

    An Fe II complex that features a pH-dependent spin state population, by virtue of a variable ligand protonation state, is described. This behavior leads to a highly pH-dependent 19 F NMR chemical shift with a sensitivity of 13.9(5) ppm per pH unit at 37 °C, thereby demonstrating the potential utility of the complex as a 19 F chemical shift-based pH sensor.

  20. Numerical Investigation of Damping of Torsional Beam Vibrations by Viscous Bimoments

    DEFF Research Database (Denmark)

    Hoffmeyer, David; Høgsberg, Jan Becker

    2017-01-01

    Damping of torsional beam vibrations of slender beam–structures with thin–walled cross–sections is investigated. Analytical results from solving the differential equation governing torsion with viscous bimoments imposed at the boundary, are compared with a numerical approach with three...

  1. The accuracy of serum interleukin-6 and tumour necrosis factor as markers for ovarian torsion.

    Science.gov (United States)

    Cohen, S B; Wattiez, A; Stockheim, D; Seidman, D S; Lidor, A L; Mashiach, S; Goldenberg, M

    2001-10-01

    The aim of this study was to investigate a possible role for interleukin-6 (IL-6) and tumour necrosis factor (TNF-alpha) as pre-operative markers for the diagnosis of ovarian torsion. Twenty consecutive patients admitted to the gynaecological emergency room with suspected clinical diagnosis of ovarian torsion were prospectively assigned to the study. Blood samples were drawn pre-operatively and examined for serum concentrations of IL-6 and TNF-alpha. Surgeons were blinded to laboratory results prior to laparoscopy. The pre-operative diagnosis of ovarian torsion was confirmed during an urgent diagnostic laparoscopy in 8 (40%) patients. The surgical diagnosis among the remaining 12 patients was a large ovarian cyst not in torsion. In six out of eight (75.0%) patients with ovarian torsion serum IL-6 concentrations were elevated. None of the 12 patients without torsion had elevated serum IL-6 concentrations. This difference was statistically significant (P < 0.001). There was no significant difference in the proportion of women with elevated serum TNF-alpha concentrations, two of eight (25.0%) patients with torsion and four of 12 (33.3%) control cases. Elevated serum IL-6 concentrations, but not serum TNF-alpha concentrations, were significantly associated with the occurrence of ovarian torsion. In patients with vague clinical signs of ovarian torsion, serum IL-6 might help to distinguish which patients should undergo diagnostic laparoscopy.

  2. Elastic torsional buckling of thin-walled composite cylinders

    Science.gov (United States)

    Marlowe, D. E.; Sushinsky, G. F.; Dexter, H. B.

    1974-01-01

    The elastic torsional buckling strength has been determined experimentally for thin-walled cylinders fabricated with glass/epoxy, boron/epoxy, and graphite/epoxy composite materials and composite-reinforced aluminum and titanium. Cylinders have been tested with several unidirectional-ply orientations and several cross-ply layups. Specimens were designed with diameter-to-thickness ratios of approximately 150 and 300 and in two lengths of 10 in. and 20 in. The results of these tests were compared with the buckling strengths predicted by the torsional buckling analysis of Chao.

  3. Quantum gravity effect in torsion driven inflation and CP violation

    Energy Technology Data Exchange (ETDEWEB)

    Choudhury, Sayantan [Department of Theoretical Physics, Tata Institute of Fundamental Research,Colaba, 1, Homi Bhabha Road, Mumbai 400005 (India); Pal, Barun Kumar [Inter-University Centre for Astronomy and Astrophysics,Ganeshkhind, Pune 411007 (India); Netaji Nagar College for Women,Regent Estate, Kolkata 700092 (India); Basu, Banasri; Bandyopadhyay, Pratul [Physics and Applied Mathematics Unit, Indian Statistical Institute,203 B.T. Road, Kolkata 700 108 (India)

    2015-10-28

    We have derived an effective potential for inflationary scenario from torsion and quantum gravity correction in terms of the scalar field hidden in torsion. A strict bound on the CP violating θ parameter, O(10{sup −10})<θ

  4. Quantum gravity effect in torsion driven inflation and CP violation

    International Nuclear Information System (INIS)

    Choudhury, Sayantan; Pal, Barun Kumar; Basu, Banasri; Bandyopadhyay, Pratul

    2015-01-01

    We have derived an effective potential for inflationary scenario from torsion and quantum gravity correction in terms of the scalar field hidden in torsion. A strict bound on the CP violating θ parameter, O(10"−"1"0)<θ< O(10"−"9) has been obtained, using Planck+WMAP9 best fit cosmological parameters.

  5. A 55-Year-Old Man with Right Testicular Pain: Too Old for Torsion?

    Science.gov (United States)

    Tang, Yu Ho; Yeung, Victor Hip Wo; Chu, Peggy Sau Kwan; Man, Chi Wai

    2017-02-01

    Testicular torsion is predominantly a disease of adolescence, but age itself should not be an exclusion criterion for the diagnosis. A lack of suspicion for testicular torsion in older patients may result in a missed or delayed diagnosis which jeopardizes the chance of testicular salvage. In this article, we report a case of testicular torsion in a 55-year-old Chinese man.

  6. Unilateral testicular torsion following ejaculation by manual sexual stimulation in an adolescent: A case report

    Directory of Open Access Journals (Sweden)

    Omer Faruk Yagli

    2018-05-01

    Full Text Available Testicular torsion is one of the most common causes of acute scrotum in children and adolescents. The bell-clapper deformity, which detected in 12% of males, is the most important reason that leads to testicular torsion. In our case, a 14 years old male admitted to our clinic due to testicular torsion developed after ejaculation with manual sexual stimulation of the penis. The most important criteria in determining the loss of testis is the degree and duration of torsion. Here, we discussed the rare cause of testicular torsion along with diagnostic and therapeutic characteristics.

  7. Rotation speed measurement for turbine governor: torsion filtering by using Kalman filter

    International Nuclear Information System (INIS)

    Houry, M.P.; Bourles, H.

    1996-01-01

    The rotation speed of a turbogenerator is disturbed by its shaft torsion. Obtaining a filtered measure of this speed is a problem of a great practical importance for turbine governor. A good filtering of this speed must meet two requirements: it must cut frequencies of the shaft torsion oscillation and it must not reduce or delay the signal in the pass-band, i.e. at lower frequencies. At Electricite de France, the speed measure is used to set in motion the fast valving system as quickly as possible, after a short circuit close to the unit or rather an islanding. It is difficult to satisfy these two requirements by using conventional filtering methods. The standard solution consists in a first order filter: at Electricite de France, its time constant is equal to 80 ms. We have decided to improve this filtering by designing a new filter which cuts the frequencies of the shaft torsion oscillation without reducing the bandwidth to the speed measure. If one uses conventional methods to obtain a band stop filter, it is easy to obtain the desired magnitude but not a phase near zero in the whole pass-band. Therefore, we have chosen to design the filter by using Kalman'a theory. The measurement noise is modeled as a colored one, generated by a very lightly damped system driven by a while noise. The resulting Kalman filter is an effective band stop filter, whose phase nicely remains near zero in the whole pass-band. The digital simulations we made and the tests we carried out with the Electricite de France Micro Network laboratory show the advantages of the rotation speed filter we designed using Kalman's theory. With the proposed filter, the speed measure filtering is better in terms of reduction and phase shift. the result is that there are less untimely solicitations of the fast valving system. Consequently, this device improves the power systems stability by minimizing the risks of deep perturbations due to a temporary lack of generation and the risks of under-speed loss

  8. Topological invariants and the dynamics of an axial vector torsion field

    International Nuclear Information System (INIS)

    Drechsler, W.

    1983-01-01

    A generalized throry of gravitation is discussed which is based on a Riemann-Cartan space-time, U 4 , with an axial vector torsion field. Besides Einstein's equations determining the metric of the U 4 a system of nonlinear field equations is established coupling an axial vector source current to the axial vector torsion field. The properties of the solutions of these equations are discussed assuming a London-type condition relating the axial current and torsion field. To characterize the solutions use is made of the Euler and Pontrjagin forms and the associated quadratic curvature invariants for the U 4 space-time. It is found that there exists for a Riemann-Cartan space-time a relation between the zeros of the axial vector torsion field and the singularities of the Pontrjagin invariant, which is analogous to the well-known Hopf relation between the zeros of vector fields and the Euler characteristic. (author)

  9. Constraints on torsion from the bosonic sector of Lorentz violation and magnetogenesis data

    International Nuclear Information System (INIS)

    Garcia de Andrade, L.C.

    2011-01-01

    A. Kostelecky et al. [Phys. Rev. Lett. 100 (2008) 111102], have shown that there is an exceptional sensitivity of spacetime torsion components by coupling it to fermions and constraining it to Lorentz violation. They obtain new constraints on torsion components down to the level of 10 -31 GeV. Yet more recently, L.C. Garcia de Andrade [Phys. Lett. B 468 (2011) 28] has shown that the photon sector of Lorentz violation (LV) Lagrangian leads to linear non-standard Maxwell equations where the magnetic field decays slower giving rise to a seed for galactic dynamos. In this paper bounds are placed on torsion based on the magnetogenesis or the origin of magnetic fields in the universe. On a coherence scale of 10 kpc, galactic magnetic fields of the order of some μG yield a torsion primordial field of the order of K 0 ∼10 -48 GeV. Just to give an idea of how tiny it is we mention that torsion limit in the Early universe yield K 0 ∼10 -31 GeV had been obtained by V. de Sabbata and C. Sivaram. Good limits were also obtained by B.R. Heckel et al. [Phys. Rev. D 78 (2008) 092006]. In our case the advantage from astro-particle physics point of view, is that a very small seed torsion field is enough to seed galactic dynamo. C. Sivaram limit is obtained from a massive photon electrodynamics [L.C. Garcia de Andrade, C. Sivaram, Ap. Space Sci. 209 (1993) 109] where a gauge invariant electrodynamics is used. Dynamo stars data are able to raise this value of torsion up to 10 -34 GeV at magnetar atmosphere. From these estimates one notices that they coincide with the ones obtained by A. Kostelecky et al., the difference being basically in the method. The ones here were obtained from magnetogenesis data while theirs were obtained from the Earth laboratory data from polarised electrons. Besides here one used the torsion derivatives while A. Kostelecky et al. uses the constant axial torsion tensor. Another fundamental distinction is that we use bosonic sector of the Lagrangian while

  10. Intraoperative performance and postoperative outcome comparison of longitudinal, torsional, and transversal phacoemulsification machines.

    Science.gov (United States)

    Christakis, Panos G; Braga-Mele, Rosa M

    2012-02-01

    To compare the intraoperative performance and postoperative outcomes of 3 phacoemulsification machines that use different modes. Kensington Eye Institute, Toronto, Ontario, Canada. Comparative case series. This chart and video review comprised consecutive eligible patients who had phacoemulsification by the same surgeon using a Whitestar Signature Ellips-FX (transversal), Infiniti-Ozil-IP (torsional), or Stellaris (longitudinal) machine. The review included 98 patients. Baseline characteristics in the groups were similar; the mean nuclear sclerosis grade was 2.0 ± 0.8. There were no significant intraoperative complications. The torsional machine averaged less phacoemulsification needle time (83 ± 33 seconds) than the transversal (99 ± 40 seconds; P=.21) or longitudinal (110 ± 45 seconds; P=.02) machines; the difference was accentuated in cases with high-grade nuclear sclerosis. The torsional machine had less chatter and better followability than the transversal or longitudinal machines (P<.001). The torsional and longitudinal machines had better anterior chamber stability than the transversal machine (P<.001). Postoperatively, the torsional machine yielded less central corneal edema than the transversal (P<.001) and longitudinal (P=.04) machines, corresponding to a smaller increase in mean corneal thickness (torsional 5%, transversal 10%, longitudinal 12%; P=.04). Also, the torsional machine had better 1-day postoperative visual acuities (P<.001). All 3 phacoemulsification machines were effective with no significant intraoperative complications. The torsional machine outperformed the transversal and longitudinal machines, with a lower mean needle time, less chatter, and improved followability. This corresponded to less corneal edema 1 day postoperatively and better visual acuity. Copyright © 2011 ASCRS and ESCRS. Published by Elsevier Inc. All rights reserved.

  11. Unusual cause of acute abdomen in a child--torsion of greater omentum: report of two cases.

    Science.gov (United States)

    Pogorelić, Zenon; Katić, Josip; Gudelj, Karla; Mrklić, Ivana; Vilović, Katarina; Perko, Zdravko

    2015-08-01

    Torsion of the omentum is twisting along its long axis and a rare cause of acute abdomen. Depending on associated conditions, it is classified as primary and secondary. It may mimic different pathologies presenting as acute abdomen, most common of them being acute appendicitis. Current choice for management of omental torsion is laparoscopic surgery. We present two cases of omental torsion of two boys who presented with abdominal pain, nausea and vomiting and underwent emergency laparoscopy. Omental torsion is very rare, and its diagnosis is usually made only after surgery. At laparoscopy, omental torsion is suspected when the appendix is normal and the symptoms and findings of torsion are present. Laparoscopy is a safe and effective approach for the diagnosis and management of omental torsion, with the advantages of reduced postoperative pain and hospital stay. © The Author(s) 2015.

  12. Torsional actuation with extension-torsion composite coupling and a magnetostrictive actuator

    Science.gov (United States)

    Bothwell, Christopher M.; Chandra, Ramesh; Chopra, Inderjit

    1995-04-01

    An analytical-experimental study of using magnetostrictive actuators in conjunction with an extension-torsion coupled composite tube to actuate a rotor blade trailing-edge flap to actively control helicopter vibration is presented. Thin walled beam analysis based on Vlasov theory was used to predict the induced twist and extension in a composite tube with magnetostrictive actuation. The study achieved good correlation between theory and experiment. The Kevlar-epoxy systems showed good correlation between measured and predicted twist values.

  13. Flexural-torsional buckling analysis of angle-bar stiffened plates

    Energy Technology Data Exchange (ETDEWEB)

    Ahmad, Rahbar Ranji [Amirkabir University of Technology, Tehran (Iran, Islamic Republic of)

    2015-09-15

    The interaction of flexural-torsional buckling modes is critical for stiffened plates with asymmetric stiffeners. However, this interaction is ignored in all design rules because it is complex to characterize. In the literature, the presence of an attached plate is ignored, and stiffened plate is treated as an ordinary asymmetric beam. In the flexural buckling mode, stiffener and the attached plate buckle together; in the torsional buckling mode, the attached plate cannot freely rotate with stiffener. Basic equations of the flexural-torsional buckling modes are deduced based on hybrid beam concept and a new strain distribution assumption for sideway bending of stiffeners. Elastic buckling stresses of different angle-bar stiffened plates are calculated and compared with those generated by the Finite element method (FEM) and those available in the literature. The present method has better agreements with FEM.

  14. Running coupling in electroweak interactions of leptons from f(R)-gravity with torsion

    International Nuclear Information System (INIS)

    Capozziello, Salvatore; De Laurentis, Mariafelicia; Fabbri, Luca; Vignolo, Stefano

    2012-01-01

    The f(R)-gravitational theory with torsion is considered for one family of leptons; it is found that the torsion tensor gives rise to interactions having the structure of the weak forces, while the intrinsic non-linearity of the f(R) function provides an energy-dependent coupling: in this way, torsional f(R) gravity naturally generates both structure and strength of the electroweak interactions among leptons. This implies that the weak interactions among the lepton fields could be addressed as a geometric effect due to the interactions among spinors induced by the presence of torsion in the most general f(R) gravity. Phenomenological considerations are given. (orig.)

  15. Isolated torsion of fallopian tube in a post-menopausal patient: a case report.

    Science.gov (United States)

    Ozgun, Mahmut Tuncay; Batukan, Cem; Turkyilmaz, Cagdas; Serin, Ibrahim Serdar

    2007-07-20

    Isolated fallopian tube torsion after menopause is a rare condition. Here we report the second case of isolated fallopian tube torsion in a post-menopausal woman. A 55-year-old post-menopausal woman presented with right lower abdominal pain. Sonography depicted a simple cystic mass adjacent to the right uterine border. Laparatomy revealed torsion of the right fallopian tube together with a paraovarian cyst. Total abdominal hysterectomy and bilateral salpingo-oophorectomy was performed. Histopathological examination revealed a simple paraovarian cyst with severe congestion, necrosis and hemorrhage. Tubal torsion should be considered in the differential diagnosis of acute lower abdominal pain, even in post-menopausal women.

  16. Contribution of the otoliths to the human torsional vestibulo-ocular reflex

    NARCIS (Netherlands)

    Groen, Eric; Bos, Jelte E.; De Graaf, Bernd

    1999-01-01

    The dynamic contribution of the otolith organs to the human ocular torsion response was examined during passive sinusoidal body roll about an earth-horizontal axis (varying otolith inputs) and about an earth-vertical axis (invariant otolith inputs). Torsional eye movements were registered in 5

  17. Existence of Torsional Solitons in a Beam Model of Suspension Bridge

    Science.gov (United States)

    Benci, Vieri; Fortunato, Donato; Gazzola, Filippo

    2017-11-01

    This paper studies the existence of solitons, namely stable solitary waves, in an idealized suspension bridge. The bridge is modeled as an unbounded degenerate plate, that is, a central beam with cross sections, and displays two degrees of freedom: the vertical displacement of the beam and the torsional angles of the cross sections. Under fairly general assumptions, we prove the existence of solitons. Under the additional assumption of large tension in the sustaining cables, we prove that these solitons have a nontrivial torsional component. This appears relevant for security since several suspension bridges collapsed due to torsional oscillations.

  18. Residual torsional properties of composite shafts subjected to impact loadings

    International Nuclear Information System (INIS)

    Sevkat, Ercan; Tumer, Hikmet

    2013-01-01

    Highlights: • Impact loading reduces the torsional strength of composite shaft. • Impact energy level determines the severity of torsional strength reduction. • Hybrid composite shafts can be manufactured by mixing two types of filament. • Maximum torque capacity of shafts can be estimated using finite element method. - Abstract: This paper presents an experimental and numerical study to investigate residual torsional properties of composite shafts subjected to impact loadings. E-glass/epoxy, carbon/epoxy and E-glass–carbon/epoxy hybrid composite shafts were manufactured by filament winding method. Composite shafts were impacted at 5, 10, 20 and 40 J energy levels. Force–time and energy–time histories of impact tests were recorded. One composite shaft with no impact, and four composite shafts with impact damage, five in total, were tested under torsion. Torque-twisting angle relations for each test were obtained. Reduction at maximum torque and maximum twisting angle induced by impact loadings were calculated. While 5 J impact did not cause significant reduction at maximum torque and maximum twisting angle, remaining impact loadings caused 34–67% reduction at maximum torque, and 30–61% reduction at maximum twisting angle. Reductions increased with increasing energy levels and varied depending on the material of composite shafts. The 3-D finite element (FE) software, Abaqus, incorporated with an elastic orthotropic model, was then used to simulate the torsion tests. Good agreement between experimental and numerical results was achieved

  19. Prune belly syndrome, splenic torsion, and malrotation: a case report.

    Science.gov (United States)

    Tran, Sifrance; Grossman, Eric; Barsness, Katherine A

    2013-02-01

    An 18 year old male with a history of prune belly syndrome (PBS) presented with acute abdominal pain and palpable left upper quadrant mass. Computed tomography (CT) of the abdomen revealed a medialized spleen with a "whirl sign" in the splenic vessels, consistent with splenic torsion. Coincidentally, the small bowel was also noted to be on the right side of the abdomen, while the colon was located on the left, indicative of malrotation. Emergent diagnostic laparoscopy confirmed splenic torsion and intestinal malrotation. Successful laparoscopic reduction of the splenic torsion was achieved, however, conversion to an open procedure by a vertical midline incision was necessary owing to the patient's unique anatomy. Open splenopexy with a mesh sling and Ladd's procedure were subsequently performed. Malrotation and wandering spleen are known, rare associated anomalies in PBS; however, both have not been reported concurrently in a patient with PBS in the literature. In patients with PBS, acute abdominal pain, and an abdominal mass, high clinical suspicion for gastrointestinal malformations and prompt attention can result in spleen preservation and appropriate malrotation management. We present a case of a teenager who presented with a history of PBS, acute abdominal pain, and a palpable abdominal mass. The patient was found to have splenic torsion and intestinal malrotation. The clinical findings, diagnostic imaging, and surgical treatment options of splenic torsion are reviewed. Copyright © 2013 Elsevier Inc. All rights reserved.

  20. Hollow-Core FRP–Concrete–Steel Bridge Columns under Torsional Loading

    Directory of Open Access Journals (Sweden)

    Sujith Anumolu

    2017-11-01

    Full Text Available This paper presents the behavior of hollow-core fiber-reinforced polymer–concrete–steel (HC-FCS columns under cyclic torsional loading combined with constant axial load. The HC-FCS consists of an outer fiber-reinforced polymer (FRP tube and an inner steel tube, with a concrete shell sandwiched between the two tubes. The FRP tube was stopped at the surface of the footing, and provided confinement to the concrete shell from the outer direction. The steel tube was embedded into the footing to a length of 1.8 times the diameter of the steel tube. The longitudinal and transversal reinforcements of the column were provided by the steel tube only. A large-scale HC-FCS column with a diameter of 24 in. (610 mm and applied load height of 96 in. (2438 mm with an aspect ratio of four was investigated during this study. The study revealed that the torsional behavior of the HC-FCS column mainly depended on the stiffness of the steel tube and the interactions among the column components (concrete shell, steel tube, and FRP tube. A brief comparison of torsional behavior was made between the conventional reinforced concrete columns and the HC-FCS column. The comparison illustrated that both column types showed high initial stiffness under torsional loading. However, the HC-FCS column maintained the torsion strength until a high twist angle, while the conventional reinforced concrete column did not.

  1. Elevated temperature axial and torsional fatigue behavior of Haynes 188

    Science.gov (United States)

    Bonacuse, Peter J.; Kalluri, Sreeramesh

    1992-06-01

    The results of high-temperature axial and torsional low-cycle fatigue experiments performed on Haynes 188, a wrought cobalt-base superalloy, are reported. Fatigue tests were performed at 760 C in air on thin-walled tubular specimens at various ranges under strain control. Data are also presented for coefficient of thermal expansion, elastic modulus, and shear modulus at various temperatures from room to 1000 C, and monotonic and cyclic stress-strain curves in tension and in shear at 760 C. The data set is used to evaluate several multiaxial fatigue life models (most were originally developed for room temperature multiaxial life prediction) including von Mises equivalent strain range (ASME boiler and pressure vessel code), Manson-Halford, Modified Multiaxiality Factor (proposed here), Modified Smith-Watson-Topper, and Fatemi-Socie-Kurath. At von Mises equivalent strain ranges (the torsional strain range divided by the square root of 3, taking the Poisson's ratio to be 0.5), torsionally strained specimens lasted, on average, factors of 2 to 3 times longer than axially strained specimens. The Modified Multiaxiality Factor approach shows promise as a useful method of estimating torsional fatigue life from axial fatigue data at high temperatures. Several difficulties arose with the specimen geometry and extensometry used in these experiments. Cracking at extensometer probe indentations was a problem at smaller strain ranges. Also, as the largest axial and torsional strain range fatigue tests neared completion, a small amount of specimen buckling was observed.

  2. Spontaneous compactification and Ricci-flat manifolds with torsion

    International Nuclear Information System (INIS)

    McInnes, B.

    1985-06-01

    The Freund-Rubin mechanism is based on the equation Rsub(ik)=lambdagsub(ik) (where lambda>0), which, via Myers' Theorem, implies ''spontaneous'' compactification. The difficulties connected with the cosmological constant in this approach can be resolved if torsion is introduced and lambda set equal to zero, but then compactification ''by hand'' is necessary, since the equation Rsub(ik)=0 can be satisfied both on compact and on non-compact manifolds. In this paper we discuss the global geometry of Ricci-flat manifolds with torsion, and suggest ways of restoring the ''spontaneity'' of the compactification. (author)

  3. NMR chemical shift and J coupling parameterization and quantum mechanical reference spectrum simulation for selected nerve agent degradation products in aqueous conditions.

    Science.gov (United States)

    Koskela, Harri; Anđelković, Boban

    2017-10-01

    The spectral parameters of selected nerve agent degradation products relevant to the Chemical Weapons Convention, namely, ethyl methylphosphonate, isopropyl methylphosphonate, pinacolyl methylphosphonate and methylphosphonic acid, were studied in wide range of pH conditions and selected temperatures. The pH and temperature dependence of chemical shifts and J couplings was parameterized using Henderson-Hasselbalch-based functions. The obtained parameters allowed calculation of precise chemical shifts and J coupling constants in arbitrary pH conditions and typical measurement temperatures, thus facilitating quantum mechanical simulation of reference spectra in the chosen magnetic field strength for chemical verification. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

  4. Research on torsional vibration modelling and control of printing cylinder based on particle swarm optimization

    Science.gov (United States)

    Wang, Y. M.; Xu, W. C.; Wu, S. Q.; Chai, C. W.; Liu, X.; Wang, S. H.

    2018-03-01

    The torsional oscillation is the dominant vibration form for the impression cylinder of printing machine (printing cylinder for short), directly restricting the printing speed up and reducing the quality of the prints. In order to reduce torsional vibration, the active control method for the printing cylinder is obtained. Taking the excitation force and moment from the cylinder gap and gripper teeth open & closing cam mechanism as variable parameters, authors establish the dynamic mathematical model of torsional vibration for the printing cylinder. The torsional active control method is based on Particle Swarm Optimization(PSO) algorithm to optimize input parameters for the serve motor. Furthermore, the input torque of the printing cylinder is optimized, and then compared with the numerical simulation results. The conclusions are that torsional vibration active control based on PSO is an availability method to the torsional vibration of printing cylinder.

  5. Open string fluctuations in AdS space with and without torsion

    DEFF Research Database (Denmark)

    Larsen, A.L.; Lomholt, Michael Andersen

    2003-01-01

    The equations of motion and boundary conditions for the fluctuations around a classical open string, in a curved space-time with torsion, are considered in compact and world-sheet covariant form. The rigidly rotating open strings in anti-de Sitter space with and without torsion are investigated...

  6. Contribution of facet joints, axial compression, and composition to human lumbar disc torsion mechanics.

    Science.gov (United States)

    Bezci, Semih E; Eleswarapu, Ananth; Klineberg, Eric O; O'Connell, Grace D

    2018-02-12

    Stresses applied to the spinal column are distributed between the intervertebral disc and facet joints. Structural and compositional changes alter stress distributions within the disc and between the disc and facet joints. These changes influence the mechanical properties of the disc joint, including its stiffness, range of motion, and energy absorption under quasi-static and dynamic loads. There have been few studies evaluating the role of facet joints in torsion. Furthermore, the relationship between biochemical composition and torsion mechanics is not well understood. Therefore, the first objective of this study was to investigate the role of facet joints in torsion mechanics of healthy and degenerated human lumbar discs under a wide range of compressive preloads. To achieve this, each disc was tested under four different compressive preloads (300-1200 N) with and without facet joints. The second objective was to develop a quantitative structure-function relationship between tissue composition and torsion mechanics. Facet joints have a significant contribution to disc torsional stiffness (∼60%) and viscoelasticity, regardless of the magnitude of axial compression. The findings from this study demonstrate that annulus fibrosus GAG content plays an important role in disc torsion mechanics. A decrease in GAG content with degeneration reduced torsion mechanics by more than an order of magnitude, while collagen content did not significantly influence disc torsion mechanics. The biochemical-mechanical and compression-torsion relationships reported in this study allow for better comparison between studies that use discs of varying levels of degeneration or testing protocols and provide important design criteria for biological repair strategies. © 2018 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res. © 2018 Orthopaedic Research Society. Published by Wiley Periodicals, Inc.

  7. A Case of Torsion of Gravid Uterus Caused by Leiomyoma

    Directory of Open Access Journals (Sweden)

    Gururaj Deshpande

    2011-01-01

    Full Text Available Uterine torsion during pregnancy is only sporadically reported in the literature. Here we present a case of leiomyoma causing uterine torsion in pregnancy and review the literature on etiology, diagnosis, and management. A 25-years-old primigravida with leiomyoma complicating pregnancy was admitted in our hospital with abdominal pain and uterine tenderness. She underwent emergency LSCS (lower segment cesarean section for fetal bradycardia. Intraoperatively, the uterus was rotated 180 degrees left to right. Inadvertent incision on the posterior wall was avoided by proper delineation of anatomy. Torsion was corrected by exteriorization of leiomyoma and uterus, and lower segment cesarean was carried out safely. Prompt recognition and management of this condition is necessary for better maternal and fetal outcome.

  8. Doubly graded sigma model with torsion

    International Nuclear Information System (INIS)

    Kowalski-Glikman, J.

    1986-08-01

    Using the Hull-Witten construction we show how to introduce torsion to the doubly graded sigma model. This construction enables us to find a link between this model and the ten-dimensional supergravity theory in superspace. (Auth.)

  9. Saccular impact on ocular torsion

    NARCIS (Netherlands)

    Graaf, B. de; Bos, J.E.; Groen, E.L.

    1996-01-01

    When someone is tilted laterally the sheer force on the maculae of the utriculus and the sacculus is described by the sine and the cosine of the angle of tilt, respectively. So both the sacculus and the utriculus are stimulated, but in the litera-ture ocular torsion is normally attributed to

  10. Torsional Vibration in the National Wind Technology Center’s 2.5-Megawatt Dynamometer

    Energy Technology Data Exchange (ETDEWEB)

    Sethuraman, Latha [National Renewable Energy Lab. (NREL), Golden, CO (United States); Keller, Jonathan [National Renewable Energy Lab. (NREL), Golden, CO (United States); Wallen, Robb [National Renewable Energy Lab. (NREL), Golden, CO (United States)

    2016-08-31

    This report documents the torsional drivetrain dynamics of the NWTC's 2.5-megawatt dynamometer as identified experimentally and as calculated using lumped parameter models using known inertia and stiffness parameters. The report is presented in two parts beginning with the identification of the primary torsional modes followed by the investigation of approaches to damp the torsional vibrations. The key mechanical parameters for the lumped parameter models and justification for the element grouping used in the derivation of the torsional modes are presented. The sensitivities of the torsional modes to different test article properties are discussed. The oscillations observed from the low-speed and generator torque measurements were used to identify the extent of damping inherently achieved through active and passive compensation techniques. A simplified Simulink model of the dynamometer test article integrating the electro-mechanical power conversion and control features was established to emulate the torque behavior that was observed during testing. The torque response in the high-speed, low-speed, and generator shafts were tested and validated against experimental measurements involving step changes in load with the dynamometer operating under speed-regulation mode. The Simulink model serves as a ready reference to identify the torque sensitivities to various system parameters and to explore opportunities to improve torsional damping under different conditions.

  11. Torsion of the Vermiform Appendix: A Case Report and Review of Literature

    Science.gov (United States)

    Hassan, Wan Amir Wan; Tay, Yeng Kwang; Ghadiri, Marjan

    2018-01-01

    Patient: Male, 30 Final Diagnosis: Torsion of appendix Symptoms: Abdominal pain • anorexia • nausea Medication: — Clinical Procedure: Laparoscopic appendicectomy Specialty: Surgery Objective: Rare disease Background: Torsion of the vermiform appendix is a rare condition that presents with symptoms analogous to those of common acute appendicitis; therefore, it is often diagnosed during surgery. It was first described by Payne et al. in 1918. Since then, there has been wide recognition of a primary and a secondary form of the condition, affecting both the pediatric and adult populations. We present a case of an adult patient and conducted a literature review in the adult demographic. Case Report: We report the case of a 30-year-old man who presented with clinically acute appendicitis. Laparoscopically, we diagnosed a torsion of the vermiform appendix secondary to a mucocele process. Histology confirmed a low-grade mucinous cystoadenoma, with a hemorrhagic necrosis of the wall, in keeping with torsion. Conclusions: Torsion of the vermiform appendix is a rare condition that presents similar to acute appendicitis, and therefore is often diagnosed intraoperatively. Since first described, 33 cases in adults were identified in the English literature, and recognition of a primary or secondary form has emerged. Preoperative radiological imaging is rarely useful in diagnosis. To the best of our knowledge, this is the eighth reported case in the English literature of a torsion of the vermiform appendix secondary to a mucinous cystoadenoma. PMID:29588439

  12. The g - 2 muon anomaly in di-muon production with the torsion in LHC

    Science.gov (United States)

    Syromyatnikov, A. G.

    2016-06-01

    It was considered within the framework of the conformal gauge gravitational theory CGTG coupling of the standard model fermions to the axial torsion and preliminary discusses the impact of extra dimensions, in particular, in a five-dimensional space-time with Randall-Sundrum metric, where the fifth dimension is compactified on an S1/Z 2 orbifold, which as it turns out is conformally to the fifth dimension flat Euclidean space with permanent trace of torsion, with a compactification radius R in terms of the radius of a CGTG gravitational screening, through torsion in a process Z → μ+μ- and LHC data. In general, have come to the correct set of the conformal calibration curvature the Faddeev-Popov diagram technique type, that follows directly from dynamics. This leads to the effect of restrictions on neutral spin currents of gauge fields by helicity and the Regge’s form theory. The diagrams reveals the fact of opening of the fine spacetime structure in a process pp → γ/Z/T → μ+μ- with a center-of-mass energy of 14TeV, indicated by dotted lines and texture columns, as a result of p-p collision on 1.3 ṡ 10-18cm scales from geometric shell gauge bosons of the SM continued by the heavy axial torsion resonance, and even by emerging from the inside into the outside of the ultra-light (freely-frozen in muon’s spin) axial torsion. We then evaluate the contribution of the torsion to the muon anomaly to derive new constraints on the torsion parameters. It was obtained that on the πN scattering through the exchange of axial torsion accounting, the nucleon anomalous magnetic moment in the eikonal phase leads to additive additives which is responsible for the spin-flip in the scattering process, the scattering amplitude is classical and characterized by a strong the torsion coupling ηT≅1. So the scattering of particles, occurs as on the Coulomb center with the charge fT This is the base model which is the g-2 muon anomaly. The muon anomaly contribution due to

  13. Success of torsional correction surgery after failed surgeries for patellofemoral pain and instability

    OpenAIRE

    Stevens, Peter M.; Gililland, Jeremy M.; Anderson, Lucas A.; Mickelson, Jennifer B.; Nielson, Jenifer; Klatt, Joshua W.

    2013-01-01

    Torsional deformities of the femur and/or tibia often go unrecognized in adolescents and adults who present with anterior knee pain, and patellar maltracking or instability. While open and arthroscopic surgical techniques have evolved to address these problems, unrecognized torsion may compromise the outcomes of these procedures. We collected a group of 16 consecutive patients (23 knees), with mean age of 17, who had undergone knee surgery before torsion was recognized and subsequently treate...

  14. Some exact solutions with torsion in 5D Einstein-Gauss-Bonnet gravity

    International Nuclear Information System (INIS)

    Canfora, F.; Giacomini, A.; Willison, S.

    2007-01-01

    Exact solutions with torsion in Einstein-Gauss-Bonnet gravity are derived. These solutions have a cross product structure of two constant curvature manifolds. The equations of motion give a relation for the coupling constants of the theory in order to have solutions with nontrivial torsion. This relation is not the Chern-Simons combination. One of the solutions has an AdS 2 xS 3 structure and is so the purely gravitational analogue of the Bertotti-Robinson space-time where the torsion can be seen as the dual of the covariantly constant electromagnetic field

  15. Lung lobe torsion in dogs: 22 cases (1981-1999).

    Science.gov (United States)

    Neath, P J; Brockman, D J; King, L G

    2000-10-01

    To identify breed disposition, postoperative complications, and outcome in dogs with lung lobe torsion. Retrospective study. 22 client-owned dogs. Information on signalment; history; clinical findings; results of clinicopathologic testing, diagnostic imaging, and pleural fluid analysis; surgical treatment; intra- and postoperative complications; histologic findings; and outcome were obtained from medical records. All 22 dogs had pleural effusion; dyspnea was the most common reason for examination. Fifteen dogs were large deep-chested breeds; 5 were toy breeds. Afghan Hounds were overrepresented, compared with the hospital population. One dog was euthanatized without treatment; the remaining dogs underwent exploratory thoracotomy and lung lobectomy. Eleven dogs recovered from surgery without complications, but 3 of these later died of thoracic disease. Four dogs survived to discharge but had clinically important complications within 2 months, including chylothorax, mediastinal mesothelioma, gastric dilatation, and a second lung lobe torsion. Six dogs died or were euthanatized within 2 weeks after surgery because of acute respiratory distress syndrome, pneumonia, septic shock, pneumothorax, or chylothorax. Chylothorax was diagnosed in 8 of the 22 dogs, including 4 Afghan Hounds. Results suggest that lung lobe torsion is rare in dogs and develops most frequently in large deep-chested dogs, particularly Afghan Hounds. Other predisposing causes were not identified, but an association with chylothorax was evident, especially in Afghan Hounds. Prognosis for dogs with lung lobe torsion was fair to guarded.

  16. Influence of cyclic torsional preloading on cyclic fatigue resistance of nickel - titanium instruments.

    Science.gov (United States)

    Pedullà, E; Lo Savio, F; Boninelli, S; Plotino, G; Grande, N M; Rapisarda, E; La Rosa, G

    2015-11-01

    To evaluate the effect of different torsional preloads on cyclic fatigue resistance of endodontic rotary instruments constructed from conventional nickel-titanium (NiTi), M-Wire or CM-Wire. Eighty new size 25, 0.06 taper Mtwo instruments (Sweden & Martina), size 25, 0.06 taper HyFlex CM (Coltene/Whaledent, Inc) and X2 ProTaper Next (Dentsply Maillefer) were used. The Torque and distortion angles at failure of new instruments (n = 10) were measured, and 0% (n = 10), 25%, 50% and 75% (n = 20) of the mean ultimate torsional strength as preloading condition were applied according to ISO 3630-1 for each brand. The twenty files tested for every extent of preload were subjected to 20 or 40 torsional cycles (n = 10). After torsional preloading, the number of cycles to failure was evaluated in a simulated canal with 60° angle of curvature and 5 mm of radius of curvature. Data were analysed using two-way analysis of variance. The fracture surface of each fragment was examined with a scanning electron microscope (SEM). Data were analysed by two-way analyses of variance. Preload repetitions did not influence the cyclic fatigue of the three brands; however, the 25%, 50% and 75% torsional preloading significantly reduced the fatigue resistance of all instruments tested (P 0.05). Torsional preloads reduced the cyclic fatigue resistance of conventional and treated (M-wire and CM-wire) NiTi rotary instruments except for size 25, 0.06 taper HyFlex CM instruments with a 25% of torsional preloading. © 2014 International Endodontic Journal. Published by John Wiley & Sons Ltd.

  17. Post-surgery lung torsion and haemorrhagic infarction - a case report

    International Nuclear Information System (INIS)

    Noemayr, A.; Schmitt, R.; Wichert, C.; Bautz, W.; Rupprecht, H.

    1998-01-01

    Lung or lobe torsion may occur after thoracic surgery, chest trauma, pneumothorax, pneumonia, or even spontaneously. Lung infarction is a possible complication. The characteristic radiological signs on plain radiographs are opacification and/or displacement of lobes and hilus structures. CT-signs of haemorrhagic infarction are opacification and multiple punctate gas accumulations. The bronchus could be interrupted at the level of the torsion (''bronchus cutoff''). (orig.) [de

  18. Non-relativistic correspondence of Dirac equation with external electromagnetic field and space-time torsion

    International Nuclear Information System (INIS)

    Goncalves, Bruno; Dias Junior, Mario Marcio

    2013-01-01

    Full text: The discussion of experimental manifestations of torsion at low energies is mainly related to the torsion-spin interaction. In this respect the behavior of Dirac field and the spinning particle in an external torsion field deserves and received very special attention. In this work, we consider the combined action of torsion and magnetic field on the massive spinor field. In this case, the Dirac equation is not straightforward solved. We suppose that the spinor has two components. The equations have mixed terms between the two components. The electromagnetic field is introduced in the action by the usual gauge transformation. The torsion field is described by the field S μ . The main purpose of the work is to get an explicit form to the equation of motion that shows the possible interactions between the external fields and the spinor in a Hamiltonian that is independent to each component. We consider that S 0 is constant and is the unique non-vanishing term of S μ . This simplification is taken just to simplify the algebra, as our main point is not to describe the torsion field itself. In order to get physical analysis of the problem, we consider the non-relativistic approximation. The final result is a Hamiltonian that describes a half spin field in the presence of electromagnetic and torsion external fields. (author)

  19. Torsion, supersymmetry, and the heterotic string

    International Nuclear Information System (INIS)

    Curtright, T.

    1985-01-01

    The dynamical effects of torsion are summarized for bosonic and supersymmetric sigma models in two spacetime dimensions. Analogous structure for the heterotic superstring is discussed, including the presence of nonlinear realizations of supersymmetry on the world-sheet. 27 refs

  20. Massless fermions and Kaluza--Klein theory with torsion

    International Nuclear Information System (INIS)

    Wu, Y.; Zee, A.

    1984-01-01

    A pure Kaluza--Klein theory contains no massless fermion in four-dimensional theory. We investigate the effect of introducing torsion on the internal manifold and find that there are massless fermions. The hope is that given an isometry group the representation to which these fermions belong is fixed, in contrast to the situation in Yang--Mills theory. We show that this is indeed the case, but the representations do not appear to be the ones favored by current theoretical prejudice. The cases with parallelizable torsions on a group manifold as the internal manifold are analyzed in detail

  1. Pressure dependence of backbone chemical shifts in the model peptides Ac-Gly-Gly-Xxx-Ala-NH2.

    Science.gov (United States)

    Erlach, Markus Beck; Koehler, Joerg; Crusca, Edson; Kremer, Werner; Munte, Claudia E; Kalbitzer, Hans Robert

    2016-06-01

    For a better understanding of nuclear magnetic resonance (NMR) detected pressure responses of folded as well as unstructured proteins the availability of data from well-defined model systems are indispensable. In this work we report the pressure dependence of chemical shifts of the backbone atoms (1)H(α), (13)C(α) and (13)C' in the protected tetrapeptides Ac-Gly-Gly-Xxx-Ala-NH2 (Xxx one of the 20 canonical amino acids). Contrary to expectation the chemical shifts of these nuclei have a nonlinear dependence on pressure in the range from 0.1 to 200 MPa. The polynomial pressure coefficients B 1 and B 2 are dependent on the type of amino acid studied. The coefficients of a given nucleus show significant linear correlations suggesting that the NMR observable pressure effects in the different amino acids have at least partly the same physical cause. In line with this observation the magnitude of the second order coefficients of nuclei being direct neighbors in the chemical structure are also weakly correlated.

  2. Singularities and n-dimensional black holes in torsion theories

    Energy Technology Data Exchange (ETDEWEB)

    Cembranos, J.A.R.; Valcarcel, J. Gigante; Torralba, F.J. Maldonado, E-mail: cembra@fis.ucm.es, E-mail: jorgegigante@ucm.es, E-mail: fmaldo01@ucm.es [Departamento de Física Teórica I, Universidad Complutense de Madrid, E-28040 Madrid (Spain)

    2017-04-01

    In this work we have studied the singular behaviour of gravitational theories with non symmetric connections. For this purpose we introduce a new criteria for the appearance of singularities based on the existence of black/white hole regions of arbitrary codimension defined inside a spacetime of arbitrary dimension. We discuss this prescription by increasing the complexity of the particular torsion theory under study. In this sense, we start with Teleparallel Gravity, then we analyse Einstein-Cartan theory, and finally dynamical torsion models.

  3. Simple currents versus orbifolds with discrete torsion -- a complete classification

    CERN Document Server

    Kreuzer, M

    1994-01-01

    We give a complete classification of all simple current modular invariants, extending previous results for $(\\Zbf_p)^k$ to arbitrary centers. We obtain a simple explicit formula for the most general case. Using orbifold techniques to this end, we find a one-to-one correspondence between simple current invariants and subgroups of the center with discrete torsions. As a by-product, we prove the conjectured monodromy independence of the total number of such invariants. The orbifold approach works in a straightforward way for symmetries of odd order, but some modifications are required to deal with symmetries of even order. With these modifications the orbifold construction with discrete torsion is complete within the class of simple current invariants. Surprisingly, there are cases where discrete torsion is a necessity rather than a possibility.

  4. Simple currents versus orbifolds with discrete torsion - a complete classification

    International Nuclear Information System (INIS)

    Kreuzer, M.; Schellekens, A.N.

    1993-01-01

    We give a complete classification of all simple current modular invariants, extending previous results for (Z p ) k to arbitrary centers. We obtain a simple explicit formula for the most general case. Using orbifold techniques to this end, we find a one-to-one correspondence between simple current invariants and subgroups of the center with discrete torsions. As a by-product, we prove the conjectured monodromy independence of the total number of such invariants. The orbifold approach works in a straightforward way for symmetries of odd order, but some modifications are required to deal with symmetries of even order. With these modifications the orbifold construction with discrete torsion is complete within the class of simple current invariants. Surprisingly, there are cases where discrete torsion is a necessity rather than a possibility. (orig.)

  5. Torsion-rotation structure and quasi-symmetric-rotor behaviour for the CH3SH asymmetric CH3-bending and C-H stretching bands of E parentage

    Science.gov (United States)

    Lees, R. M.; Xu, Li-Hong; Guislain, B. G.; Reid, E. M.; Twagirayezu, S.; Perry, D. S.; Dawadi, M. B.; Thapaliya, B. P.; Billinghurst, B. E.

    2018-01-01

    High-resolution Fourier transform spectra of the asymmetric methyl-bending and methyl-stretching bands of CH3SH have been recorded employing synchrotron radiation at the FIR beamline of the Canadian Light Source. Analysis of the torsion-rotation structure and relative intensities has revealed the novel feature that for both bend and stretch the in-plane and out-of-plane modes behave much like a Coriolis-coupled l-doublet pair originating from degenerate E modes of a symmetric top. As the axial angular momentum K increases, the energies of the coupled "l = ±1" modes diverge linearly, with effective Coriolis ζ constants typical for symmetric tops. For the methyl-stretching states, separated at K = 0 by only about 1 cm-1, the assigned sub-bands follow a symmetric top Δ(K - l) = 0 selection rule, with only ΔK = -1 transitions observed to the upper l = -1 in-plane A‧ component and only ΔK = +1 transitions to the lower l = +1 out-of-plane A″ component. The K = 0 separation of the CH3-bending states is larger at 9.1 cm-1 with the l-ordering reversed. Here, both ΔK = +1 and ΔK = -1 transitions are seen for each l-component but with a large difference in relative intensity. Term values for the excited state levels have been fitted to J(J + 1) power-series expansions to obtain substate origins. These have then been fitted to a Fourier model to characterize the torsion-K-rotation energy patterns. For both pairs of vibrational states, the torsional energies display the customary oscillatory behaviour as a function of K and have inverted torsional splittings relative to the ground state. The spectra show numerous perturbations, indicating local resonances with the underlying bath of high torsional levels and vibrational combination and overtone states. The overall structure of the two pairs of bands represents a new regime in which the vibrational energy separations, torsional splittings and shifts due to molecular asymmetry are all of the same order, creating a

  6. Torsional Topological Invariants (and their relevance for real life)

    CERN Document Server

    Chandia, O; Chandia, Osvaldo; Zanelli, Jorge

    1997-01-01

    The existence of topological invariants analogous to Chern/Pontryagin classes for a standard $SO(D)$ or SU(N) connection, but constructed out of the torsion tensor, is discussed. These invariants exhibit many of the features of the Chern/Pontryagin invariants: they can be expressed as integrals over the manifold of local densities and take integer values on compact spaces without boundary; their spectrum is determined by the homotopy groups determined by the connection bundle but depend also on the bundle of local orthonormal frames on the tangent space of the manifold. It is shown that in spacetimes with nonvanishing torsion there can occur topologically stable configurations associated with the frame bundle which are independent of the curvature. Explicit examples of topologically stable configurations carrying nonvanishing instanton number in four and eight dimensions are given, and they can be conjectured to exist in dimension $4k$. It is also shown that the chiral anomaly in a spacetime with torsion rece...

  7. Intravitreal Phacoemulsification Using Torsional Handpiece for Retained Lens Fragments.

    Science.gov (United States)

    Kumar, Vinod; Takkar, Brijesh

    2016-01-01

    To evaluate the results of intravitreal phacoemulsification with torsional hand piece in eyes with posteriorly dislocated lens fragments. In this prospective, interventional case series, 15 eyes with retained lens fragments following phacoemulsification were included. All patients underwent standard three-port pars plana vitrectomy and intravitreal phacoemulsification using sleeveless, torsional hand piece (OZiL™, Alcon's Infiniti Vision System). Patients were followed up for a minimum of six months to evaluate the visual outcomes and complications. The preoperative best-corrected visual acuity (BCVA) ranged from light perception to 0.3. No complications such as thermal burns of the scleral wound, retinal damage due to flying lens fragments, or difficult lens aspiration occurred during intravitreal phacoemulsification. Mean post-operative BCVA at the final follow-up was 0.5. Two eyes developed cystoid macular edema, which was managed medically. No retinal detachment was noted. Intravitreal phacoemulsification using torsional hand piece is a safe and effective alternative to conventional longitudinal phacofragmentation.

  8. Intravitreal Phacoemulsification Using Torsional Handpiece for Retained Lens Fragments

    Science.gov (United States)

    Kumar, Vinod; Takkar, Brijesh

    2016-01-01

    Purpose: To evaluate the results of intravitreal phacoemulsification with torsional hand piece in eyes with posteriorly dislocated lens fragments. Methods: In this prospective, interventional case series, 15 eyes with retained lens fragments following phacoemulsification were included. All patients underwent standard three-port pars plana vitrectomy and intravitreal phacoemulsification using sleeveless, torsional hand piece (OZiL™, Alcon's Infiniti Vision System). Patients were followed up for a minimum of six months to evaluate the visual outcomes and complications. Results: The preoperative best-corrected visual acuity (BCVA) ranged from light perception to 0.3. No complications such as thermal burns of the scleral wound, retinal damage due to flying lens fragments, or difficult lens aspiration occurred during intravitreal phacoemulsification. Mean post-operative BCVA at the final follow-up was 0.5. Two eyes developed cystoid macular edema, which was managed medically. No retinal detachment was noted. Conclusion: Intravitreal phacoemulsification using torsional hand piece is a safe and effective alternative to conventional longitudinal phacofragmentation. PMID:27621783

  9. Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels.

    Science.gov (United States)

    Flaig, Denis; Maurer, Marina; Hanni, Matti; Braunger, Katharina; Kick, Leonhard; Thubauville, Matthias; Ochsenfeld, Christian

    2014-02-11

    An extensive study of error distributions for calculating hydrogen and carbon NMR chemical shifts at Hartree-Fock (HF), density functional theory (DFT), and Møller-Plesset second-order perturbation theory (MP2) levels is presented. Our investigation employs accurate CCSD(T)/cc-pVQZ calculations for providing reference data for 48 hydrogen and 40 carbon nuclei within an extended set of chemical compounds covering a broad range of the NMR scale with high relevance to chemical applications, especially in organic chemistry. Besides the approximations of HF, a variety of DFT functionals, and conventional MP2, we also present results with respect to a spin component-scaled MP2 (GIAO-SCS-MP2) approach. For each method, the accuracy is analyzed in detail for various basis sets, allowing identification of efficient combinations of method and basis set approximations.

  10. Sequence-dependent response of DNA to torsional stress: a potential biological regulation mechanism.

    Science.gov (United States)

    Reymer, Anna; Zakrzewska, Krystyna; Lavery, Richard

    2018-02-28

    Torsional restraints on DNA change in time and space during the life of the cell and are an integral part of processes such as gene expression, DNA repair and packaging. The mechanical behavior of DNA under torsional stress has been studied on a mesoscopic scale, but little is known concerning its response at the level of individual base pairs and the effects of base pair composition. To answer this question, we have developed a geometrical restraint that can accurately control the total twist of a DNA segment during all-atom molecular dynamics simulations. By applying this restraint to four different DNA oligomers, we are able to show that DNA responds to both under- and overtwisting in a very heterogeneous manner. Certain base pair steps, in specific sequence environments, are able to absorb most of the torsional stress, leaving other steps close to their relaxed conformation. This heterogeneity also affects the local torsional modulus of DNA. These findings suggest that modifying torsional stress on DNA could act as a modulator for protein binding via the heterogeneous changes in local DNA structure.

  11. Massive torsion modes, chiral gravity and the Adler-Bell-Jackiw anomaly

    International Nuclear Information System (INIS)

    Chang, Lay Nam; Soo Chopin

    2003-01-01

    Regularization of quantum field theories introduces a mass scale which breaks axial rotational and scaling invariances. We demonstrate from first principles that axial torsion and torsion trace modes have non-transverse vacuum polarization tensors, and become massive as a result. The underlying reasons are similar to those responsible for the Adler-Bell-Jackiw (ABJ) and scaling anomalies. Since these are the only torsion components that can couple minimally to spin-1/2 particles, the anomalous generation of masses for these modes, naturally of the order of the regulator scale, may help to explain why torsion and its associated effects, including CPT violation in chiral gravity, have so far escaped detection. As a simpler manifestation of the reasons underpinning the ABJ anomaly than triangle diagrams, the vacuum polarization demonstration is also pedagogically useful. In addition, it is shown that the teleparallel limit of a Weyl fermion theory coupled only to the left-handed spin connection leads to a counter term which is the Samuel-Jacobson-Smolin action of chiral gravity in four dimensions

  12. Massive torsion modes, chiral gravity and the Adler-Bell-Jackiw anomaly

    Energy Technology Data Exchange (ETDEWEB)

    Chang, Lay Nam [Department of Physics, Virginia Tech., Blacksburg, VA 24061-0435 (United States); Soo Chopin [Department of Physics, National Cheng Kung University, Tainan 70101, Taiwan (China)

    2003-04-07

    Regularization of quantum field theories introduces a mass scale which breaks axial rotational and scaling invariances. We demonstrate from first principles that axial torsion and torsion trace modes have non-transverse vacuum polarization tensors, and become massive as a result. The underlying reasons are similar to those responsible for the Adler-Bell-Jackiw (ABJ) and scaling anomalies. Since these are the only torsion components that can couple minimally to spin-1/2 particles, the anomalous generation of masses for these modes, naturally of the order of the regulator scale, may help to explain why torsion and its associated effects, including CPT violation in chiral gravity, have so far escaped detection. As a simpler manifestation of the reasons underpinning the ABJ anomaly than triangle diagrams, the vacuum polarization demonstration is also pedagogically useful. In addition, it is shown that the teleparallel limit of a Weyl fermion theory coupled only to the left-handed spin connection leads to a counter term which is the Samuel-Jacobson-Smolin action of chiral gravity in four dimensions.

  13. Added value of using a CT coronal reformation to diagnose adnexal torsion

    Energy Technology Data Exchange (ETDEWEB)

    Jung, Sung Il; Park, Hee Sun; Yim, Young Hee; Jeon, Hae Jeong; Yu, Mi Hye; Kim, Young Jun [Dept. of Radiology, Konkuk University School of Medicine, Research Institute of Medical Science, Seoul (Korea, Republic of); Jeong, Kyung Ah [Dept. of Obstetrics and Gynecology, School of Medicine, Ewha Womans University, Seoul (Korea, Republic of)

    2015-08-15

    To evaluate the increased value of using coronal reformation of a transverse computed tomography (CT) scan for detecting adnexal torsion. This study included 106 woman suspected of having adnexal torsion who underwent CT with coronal reformations and subsequent surgical exploration. Two readers independently recorded the CT findings, such as the thickening of a fallopian tube, twisting of the adnexal pedicle, eccentric smooth wall thickening of the torsed adnexal mass, eccentric septal thickening of the torsed adnexal mass, eccentric poor enhancement of the torsed adnexal mass, uterine deviation to the twisted side, ascites or infiltration of pelvic fat, and the overall impression of adnexal torsion with a transverse scan alone or combined with coronal reformation and a transverse scan. The areas under the receiver operating characteristic curves (AUCs), sensitivity, specificity, and positive predictive value were used to compare diagnostic performance. Fifty-two patients were confirmed to have adnexal torsion. The addition of coronal reformations to the transverse scan improved AUCs for readers 1 and 2 from 0.74 and 0.75 to 0.92 and 0.87, respectively, for detecting adnexal torsion (p < 0.001 and p = 0.004, respectively). Sensitivity of CT for detecting twisting of the adnexal pedicle increased significantly for readers 1 and 2 from 0.27 and 0.29 with a transverse scan alone to 0.79 and 0.77 with a combined coronal reformation and a transverse scan, respectively (p < 0.001 and p < 0.001, respectively). Use of a coronal reformation with transverse CT images improves detection of adnexal torsion.

  14. Comparison of endothelial changes and power settings between torsional and longitudinal phacoemulsification.

    Science.gov (United States)

    Reuschel, Anna; Bogatsch, Holger; Barth, Thomas; Wiedemann, Renate

    2010-11-01

    To compare the intraoperative and postoperative outcomes of conventional longitudinal phacoemulsification and torsional phacoemulsification. Department of Ophthalmology, University of Leipzig, Germany. Randomized single-center clinical trial. Eyes with senile cataract were randomized to have phacoemulsification using the Infiniti Vision System and the torsional mode (OZil) or conventional longitudinal mode. Primary outcomes were corrected distance visual acuity (CDVA) and central endothelial cell density (ECD), calculated according to the Conference on Harmonisation-E9 Guidelines in which missing values were substituted by the median in each group (primary analysis) and the loss was then calculated using actual data (secondary analysis). Secondary outcomes were ultrasound (US) time, cumulative dissipated energy (CDE), and percentage total equivalent power in position 3. Postoperative follow-up was at 3 months. The mean preoperative CDVA was 0.41 logMAR in the torsional group and 0.38 logMAR in the longitudinal group, improving to 0.07 logMAR postoperatively in both groups. The mean ECD loss was 7.2% ± 4.6% in the torsional group (72 patients) and 7.1% ± 4.4% in the longitudinal group (76 patients), with no statistically significant differences in the primary analysis (P = .342) or secondary analysis (P = .906). The mean US time, CDE, and percentage total equivalent power in position 3 were statistically significantly lower in the torsional group (98 patients) than in the longitudinal group (94 patients) (P<.001). The torsional mode was as safe as the longitudinal mode in phacoemulsification for age-related cataract. Copyright © 2010 ASCRS and ESCRS. Published by Elsevier Inc. All rights reserved.

  15. Electronic transport in torsional strained Weyl semimetals

    Science.gov (United States)

    Soto-Garrido, Rodrigo; Muñoz, Enrique

    2018-05-01

    In a recent paper (Muñoz and Soto-Garrido 2017 J. Phys.: Condens. Matter 29 445302) we have studied the effects of mechanical strain and magnetic field on the electronic transport properties in graphene. In this article we extended our work to Weyl semimetals (WSM). We show that although the WSM are 3D materials, most of the analysis done for graphene (2D material) can be carried out. In particular, we studied the electronic transport through a cylindrical region submitted to torsional strain and external magnetic field. We provide exact analytical expressions for the scattering cross section and the transmitted electronic current. In addition, we show the node-polarization effect on the current and propose a recipe to measure the torsion angle from transmission experiments.

  16. Torsion of the fallopian the mimicking appendicitis in a pregnant woman

    International Nuclear Information System (INIS)

    Tapia-Vine, M.; Pedrosa, I.; Escribano, N.

    2000-01-01

    Isolated torsion of the fallopian tube is an uncommon entity. Given the difficulties involved in the preoperative diagnosis, the ultrasound findings characteristic of this anomaly are not widely known. We present a case of tubal torsion associated with a cyst, describing the ultrasound images in our case and those reported in the literature. (Author) 18 refs

  17. Uterine Torsion in a West African Dwarf Ewe in Ibadan, Nigeria ...

    African Journals Online (AJOL)

    Keywords: Uterine torsion, West African Dwarf Ewe, Ibadan A case of uterine torsion in a 21/2 year old pluriparous West Africa Dwarf (WAD) ewe raised semi intensively with adequate veterinary care before the death of the dam and the lamb is presented. The dam had been off feed for 3 days and was found straining a night ...

  18. Coupled lateral-torsional response of equipment mounted in CANDU nuclear power plants

    International Nuclear Information System (INIS)

    Ishac, M.F.; Heidebrecht, A.C.

    1979-01-01

    In this paper, a coupled lateral torsional model (CLTM) is developed as a modification of the uncoupled lateral torsional model (ULTM) by including the torsional degree of freedom for each mass point and taking into consideration the effect of eccentricities between the centers of mass and rigidity at each floor level. The lateral and rotational time-histories at each floor level are characterized by lateral and rotational floor response spectra at the mass centroid. These time-histories are also combined to determine the lateral floor response spectra at the extreme edges of each floor mass. (orig.)

  19. Fiber-Optic Sensors for Measurements of Torsion, Twist and Rotation: A Review.

    Science.gov (United States)

    Budinski, Vedran; Donlagic, Denis

    2017-02-23

    Optical measurement of mechanical parameters is gaining significant commercial interest in different industry sectors. Torsion, twist and rotation are among the very frequently measured mechanical parameters. Recently, twist/torsion/rotation sensors have become a topic of intense fiber-optic sensor research. Various sensing concepts have been reported. Many of those have different properties and performances, and many of them still need to be proven in out-of-the laboratory use. This paper provides an overview of basic approaches and a review of current state-of-the-art in fiber optic sensors for measurements of torsion, twist and/or rotation.Invited Paper.

  20. The incidence of isolated penile torsion in North India: A study of 5,018 male neonates.

    Science.gov (United States)

    Bhat, Amilal; Bhat, Mahakshit; Kumar, Vinay; Goyal, Suresh; Bhat, Akshita; Patni, Madhu

    2017-10-01

    Congenital penile torsion is a three-dimensional deformity with helical rotation of the distal corporal bodies with the penile crurae remaining fixed to the pubic rami. The first case of congenital penile torsion (hypospadias) was described in 1857. Isolated penile torsion is an under-reported anomaly. The reported incidence of isolated penile torsion is 1.7-27% and severe torsion is 0.7%. There are no studies available from Indian subcontinent on the incidence of isolated penile torque. The objective of this study was to determine the overall incidence of isolated penile torque in a north Indian population. A prospective study of deliveries of male children was conducted at our institute between April 2014 and June 2015. Penile torsion was measured using a small protractor either by the deviation of the median raphae or the direction of the meatus. Data were collected on the incidence of congenital isolated penile torsion, including the degree and direction (left or right) of torsion. Torsion was classified as mild (900). Statistical analysis was done using the chi-square test with variables of age and parity of the mother and weight of the child. There were 99 cases of isolated penile torque among 5018 male neonates assessed for penile torque. The incidence of isolated penile torque was 19.7 per 1000 births. The degree of torsion varied from 30 to 110° (average 51.46°). Seventy-nine percent (79%) of them had left side and 21% had right side torque (4:1). The degree of torsion was mild in 30%, with 20% having left side torque and 10% having right side torque (2:1). A moderate degree of torsion was seen in 69%: 84% of them had left torque and only 16% had right sided torque (5:1). Only one patient had severe left torque. The incidence of isolated congenital penile torsion was highest in the maternal age group of >30 years followed by the 26-30-year age group, and was lowest in 21-25 year age group. In multiparous women, the incidence of isolated congenital penile

  1. Human tibial torsion - Morphometric assessment and clinical relevance

    Directory of Open Access Journals (Sweden)

    Swati Gandhi

    2014-02-01

    Full Text Available Background: Tibial torsion is an important anatomical parameter in clinical practice and displays variability among individuals. These variations are extremely significant in view of alignment guides such as those related to rotational landmarks of tibia in total knee arthroplasty. Further, precise knowledge and information pertaining to angle of tibial torsion also helps in correction of traumatic malunion or congenital maltorsion of tibia. Methods: The present study was carried out to determine the angle of tibial torsion in 100 adult dry tibia bones in the Department of Anatomy, Government Medical College, Amritsar. The study group comprised 50 males and 50 females with equal number of right- and left-sided bones. The measurements were meticulously recorded and the data were subjected to statistical analysis. The results were analyzed and discussed in the light of existing literature. Results: On the right side, it was found to be 29.84° ± 4.86°° (range = 22.00° -38.00° in males and 28.92° ± 5.10°° (range = 15.00°-38.00° in females. On the left side, it was found to be 28.00° ± 4.94°° (range = 20.00°-40.00°° in males and 28.12° ± 4.28°° (range = 20.00°-37.00°° in females. Conclusion: The present study is an endeavor to provide baseline data with reference to the angle of tibial torsion in the Indian population. The results of the study assume special importance in view of the technical advancements in reconstructive surgical procedures in orthopedic practice.

  2. Gastrointestinal torsions and intussusception in northern koalas (Phascolarctos cinereus) at San Diego Zoo (1976-2012).

    Science.gov (United States)

    Joyce-Zuniga, Nicole M; Roesler, Jennifer; Andrus, Chris Hamlin; Sutherland-Smith, Meg; Rideout, Bruce A; Pye, Geoffrey W

    2014-03-01

    The recent classification as threatened status of the northern koala (Phascolarctos cinereus) by the Australian Government highlights the importance of the conservation and health management of this iconic Australian marsupial. This case series describes gastrointestinal torsion and intussusception in six northern koalas (three males, three females, 2-11 yr old) at the San Diego Zoo from 1976 to 2012. Two koalas died shortly after presentation. Diagnoses of ileocecal intussusception, resulting from enteritis in one case and cecal torsion in the other, were made at postmortem examination. One koala died 4 days after an exploratory laparotomy, with negative findings, and an acute double colonic intussusception was diagnosed at postmortem examination. Two small intestinal mesenteric torsion and one proximal colon mesenteric torsion cases were successfully corrected surgically. In the case of colonic mesenteric torsion, the koala had recurrent clinical signs 2 wk later, and a second surgery requiring resection and anastomosis of ischemic jejunum was performed, with the koala dying shortly afterward. One koala with small intestinal torsion had a recurrence of torsion 22 mo later and subsequently died. The koala with the second case of small intestinal torsion remains alive 14 mo postsurgical correction. All six koalas presented with signs of colic that included anorexia, lethargy, depression, acute abdominal distension, abdominal stretching, decreased fecal output, open-mouth gasping, or a combination of symptoms. Abdominal radiographs may show stacked gastrointestinal linear gas patterns and contrast stasis. Prevalence of torsion and intussusception is low at this institution (2%), although recurrence in individuals is common (50%) and overall survival is poor (83%), which emphasizes the importance of timely recognition, surgical correction, and postoperative management. While inciting etiologies were unable to be determined in these cases, monitoring generalized

  3. Optimal voxel size for measuring global gray and white matter proton metabolite concentrations using chemical shift imaging

    DEFF Research Database (Denmark)

    Hanson, Lars Peter Grüner; Adalsteinsson, E; Pfefferbaum, A

    2000-01-01

    Quantification of gray and white matter levels of spectroscopically visible metabolites can provide important insights into brain development and pathological conditions. Chemical shift imaging offers a gain in efficiency for estimation of global gray and white matter metabolite concentrations co...

  4. Effect of bilateral superior oblique split lengthening on torsion

    Directory of Open Access Journals (Sweden)

    Jitendra Jethani

    2015-01-01

    Full Text Available Introduction: Superior oblique split lengthening (SOSL is done for weakening of superior oblique. It corrects the superior oblique overaction (SOOA and A pattern. Its effect on the torsion of the eye is not known. We present our data on the effect of this particular procedure on torsion. Materials and Methods: We did a study of 16 patients (32 eyes who underwent bilateral SOSL and compared the disc foveal angle (DFA preoperatively and postoperatively. The split lengthening was done from 4 mm to 7 mm depending upon the overaction of superior oblique. Results: The mean age was 15.3 ± 8.4 years. Mean preoperative DFA in the right eye (RE was −3.9° and in the left eye (LE was −2.9°. Mean postoperative DFA in RE was 0.2° and in LE was 0.9°. The mean change in the DFA for RE was 4.1° ± 1.3° and for LE was 3.8° ± 1.2°. All the patients were aligned horizontally within 6 prism diopter and no pattern and no diplopia postoperatively. The A pattern was corrected in all the patient postsurgery. For each mm of surgery, an improvement of 0.8° was seen in the DFA. Conclusion: We report the effect of SOSL on torsion. The SOSL reduces intorsion postsurgery and is, therefore, a valuable procedure in SOOA where both pattern and in torsion needs to be corrected.

  5. Study of chemical shifts of the chloroform complexes with cyclic donors of electrons

    International Nuclear Information System (INIS)

    Blaszkiewicz, B.; Pajak, Z.

    1973-01-01

    Chemical shifts of chloroform complexes with the heterocyclic electron donors: pyridine, piperidine, alpha-picoline and gamma-picoline have been studied using the high resolution (5.10 -9 ) spectrometer operating at 80 MHz. An attempt has also been made to study the three - component solutions of : chloroform, a heterocyclic donor of electrons and carbon tetrachloride. The results, which have been obtained, indicate that the complex-forming power of pyridine and other electron donors is greater in carbon tetrachloride than in other solvents. (S.B.)

  6. Optimal design of a magneto-rheological brake absorber for torsional vibration control

    International Nuclear Information System (INIS)

    Nguyen, Q H; Choi, S B

    2012-01-01

    This research presents an optimal design of a magneto-rheological (MR) brake absorber for torsional vibration control of a rotating shaft. Firstly, the configuration of an MR brake absorber for torsional vibration control of a rotating shaft system is proposed. Then, the braking torque of the MR brake is derived based on the Bingham plastic model of the MR fluid. By assuming that the behaviour of the MR brake absorber is similar to that of a dry friction torsional damper, the optimal braking torque to control the torsional vibration is determined and validated by simulation. The optimal design problem of the MR brake absorber is then developed and a procedure to solve the optimal problem is proposed. Based on the proposed optimal design procedure, the optimal design of a specific rotating shaft system is performed. Vibration control performance of the shaft system employing the optimized MR brake absorber is then investigated through simulation and discussion on the results is given. (paper)

  7. Vertical bending strength and torsional rigidity analysis of formula student car chassis

    Science.gov (United States)

    Hazimi, Hashfi; Ubaidillah, Setiyawan, Adi Eka Putra; Ramdhani, Hanief Cahya; Saputra, Murnanda Zaesy; Imaduddin, Fitrian

    2018-02-01

    Formula Society of Automotive Engineers (FSAE) is a competition for students to construct formula student car. One of an essential part of a formula student car is its chassis. Chassis is an internal vehicle frame which holds all another part of the vehicle and secures the driver. The team have to design their chassis and tests their design to achieve the best chassis that fulfill the regulation. This paper contains chassis design from Bengawan FSAE Team and some FEA tests to find out the Tensile Strength, Torsional Rigidity, and Von Misses Stress of Formula SAE car. Torsional rigidity was found by applying the static torsional test. The results from torsional rigidity test are a maximum deformation of 9.9512 mm with 1.7064 safety factor, and 35.935 MPa maximum Von Misses Stress. Moreover, then the result of the vertical bending strength test is 8.1214 mm max deformation with safety factor 4.2717, and 29.226 MPa maximum Von Misses Stress.

  8. Optimal design of a magneto-rheological brake absorber for torsional vibration control

    Science.gov (United States)

    Nguyen, Q. H.; Choi, S. B.

    2012-02-01

    This research presents an optimal design of a magneto-rheological (MR) brake absorber for torsional vibration control of a rotating shaft. Firstly, the configuration of an MR brake absorber for torsional vibration control of a rotating shaft system is proposed. Then, the braking torque of the MR brake is derived based on the Bingham plastic model of the MR fluid. By assuming that the behaviour of the MR brake absorber is similar to that of a dry friction torsional damper, the optimal braking torque to control the torsional vibration is determined and validated by simulation. The optimal design problem of the MR brake absorber is then developed and a procedure to solve the optimal problem is proposed. Based on the proposed optimal design procedure, the optimal design of a specific rotating shaft system is performed. Vibration control performance of the shaft system employing the optimized MR brake absorber is then investigated through simulation and discussion on the results is given.

  9. Coronary artery atherosclerosis associated with shift work in chemical plant workers by using coronary CT angiography.

    Science.gov (United States)

    Kang, WonYang; Park, Won-Ju; Jang, Keun-Ho; Kim, Soo-Hyeon; Gwon, Do-Hyeong; Lim, Hyeong-Min; Ahn, Ji-Sung; Moon, Jai-Dong

    2016-08-01

    The aim of this study was to investigate whether shift work is related to elevated risk of coronary artery disease (CAD) by determining the coronary artery calcium (CAC) score and the presence of coronary artery stenosis by using coronary artery CT angiography (CCTA). In this study, 110 male workers participated and underwent a CCTA examination for CAC scoring, which represents coronary artery plaque, and were evaluated for luminal stenosis. All of the participants were working in the same chemical plant, of whom 70 worked day shifts and 40 worked rotating shifts. In a multivariate logistic regression analysis, including age, smoking status, alcohol consumption, regular exercise and waist circumference, shift work was associated with a 2.89-fold increase in the odds of developing coronary plaque compared with day work (OR, 2.89; 95% CI 1.07 to 7.82). The association between shift work and coronary plaque was strong after adjustment for age, low-density lipoprotein cholesterol, hypertension and diabetes mellitus (OR, 2.92; 95% CI 1.02 to 8.33). In addition, the number of years of shift work employment was associated with coronary plaque. However, no association was found between shift work and coronary artery stenosis. Shift work could induce CAD onset via the atherosclerotic process, and shift work employment duration was associated with an increased risk of atherosclerosis in male workers. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/

  10. Using 1H and 13C NMR chemical shifts to determine cyclic peptide conformations: a combined molecular dynamics and quantum mechanics approach.

    Science.gov (United States)

    Nguyen, Q Nhu N; Schwochert, Joshua; Tantillo, Dean J; Lokey, R Scott

    2018-05-10

    Solving conformations of cyclic peptides can provide insight into structure-activity and structure-property relationships, which can help in the design of compounds with improved bioactivity and/or ADME characteristics. The most common approaches for determining the structures of cyclic peptides are based on NMR-derived distance restraints obtained from NOESY or ROESY cross-peak intensities, and 3J-based dihedral restraints using the Karplus relationship. Unfortunately, these observables are often too weak, sparse, or degenerate to provide unequivocal, high-confidence solution structures, prompting us to investigate an alternative approach that relies only on 1H and 13C chemical shifts as experimental observables. This method, which we call conformational analysis from NMR and density-functional prediction of low-energy ensembles (CANDLE), uses molecular dynamics (MD) simulations to generate conformer families and density functional theory (DFT) calculations to predict their 1H and 13C chemical shifts. Iterative conformer searches and DFT energy calculations on a cyclic peptide-peptoid hybrid yielded Boltzmann ensembles whose predicted chemical shifts matched the experimental values better than any single conformer. For these compounds, CANDLE outperformed the classic NOE- and 3J-coupling-based approach by disambiguating similar β-turn types and also enabled the structural elucidation of the minor conformer. Through the use of chemical shifts, in conjunction with DFT and MD calculations, CANDLE can help illuminate conformational ensembles of cyclic peptides in solution.

  11. Is the Lamb shift chemically significant?

    Science.gov (United States)

    Dyall, Kenneth G.; Bauschlicher, Charles W., Jr.; Schwenke, David W.; Pyykko, Pekka; Arnold, James (Technical Monitor)

    2001-01-01

    The contribution of the Lamb shift to the atomization energies of some prototype molecules, BF3, AlF3, and GaF3, is estimated by a perturbation procedure. It is found to be in the range of 3-5% of the one-electron scalar relativistic contribution to the atomization energy. The maximum absolute value is 0.2 kcal/mol for GaF3. These sample calculations indicate that the Lamb shift is probably small enough to be neglected for energetics of molecules containing light atoms if the target accuracy is 1 kcal/mol, but for higher accuracy calculations and for molecules containing heavy elements it must be considered.

  12. Torsional surface waves in an inhomogeneous layer over a gravitating anisotropic porous half-space

    International Nuclear Information System (INIS)

    Gupta, Shishir; Pramanik, Abhijit

    2015-01-01

    The present work aims to deal with the propagation of torsional surface wave in an inhomogeneous layer over a gravitating anisotropic porous half space. The inhomogeneous layer exhibits the inhomogeneity of quadratic type. In order to show the effect of gravity the equation for the velocity of torsional wave has been obtained. It is also observed that for a layer over a homogeneous half space without gravity, the torsional surface wave does not propagate. An attempt is also made to assess the possible propagation of torsional surface waves in that medium in the absence of the upper layer. The effects of inhomogeneity factors and porosity on the phase velocity are depicted by means of graphs. (paper)

  13. Torsion tensor and covector in a unified field theory

    International Nuclear Information System (INIS)

    Chernikov, N.A.

    1976-01-01

    The Einstein unified field theory is used to solve a tensor equation to provide the unambiguous definition of affine connectedness. In the process of solving the Einstein equation limitations imposed by symmetry on the tensor and the torsion covector as well as on affine connectedness are elucidated. It is demonstrated that in a symmetric case the connectedness is unambiguously determined by the Einstein equation. By means of the Riemann geometry a formula for the torsion covector is derived. The equivalence of Einstein equations to those of the nonlinear Born-Infeld electrodynamics is proved

  14. Diffusion-weighted imaging of the liver at 3 T using section-selection gradient reversal: emphasis on chemical shift artefacts and lesion conspicuity

    International Nuclear Information System (INIS)

    Lee, J.S.; Kim, Y.K.; Jeong, W.K.; Choi, D.; Lee, W.J.

    2015-01-01

    Aim: To assess the value of section-selection gradient reversal (SSGR) in liver diffusion-weighted imaging (DWI) by comparing it to conventional DWI with an emphasis on chemical shift artefacts and lesion conspicuity. Materials and methods: Forty-eight patients (29 men and 19 women; age range 33–80 years) with 48 liver lesions underwent two DWI examinations using spectral presaturation with inversion recovery fat suppression with and without SSGR at 3 T. Two reviewers evaluated each DWI (b = 100 and b = 800 image) with respect to chemical shift artefacts and liver lesion conspicuity using five-point scales and performed pairwise comparisons between the two DWIs. The signal-to-noise ratio (SNR) of the liver and the lesion and the lesion–liver contrast-to-noise ratio (CNR) were also calculated. Results: SSGR-DWI was significantly better than conventional DWI with respect to chemical shift artefacts and lesion conspicuity in both separate reviews and pairwise comparisons (p < 0.05). There were significant differences in the SNR of the liver (b = 100 and b = 800 images) and lesion (b = 800) between SSGR-DWI and conventional DWI (p < 0.05). Conclusion: Applying the SSGR method to DWI using SPIR fat suppression at 3 T could significantly reduce chemical shift artefacts without incurring additional acquisition time or SNR penalties, which leads to increased conspicuity of focal liver lesions. - Highlights: • Chemical shift artefact in liver DWI is markedly decreased by applying SSGR. • Liver lesion conspicuity is improved by applying SSGR to DWI. • In SNR of the liver, SSGR-DWI is better than conventional DWI

  15. Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction

    International Nuclear Information System (INIS)

    Lehtivarjo, Juuso; Tuppurainen, Kari; Hassinen, Tommi; Laatikainen, Reino; Peräkylä, Mikael

    2012-01-01

    While chemical shifts are invaluable for obtaining structural information from proteins, they also offer one of the rare ways to obtain information about protein dynamics. A necessary tool in transforming chemical shifts into structural and dynamic information is chemical shift prediction. In our previous work we developed a method for 4D prediction of protein 1 H chemical shifts in which molecular motions, the 4th dimension, were modeled using molecular dynamics (MD) simulations. Although the approach clearly improved the prediction, the X-ray structures and single NMR conformers used in the model cannot be considered fully realistic models of protein in solution. In this work, NMR ensembles (NMRE) were used to expand the conformational space of proteins (e.g. side chains, flexible loops, termini), followed by MD simulations for each conformer to map the local fluctuations. Compared with the non-dynamic model, the NMRE+MD model gave 6–17% lower root-mean-square (RMS) errors for different backbone nuclei. The improved prediction indicates that NMR ensembles with MD simulations can be used to obtain a more realistic picture of protein structures in solutions and moreover underlines the importance of short and long time-scale dynamics for the prediction. The RMS errors of the NMRE+MD model were 0.24, 0.43, 0.98, 1.03, 1.16 and 2.39 ppm for 1 Hα, 1 HN, 13 Cα, 13 Cβ, 13 CO and backbone 15 N chemical shifts, respectively. The model is implemented in the prediction program 4DSPOT, available at http://www.uef.fi/4dspothttp://www.uef.fi/4dspot.

  16. Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction

    Energy Technology Data Exchange (ETDEWEB)

    Lehtivarjo, Juuso, E-mail: juuso.lehtivarjo@uef.fi; Tuppurainen, Kari; Hassinen, Tommi; Laatikainen, Reino [University of Eastern Finland, School of Pharmacy (Finland); Peraekylae, Mikael [University of Eastern Finland, Institute of Biomedicine (Finland)

    2012-03-15

    While chemical shifts are invaluable for obtaining structural information from proteins, they also offer one of the rare ways to obtain information about protein dynamics. A necessary tool in transforming chemical shifts into structural and dynamic information is chemical shift prediction. In our previous work we developed a method for 4D prediction of protein {sup 1}H chemical shifts in which molecular motions, the 4th dimension, were modeled using molecular dynamics (MD) simulations. Although the approach clearly improved the prediction, the X-ray structures and single NMR conformers used in the model cannot be considered fully realistic models of protein in solution. In this work, NMR ensembles (NMRE) were used to expand the conformational space of proteins (e.g. side chains, flexible loops, termini), followed by MD simulations for each conformer to map the local fluctuations. Compared with the non-dynamic model, the NMRE+MD model gave 6-17% lower root-mean-square (RMS) errors for different backbone nuclei. The improved prediction indicates that NMR ensembles with MD simulations can be used to obtain a more realistic picture of protein structures in solutions and moreover underlines the importance of short and long time-scale dynamics for the prediction. The RMS errors of the NMRE+MD model were 0.24, 0.43, 0.98, 1.03, 1.16 and 2.39 ppm for {sup 1}H{alpha}, {sup 1}HN, {sup 13}C{alpha}, {sup 13}C{beta}, {sup 13}CO and backbone {sup 15}N chemical shifts, respectively. The model is implemented in the prediction program 4DSPOT, available at http://www.uef.fi/4dspothttp://www.uef.fi/4dspot.

  17. Torsional Restraint Problem of Steel Cold-Formed Beams Restrained By Planar Members

    Science.gov (United States)

    Balázs, Ivan; Melcher, Jindřich; Pešek, Ondřej

    2017-10-01

    The effect of continuous or discrete lateral and torsional restraints of metal thinwalled members along their spans can positively influence their buckling resistance and thus contribute to more economical structural design. The prevention of displacement and rotation of the cross-section results in stabilization of the member. The restraints can practically be provided e.g. by planar members of cladding supported by metal members (purlins, girts). The rate of stabilization of a member can be quantified using values of shear and rotational stiffness provided by the adjacent planar members. While the lateral restraint effected by certain shear stiffness can be often considered as sufficient, the complete torsional restraint can be safely considered in some practical cases only. Otherwise the values of the appropriate rotational stiffness provided by adjacent planar members may not be satisfactory to ensure full torsional restraint and only incomplete restraint is available. Its verification should be performed using theoretical and experimental analyses. The paper focuses on problem of steel thin-walled coldformed beams stabilized by planar members and investigates the effect of the magnitude of the rotational stiffness provided by the planar members on the resistance of the steel members. Cold-formed steel beams supporting planar members of cladding are considered. Full lateral restraint and incomplete torsional restraint are assumed. Numerical analyses performed using a finite element method software indicate considerable influence of the torsional restraint on the buckling resistance of a steel thin-walled member. Utilization of the torsional restraint in the frame of sizing of a stabilized beam can result in more efficient structural design. The paper quantifies this effect for some selected cases and summarizes results of numerical analysis.

  18. Success of torsional correction surgery after failed surgeries for patellofemoral pain and instability.

    Science.gov (United States)

    Stevens, Peter M; Gililland, Jeremy M; Anderson, Lucas A; Mickelson, Jennifer B; Nielson, Jenifer; Klatt, Joshua W

    2014-04-01

    Torsional deformities of the femur and/or tibia often go unrecognized in adolescents and adults who present with anterior knee pain, and patellar maltracking or instability. While open and arthroscopic surgical techniques have evolved to address these problems, unrecognized torsion may compromise the outcomes of these procedures. We collected a group of 16 consecutive patients (23 knees), with mean age of 17, who had undergone knee surgery before torsion was recognized and subsequently treated by means of rotational osteotomy of the tibia and/or femur. By follow-up questionnaire, we sought to determine the role of rotational correction at mean 59-month follow-up. We reasoned that, by correcting torsional alignment, we might be able to optimize long-term outcomes and avert repeated knee surgery. Knee pain was significantly improved after torsional treatment (mean 8.6 pre-op vs. 3.3 post-op, p instability, and 57 % could trust their knee after surgery. Activity level remained the same or increased in 78 % of patients after torsional treatment. Excluding planned rod removal, subsequent knee surgery for continued anterior knee pain was undertaken on only 3 knees in 2 patients. We believe that malrotation of the lower limb not only raises the propensity for anterior knee symptoms, but is also a under-recognized etiology in the failure of surgeries for anterior knee pain and patellar instability. Addressing rotational abnormalities in the index surgery yields better clinical outcomes than osteotomies performed after other prior knee surgeries.

  19. Isolated torsion of fallopian tube. Radiological findings

    International Nuclear Information System (INIS)

    Tomas Fanjul, L.; Aldea Martinez, J.; Fernandez Matia, G.; Rodrigo Verguizas, J.; Fernandez Alvarez, G.; Galindo Vicente, M.C.

    1993-01-01

    Isolated tubal torsion is a very uncommon disorder that is rarely diagnosed preoperatively. We present a case and review the literature, which only provides ultrasonographic findings in 5 cases reported to date. 11 refs

  20. Torsional and axial compressive properties of tibiotarsal bones of red-tailed hawks (Buteo jamaicensis).

    Science.gov (United States)

    Kerrigan, Shannon M; Kapatkin, Amy S; Garcia, Tanya C; Robinson, Duane A; Guzman, David Sanchez-Migallon; Stover, Susan M

    2018-04-01

    OBJECTIVE To describe the torsional and axial compressive properties of tibiotarsal bones of red-tailed hawks (Buteo jamaicensis). SAMPLE 16 cadaveric tibiotarsal bones from 8 red-tailed hawks. PROCEDURES 1 tibiotarsal bone from each bird was randomly assigned to be tested in torsion, and the contralateral bone was tested in axial compression. Intact bones were monotonically loaded in either torsion (n = 8) or axial compression (8) to failure. Mechanical variables were derived from load-deformation curves. Fracture configurations were described. Effects of sex, limb side, and bone dimensions on mechanical properties were assessed with a mixed-model ANOVA. Correlations between equivalent torsional and compressive properties were determined. RESULTS Limb side and bone dimensions were not associated with any mechanical property. During compression tests, mean ultimate cumulative energy and postyield energy for female bones were significantly greater than those for male bones. All 8 bones developed a spiral diaphyseal fracture and a metaphyseal fissure or fracture during torsional tests. During compression tests, all bones developed a crushed metaphysis and a fissure or comminuted fracture of the diaphysis. Positive correlations were apparent between most yield and ultimate torsional and compressive properties. CONCLUSIONS AND CLINICAL RELEVANCE The torsional and axial compressive properties of tibiotarsal bones described in this study can be used as a reference for investigations into fixation methods for tibiotarsal fractures in red-tailed hawks. Although the comminuted and spiral diaphyseal fractures induced in this study were consistent with those observed in clinical practice, the metaphyseal disruption observed was not and warrants further research.

  1. Transverse vs torsional ultrasound: prospective randomized contralaterally controlled study comparing two phacoemulsification-system handpieces.

    Science.gov (United States)

    Assil, Kerry K; Harris, Lindsay; Cecka, Jeannie

    2015-01-01

    To compare surgical efficiency and multiple early clinical outcome variables in eyes undergoing phacoemulsification using either transversal or torsional ultrasound systems. Assil Eye Institute, Beverly Hills, CA, USA. Prospective, randomized, clinician-masked, contralaterally controlled single-center evaluation. Patients seeking cataract removal in both eyes with implantation of multifocal intraocular lenses were randomly assigned to one of two treatment rooms for phacoemulsification with either a transverse ultrasound system or torsional handpiece system. The contralateral eye was treated at a later date with the alternate device. A total of 54 eyes of 27 patients having similar degrees of cataract, astigmatism, and visual potential were included. All operative data were collected for analysis, and patients were followed for 3 months after surgery. Similar visual acuity was reported at all postoperative visits between the two groups. Mean phacoemulsification time and total power required were both significantly lower with the transverse system than with the torsional technique (Ptransverse system vs torsional (Ptransverse vs torsional. Macular swelling was less at 1 week, 1 month, and 3 months with transverse vs torsional, although the difference did not achieve significance (P=0.1) at any single time point. Clinically detectable corneal edema was reported less frequently at all postoperative time points with the transverse system. The transverse ultrasound system was found to be possibly associated with less balanced salt-solution use, less phacoemulsification time, and less power required than the torsional phaco system. Postoperative data suggested that improved phaco efficiency may translate to a better overall safety profile for the patient.

  2. Fiber-Optic Sensors for Measurements of Torsion, Twist and Rotation: A Review

    Directory of Open Access Journals (Sweden)

    Vedran Budinski

    2017-02-01

    Full Text Available Optical measurement of mechanical parameters is gaining significant commercial interest in different industry sectors. Torsion, twist and rotation are among the very frequently measured mechanical parameters. Recently, twist/torsion/rotation sensors have become a topic of intense fiber-optic sensor research. Various sensing concepts have been reported. Many of those have different properties and performances, and many of them still need to be proven in out-of-the laboratory use. This paper provides an overview of basic approaches and a review of current state-of-the-art in fiber optic sensors for measurements of torsion, twist and/or rotation.Invited Paper

  3. Development of a Meso-Scale Fiberoptic Rotation Sensor for a Torsion Actuator.

    Science.gov (United States)

    Sheng, Jun; Desai, Jaydev P

    2018-01-01

    This paper presents the development of a meso-scale fiberoptic rotation sensor for a shape memory alloy (SMA) torsion actuator for neurosurgical applications. Within the sensor, a rotary head with a reflecting surface is capable of modulating the light intensity collected by optical fibers when the rotary head is coupled to the torsion actuator. The mechanism of light intensity modulation is modeled, followed by experimental model verification. Meanwhile, working performances for different rotary head designs, optical fibers, and fabrication materials are compared. After the calibration of the fiberoptic rotation sensor, the sensor is capable of precisely measuring rotary motion and controlling the SMA torsion actuator with feedback control.

  4. Torsional Moment Measurement on Bucket Wheel Shaft of Giant Machine

    Directory of Open Access Journals (Sweden)

    Jiří FRIES

    2011-06-01

    Full Text Available Bucket wheel loading at the present time (torsional moment on wheel shaft, peripheral cutting force is determined from electromotor incoming power or reaction force measured on gearbox hinge. Both methods together are weighted by steel construction absorption of driving units and by inertial forces of motor rotating parts. In the article is described direct method of the torsional moment measurement, which eliminates mentioned unfavourable impacts except absorption of steel construction of bucket wheel itself.

  5. From Porous to Dense Nanostructured β-Ti alloys through High-Pressure Torsion.

    Science.gov (United States)

    Afonso, Conrado R M; Amigó, Angelica; Stolyarov, Vladimir; Gunderov, Dmitri; Amigó, Vicente

    2017-10-19

    β-Ti alloys have low elastic modulus, good specific strength and high corrosion resistance for biomaterial applications. Noble elements, such as Nb, Ta and Mo, are used to obtain β-Ti due to their chemical biocompatibility. However, due to their refractory nature, β-Ti requires specific processing routes. Powder metallurgy (P/M) allows for the development of new β-Ti alloys with decreasing costs, but dealing with high-elemental-content alloys can lead to a lack of diffusion and grain growth. One method to refine the structure and improve mechanical properties is a severe plastic deformation technique through high-pressure torsion (HPT). The aim of this work was to evaluate the conversion of P/M porous β-Ti-35Nb-10Ta-xFe alloys to dense nanostructures through high-pressure torsion in one deformation step and the influence of the structure variation on the properties and microstructure. TEM analysis and ASTAR crystallographic mapping was utilized to characterize the nanostructures, and the properties of P/M β Ti-35Nb-10Ta-xFe alloys processed by HPT were compared. The initial microstructure consisted mainly by the β-Ti phase with some α-Ti phase at the grain boundaries. The HPT process refined the microstructure from 50 µm (P/M) down to nanostructured grains of approximately 50 nm.

  6. Step-edge calibration of torsional sensitivity for lateral force microscopy

    International Nuclear Information System (INIS)

    Sul, Onejae; Jang, Seongjin; Yang, Eui-Hyeok

    2009-01-01

    A novel calibration technique has been developed for lateral force microscopy (LFM). Typically, special preparation of the atomic force microscope (AFM) cantilever or a substrate is required for LFM calibration. The new calibration technique reported in this paper greatly reduces the required preparation processes by simply scanning over a rigid step and measuring the response of the AFM photodiode in the normal and lateral directions. When an AFM tip touches a step while scanning, the tip experiences a reaction force from the step edge, and the amount of torsion can be estimated based on the ratio of the normal and torsional spring constants of an AFM cantilever. Therefore, the torsion can be calibrated using the measured response of the photodiode from the lateral movement of the AFM tip. This new calibration technique has been tested and confirmed by measuring Young's modulus of a nickel (Ni) nanowire

  7. Standing torsional waves in a fully saturated, porous, circular cylinder

    CERN Document Server

    Solorza, S; 10.1111/j.1365-246X.2004.02198.x

    2004-01-01

    For dynamic measurement of the elastic moduli of a porous material saturated with viscous fluid using the resonance-bar technique, one also observes attenuation. In this article we have carried out the solution of the boundary-value problem associated with standing torsional oscillations of a finite, poroelastic, circular cylinder cast in the framework of volume-averaged theory of poroelasticity. Analysing this solution by eigenvalue perturbation approach we are able to develop expressions for torsional resonance and temporal attenuation frequencies in which the dependence upon the material properties are transparent. It shows how the attenuation is controlled by the permeability and the fluid properties, and how the resonance frequency drops over its value for the dry solid-frame due to the drag effect of fluid mass. Based upon this work we have a firm basis to determine solid-frame shear modulus, permeability, and tortuosity factor from torsional oscillation experiments.

  8. Lorentz violation bounds from torsion trace fermion sector and galaxy M51 data and chiral dynamos

    Energy Technology Data Exchange (ETDEWEB)

    Garcia de Andrade, L.C. [IF-UERJ, Departamento de Fisica Teorica, Rio de Janeiro, RJ (Brazil)

    2017-06-15

    Earlier we have computed a Lorentz violation (LV) bound for torsion terms via galactic dynamos and found bounds similar to the one obtained by Kostelecky et al. (Phys Rev Lett 100:111102, 2008) which is of the order of 10{sup -31} GeV. Their result was found making use of the axial torsion vector in terms of Dirac spinors and minimal torsion coupling in flat space-time of fermions. In this paper, a torsion dynamo equation obtained using the variation of the torsion trace and galaxy M51 data of 500 pc are used to place an upper bound of 10{sup -26} GeV in LV, which agrees with the one by Kostelecky and his group using an astrophysical framework background. Their lowest bound was obtained in earth laboratory using dual masers. One of the purposes of this paper is to apply the Faraday self-induction magnetic equation, recently extended to torsioned space-time, by the author to show that it lends support to physics in Riemann-Cartan space-time, in several distinct physical backgrounds. Backreaction magnetic effects are used to obtain the LV bounds. Previously Bamba et al. (JCAP 10:058, 2012) have used the torsion trace in their teleparallel investigation of the IGMF, with the argument that the torsion trace leads to less weaker effects than the other irreducible components of the torsion tensor. LV is computed in terms of a chiral-torsion-like current in the new dynamo equation analogous to the Dvornikov and Semikoz dynamo equation with chiral magnetic currents. Making use of the chiral-torsion dynamo equation we estimate the LV bounds in the early universe to be of the order of 10{sup -24} GeV, which was the order of the charged-lepton sector. Our main result is that it is possible to obtain more stringent bounds than the ones found in the fermion sector of astrophysics in the new revised 2017 data table for CPT and Lorentz violation by Kostelecky and Mewes. They found in several astrophysical backgrounds, orders of magnitude such as 10{sup -24} and 10{sup -23} Ge

  9. Chemical shift of U L3 edges in different uranium compounds obtained by X-ray absorption spectroscopy with synchrotron radiation

    International Nuclear Information System (INIS)

    Joseph, D.; Jha, S.N.; Nayak, C.; Bhattacharyya, D.; Babu, P. Venu

    2014-01-01

    Uranium L 3 X-ray absorption edge was measured in various compounds containing uranium in U 4+ , U 5+ and U 5+ oxidation states. The measurements have been carried out at the Energy Dispersive EXAFS beamline (BL-08) at INDUS-2 synchrotron radiation source at RRCAT, Indore. Energy shifts of ∼ 2-3 eV were observed for U L 3 edge in the U-compounds compared to their value in elemental U. The different chemical shifts observed for the compounds having the same oxidation state of the cation but different anions or ligands show the effect of different chemical environments surrounding the cations in determining their X-ray absorption edges in the above compounds. The above chemical effect has been quantitatively described by determining the effective charges on U cation in the above compounds. (author)

  10. Torsional, Vibrational and Vibration-Torsional Levels in the S_{1} and Ground Cationic D_{0}^{+} States of Para-Fluorotoluene

    Science.gov (United States)

    Gardner, Adrian M.; Tuttle, William Duncan; Whalley, Laura E.; Claydon, Andrew; Carter, Joseph H.; Wright, Timothy G.

    2017-06-01

    The S_{1} electronic state and ground state of the cation of para-fluorotoluene (pFT) have been investigated using resonance-enhanced multiphoton ionization (REMPI) spectroscopy and zero-kinetic-energy (ZEKE) spectroscopy. Here we focus on the low wavenumber region where a number of "pure" torsional, fundamental vibrational and vibration-torsional levels are expected; assignments of observed transitions are discussed, which are compared to results of published work on toluene (methylbenzene) from the Lawrance group. The similarity in the activity observed in the excitation spectrum of the two molecules is striking. A. M. Gardner, W. D. Tuttle, L. Whalley, A. Claydon, J. H. Carter and T. G. Wright, J. Chem. Phys., 145, 124307 (2016). J. R. Gascooke, E. A. Virgo, and W. D. Lawrance J. Chem. Phys., 143, 044313 (2015).

  11. Pressure dependence of backbone chemical shifts in the model peptides Ac-Gly-Gly-Xxx-Ala-NH{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Erlach, Markus Beck; Koehler, Joerg [University of Regensburg, Institute of Biophysics and Physical Biochemistry and Centre of Magnetic Resonance in Chemistry and Biomedicine (Germany); Crusca, Edson [University of São Paulo, Physics Institute of São Carlos (Brazil); Kremer, Werner [University of Regensburg, Institute of Biophysics and Physical Biochemistry and Centre of Magnetic Resonance in Chemistry and Biomedicine (Germany); Munte, Claudia E. [University of São Paulo, Physics Institute of São Carlos (Brazil); Kalbitzer, Hans Robert, E-mail: hans-robert.kalbitzer@biologie.uni-regensburg.de [University of Regensburg, Institute of Biophysics and Physical Biochemistry and Centre of Magnetic Resonance in Chemistry and Biomedicine (Germany)

    2016-06-15

    For a better understanding of nuclear magnetic resonance (NMR) detected pressure responses of folded as well as unstructured proteins the availability of data from well-defined model systems are indispensable. In this work we report the pressure dependence of chemical shifts of the backbone atoms {sup 1}H{sup α}, {sup 13}C{sup α} and {sup 13}C′ in the protected tetrapeptides Ac-Gly-Gly-Xxx-Ala-NH{sub 2} (Xxx one of the 20 canonical amino acids). Contrary to expectation the chemical shifts of these nuclei have a nonlinear dependence on pressure in the range from 0.1 to 200 MPa. The polynomial pressure coefficients B{sub 1} and B{sub 2} are dependent on the type of amino acid studied. The coefficients of a given nucleus show significant linear correlations suggesting that the NMR observable pressure effects in the different amino acids have at least partly the same physical cause. In line with this observation the magnitude of the second order coefficients of nuclei being direct neighbors in the chemical structure are also weakly correlated.Graphical Abstract.

  12. Torsion of the central pair microtubules in eukaryotic flagella due to bending-driven lateral buckling

    International Nuclear Information System (INIS)

    Li, C.; Ru, C.Q.; Mioduchowski, A.

    2006-01-01

    Inspired by recent interest in torsion of the central pair microtubules in eukaryotic flagella, a novel thin-walled elastic beam model is suggested to study critical condition under which uniform bending of a flagellum will cause lateral/torsional buckling of the central pair. The model is directed to the central pair itself and the role of all surrounding cross-linkings inside the flagellum is modeled as an equivalent surrounding elastic medium. The model predicts that bending-driven torsion of the central pair does occur when the radius of curvature of the bent flagellum reduces to a moderate critical value typically of tens of microns. In particular, this critical value is almost independent of the flagellum length, and more sensitive to the parameters defining the surrounding elastic medium than the shear modulus of microtubules. The predicted wavelengths of the torsional buckling mode are insensitive to the flagellum length and comparable to some known related experimental data. These results indicate that torsion of the central pair microtubules in flagella is inevitable as a result of bending-driven lateral buckling. This offers an entirely new insight into the ongoing research on the mechanism of the central pair torsion

  13. Application of the Fenske-Hall molecular orbital method to the calculation of 11B NMR chemical shifts. Antipodal substituent effects in deltahedral clusters

    International Nuclear Information System (INIS)

    Fehlner, T.P.; Czech, P.T.; Fenske, R.F.

    1990-01-01

    Utilizing Fenske-Hall wave functions and eigenvalues combined with the Ramsey sum over states (SOS) approximation, it is demonstrated that the sign and magnitude of the paramagnetic contribution to the shielding correlates well with the observed 11 B chemical shifts of a substantial variety of boron- and metal-containing compounds. Analysis of the molecular orbital (MO) contributions in the SOS approximation leads to an explanation of the large downfield shifts associated with metal-rich metallaboranes. A similar analysis demonstrates the importance of selected cluster occupied and unoccupied MO's in explaining both exo-cage substituent effects in which the antipodal boron resonance is shifted upfield and endo-cage substituent effects (interchange of isolobal fragments within the cage framework) in which the antipodal boron resonance is shifted downfield. Exo- and endo-cage substitution perturbs these MO's in an understandable fashion, leading to an internally consistent explanation of the observed chemical shift changes. 36 refs., 8 figs., 4 tabs

  14. Torsion of a nongravid uterus with a large ovarian cyst: usefulness of contrast MR image.

    Science.gov (United States)

    Matsumoto, Hiroki; Ohta, Tsuyoshi; Nakahara, Kenji; Kojimahara, Takanobu; Kurachi, Hirohisa

    2007-01-01

    Torsion of a nongravid uterus is extremely rare. Most cases of uterine torsion occur during pregnancy. Here we report a case of nongravid uterus torsion with a large adnexal mass. A 73-year-old woman presented at the emergency room with acute abdominal pain. A preoperative diagnosis of torsion of an ovarian cyst was made and laparotomy was performed. The left ovary was twisted 360 degrees in a clockwise rotation, and the uterine corpus had also undergone a 360 degrees rotation. Total abdominal hysterectomy and bilateral salpingo-oophorectomy were carried out. Although a preoperative diagnosis of uterine torsion was not possible, it is noteworthy that in the contrast-enhanced magnetic resonance images the uterine cervix was intensely enhanced, while the uterine corpus was not. This is the first report to show the magnetic resonance imaging findings of a twisted uterus. Copyright (c) 2007 S. Karger AG, Basel.

  15. Torsional Performance of Wind Turbine Blades

    DEFF Research Database (Denmark)

    Branner, Kim; Berring, Peter; Berggreen, Christian

    2007-01-01

    The present work investigates how well different finite element modeling techniques can predict bending and torsion behavior of a wind turbine blade. Two shell models are investigated. One model has element offsets and the other has the elements at the mid-thickness surfaces of the model. The las...

  16. Weakly dynamic dark energy via metric-scalar couplings with torsion

    Energy Technology Data Exchange (ETDEWEB)

    Sur, Sourav; Bhatia, Arshdeep Singh, E-mail: sourav.sur@gmail.com, E-mail: arshdeepsb@gmail.com [Department of Physics and Astrophysics, University of Delhi, New Delhi, 110 007 (India)

    2017-07-01

    We study the dynamical aspects of dark energy in the context of a non-minimally coupled scalar field with curvature and torsion. Whereas the scalar field acts as the source of the trace mode of torsion, a suitable constraint on the torsion pseudo-trace provides a mass term for the scalar field in the effective action. In the equivalent scalar-tensor framework, we find explicit cosmological solutions representing dark energy in both Einstein and Jordan frames. We demand the dynamical evolution of the dark energy to be weak enough, so that the present-day values of the cosmological parameters could be estimated keeping them within the confidence limits set for the standard LCDM model from recent observations. For such estimates, we examine the variations of the effective matter density and the dark energy equation of state parameters over different redshift ranges. In spite of being weakly dynamic, the dark energy component differs significantly from the cosmological constant, both in characteristics and features, for e.g. it interacts with the cosmological (dust) fluid in the Einstein frame, and crosses the phantom barrier in the Jordan frame. We also obtain the upper bounds on the torsion mode parameters and the lower bound on the effective Brans-Dicke parameter. The latter turns out to be fairly large, and in agreement with the local gravity constraints, which therefore come in support of our analysis.

  17. Hardening and softening mechanisms of pearlitic steel wire under torsion

    International Nuclear Information System (INIS)

    Zhao, Tian-Zhang; Zhang, Shi-Hong; Zhang, Guang-Liang; Song, Hong-Wu; Cheng, Ming

    2014-01-01

    Highlights: • Mechanical behavior of pearlitic steel wire is studied using torsion. • Work hardening results from refinement lamellar pearlitic structure. • Softening results from recovery, shear bands and lamellar fragmentations. • A microstructure based analytical flow stress model is established. - Abstract: The mechanical behaviors and microstructure evolution of pearlitic steel wires under monotonic shear deformation have been investigated by a torsion test and a number of electron microscopy techniques including scanning electron microscopy (SEM) and transmission electron microscopy (TEM), with an aim to reveal the softening and hardening mechanisms of a randomly oriented pearlitic structure during a monotonic stain path. Significantly different from the remarkable strain hardening in cold wire drawing, the strain hardening rate during torsion drops to zero quickly after a short hardening stage. The microstructure observations indicate that the inter-lamellar spacing (ILS) decreases and the dislocations accumulate with strain, which leads to hardening of the material. Meanwhile, when the strain is larger than 0.154, the enhancement of dynamic recovery, shear bands (SBs) and cementite fragmentations results in the softening and balances the strain hardening. A microstructure based analytical flow stress model with considering the influence of ILS on the mean free path of dislocations and the softening caused by SBs and cementite fragmentations, has been established and the predicted flow shear curve meets well with the measured curve in the torsion test

  18. Scalar-metric and scalar-metric-torsion gravitational theories

    International Nuclear Information System (INIS)

    Aldersley, S.J.

    1977-01-01

    The techniques of dimensional analysis and of the theory of tensorial concomitants are employed to study field equations in gravitational theories which incorporate scalar fields of the Brans-Dicke type. Within the context of scalar-metric gravitational theories, a uniqueness theorem for the geometric (or gravitational) part of the field equations is proven and a Lagrangian is determined which is uniquely specified by dimensional analysis. Within the context of scalar-metric-torsion gravitational theories a uniqueness theorem for field Lagrangians is presented and the corresponding Euler-Lagrange equations are given. Finally, an example of a scalar-metric-torsion theory is presented which is similar in many respects to the Brans-Dicke theory and the Einstein-Cartan theory

  19. Toward laboratory torsional spine magnetic reconnection

    Science.gov (United States)

    Chesny, David L.; Orange, N. Brice; Oluseyi, Hakeem M.; Valletta, David R.

    2017-12-01

    Magnetic reconnection is a fundamental energy conversion mechanism in nature. Major attempts to study this process in controlled settings on Earth have largely been limited to reproducing approximately two-dimensional (2-D) reconnection dynamics. Other experiments describing reconnection near three-dimensional null points are non-driven, and do not induce any of the 3-D modes of spine fan, torsional fan or torsional spine reconnection. In order to study these important 3-D modes observed in astrophysical plasmas (e.g. the solar atmosphere), laboratory set-ups must be designed to induce driven reconnection about an isolated magnetic null point. As such, we consider the limited range of fundamental resistive magnetohydrodynamic (MHD) and kinetic parameters of dynamic laboratory plasmas that are necessary to induce the torsional spine reconnection (TSR) mode characterized by a driven rotational slippage of field lines - a feature that has yet to be achieved in operational laboratory magnetic reconnection experiments. Leveraging existing reconnection models, we show that within a 3$ apparatus, TSR can be achieved in dense plasma regimes ( 24~\\text{m}-3$ ) in magnetic fields of -1~\\text{T}$ . We find that MHD and kinetic parameters predict reconnection in thin current sheets on time scales of . While these plasma regimes may not explicitly replicate the plasma parameters of observed astrophysical phenomena, studying the dynamics of the TSR mode within achievable set-ups signifies an important step in understanding the fundamentals of driven 3-D magnetic reconnection and the self-organization of current sheets. Explicit control of this reconnection mode may have implications for understanding particle acceleration in astrophysical environments, and may even have practical applications to fields such as spacecraft propulsion.

  20. Unusually large chemical potential shift in a degenerate semiconductor: Angle-resolved photoemission study of SnSe and Na-doped SnSe

    Science.gov (United States)

    Maeda, M.; Yamamoto, K.; Mizokawa, T.; Saini, N. L.; Arita, M.; Namatame, H.; Taniguchi, M.; Tan, G.; Zhao, L. D.; Kanatzidis, M. G.

    2018-03-01

    We have studied the electronic structure of SnSe and Na-doped SnSe by means of angle-resolved photoemission spectroscopy. The valence-band top reaches the Fermi level by the Na doping, indicating that Na-doped SnSe can be viewed as a degenerate semiconductor. However, in the Na-doped system, the chemical potential shift with temperature is unexpectedly large and is apparently inconsistent with the degenerate semiconductor picture. The large chemical potential shift and anomalous spectral shape are key ingredients for an understanding of the novel metallic state with the large thermoelectric performance in Na-doped SnSe.

  1. Torsional vibration of crankshaft in an engine propeller nonlinear dynamical system

    Science.gov (United States)

    Zhang, X.; Yu, S. D.

    2009-01-01

    Theoretical and experimental studies on torsional vibration of an aircraft engine-propeller system are presented in this paper. Two system models—a rigid body model and a flexible body model, are developed for predicting torsional vibrations of the crankshaft under different engine powers and propeller pitch settings. In the flexible body model, the distributed torsional flexibility and mass moment of inertia of the crankshaft are considered using the finite element method. The nonlinear autonomous equations of motion for the engine-propeller dynamical system are established using the augmented Lagrange equations, and solved using the Runge-Kutta method after a degrees of freedom reduction scheme is applied. Experiments are carried out on a three-cylinder four-stroke engine. Both theoretical and experimental studies reveal that the crankshaft flexibility has significant influence on the system dynamical behavior.

  2. Torsional vibration of a pipe pile in transversely isotropic saturated soil

    Science.gov (United States)

    Zheng, Changjie; Hua, Jianmin; Ding, Xuanming

    2016-09-01

    This study considers the torsional vibration of a pipe pile in a transversely isotropic saturated soil layer. Based on Biot's poroelastic theory and the constitutive relations of the transversely isotropic medium, the dynamic governing equations of the outer and inner transversely isotropic saturated soil layers are derived. The Laplace transform is used to solve the governing equations of the outer and inner soil layers. The dynamic torsional response of the pipe pile in the frequency domain is derived utilizing 1D elastic theory and the continuous conditions at the interfaces between the pipe pile and the soils. The time domain solution is obtained by Fourier inverse transform. A parametric study is conducted to demonstrate the influence of the anisotropies of the outer and inner soil on the torsional dynamic response of the pipe pile.

  3. [Posttraumatic torsional deformities of the forearm : Methods of measurement and decision guidelines for correction].

    Science.gov (United States)

    Blossey, R D; Krettek, C; Liodakis, E

    2018-03-01

    Forearm fractures are common in all age groups. Even if the adjacent joints are not directly involved, these fractures have an intra-articular character. One of the most common complications of these injuries is a painful limitation of the range of motion and especially of pronation and supination. This is often due to an underdiagnosed torsional deformity; however, in recent years new methods have been developed to make these torsional differences visible and quantifiable through the use of sectional imaging. The principle of measurement corresponds to that of the torsion measurement of the lower limbs. Computed tomography (CT) or magnetic resonance imaging (MRI) scans are created at defined heights. By searching for certain landmarks, torsional angles are measured in relation to a defined reference line. A new alternative is the use of 3D reformation models. The presence of a torsional deformity, especial of the radius, leads to an impairment of the pronation and supination of the forearm. In the presence of torsional deformities, radiological measurements can help to decide if an operation is needed or not. Unlike the lower limbs, there are still no uniform cut-off values as to when a correction is indicated. Decisions must be made together with the patient by taking the clinical and radiological results into account.

  4. Characterization Of Flow Stress Of Different AA6082 Alloys By Means Of Hot Torsion Test

    International Nuclear Information System (INIS)

    Donati, Lorenzo; El Mehtedi, Mohamad

    2011-01-01

    FEM simulations are become the most powerful tools in order to optimize the different aspects of the extrusion process and an accurate flow stress definition of the alloy is a prerequisite for a reliable effectiveness of the simulation. In the paper the determination of flow stress by means of hot torsion test is initially presented and discussed: the several approximations that are usually introduced in flow stress computation are described and computed for an AA6082 alloy in order to evidence the final effect on curves shapes. The procedure for regressing the parameters of the sinhyperbolic flow stress definition is described in detailed and applied to the described results. Then four different alloys, extracted by different casting batches but all namely belonging to the 6082 class, were hot torsion tested in comparable levels of temperature and strain rate up to specimen failure. The results are analyzed and discussed in order to understand if a mean flow stress behavior can be identified for the whole material class at the different tested conditions or if specific testing conditions (chemical composition of the alloy, specimen shape, etc) influence the materials properties to a higher degree.

  5. Differentiation of osteoporotic and neoplastic vertebral fractures by chemical shift {l_brace}in-phase and out-of phase{r_brace} MR imaging

    Energy Technology Data Exchange (ETDEWEB)

    Ragab, Yasser [Radiology Department, Faculty of Medicine, Cairo University (Egypt); Radiology Department, Dr Erfan and Bagedo General Hospital (Saudi Arabia)], E-mail: yragab61@hotmail.com; Emad, Yasser [Rheumatology and Rehabilitation Department, Faculty of Medicine, Cairo University (Egypt); Rheumatology and Rehabilitation Department, Dr Erfan and Bagedo General Hospital (Saudi Arabia)], E-mail: yasseremad68@yahoo.com; Gheita, Tamer [Rheumatology and Rehabilitation Department, Faculty of Medicine, Cairo University (Egypt)], E-mail: gheitamer@yahoo.com; Mansour, Maged [Oncology Department, Faculty of Medicine, Cairo University (Egypt); Oncology Department, Dr Erfan and Bagedo General Hospital (Saudi Arabia)], E-mail: magedmansour@yahoo.com; Abou-Zeid, A. [Public Health Department, Faculty of Medicine, Cairo University, Cairo (Egypt)], E-mail: alaabouzeid@yahoo.com; Ferrari, Serge [Division of Bone Diseases, Department of Rehabilitation and Geriatrics, and WHO, Collaborating Center for Osteoporosis Prevention, Geneva University Hospital (Switzerland)], E-mail: serge.ferrari@medecine.unige.ch; Rasker, Johannes J. [Rheumatologist University of Twente, Enschede (Netherlands)], E-mail: j.j.rasker@utwente.nl

    2009-10-15

    Objective: The objective of this study was to establish the cut-off value of the signal intensity drop on chemical shift magnetic resonance imaging (MRI) with appropriate sensitivity and specificity to differentiate osteoporotic from neoplastic wedging of the spine. Patients and methods: All patients with wedging of vertebral bodies were included consecutively between February 2006 and January 2007. A chemical shift MRI was performed and signal intensity after (in-phase and out-phase) images were obtained. A DXA was performed in all. Results: A total of 40 patients were included, 20 with osteoporotic wedging (group 1) and 20 neoplastic (group 2). They were 21 males and 19 females. Acute vertebral collapse was observed in 15 patients in group 1 and subacute collapse in another 5 patients, while in group 2, 11 patients showed acute collapse and 9 patients (45%) showed subacute vertebral collapse. On the chemical shift MRI a substantial reduction in signal intensity was found in all lesions in both groups. The proportional changes observed in signal intensity of bone marrow lesions on in-phase compared with out-of-phase images showed significant differences in both groups (P < 0.05). At a cut-off value of 35%, the observed sensitivity of out-of-phase images was 95%, specificity was 100%, positive predictive value was 100% and negative predictive value was 95.2%. Conclusion: A chemical shift MRI is useful in order to differentiate patients with vertebral collapse due to underlying osteoporosis or neoplastic process.

  6. Dynamics of the central phenylene ring torsional motion in halogenated phenylene ethynylene oligomers

    Energy Technology Data Exchange (ETDEWEB)

    Pejov, Ljupco [Institute of Chemistry, Department of Physical Chemistry, SS. Cyril and Methodius University, Arhimedova 5, P.O. Box 162, 1000 Skopje(Macedonia, The Former Yugoslav Republic of)], E-mail: ljupcop@iunona.pmf.ukim.edu.mk; La Rosa, Manuela [PST Group- M6, STMicroelectronics, Stradale Primosole 50, 95121 Catania (Italy); Kocarev, Ljupco [Institute for Nonlinear Science, University of California, San Diego 9500 Gilman, Drive, La Jolla, CA 92093-0402 (United States); Macedonian Academy of Sciences and Arts, bul. Krste Misirkov 2, P.O. Box 428, 1000 Skopje (Macedonia, The Former Yugoslav Republic of)

    2007-11-09

    The dynamics of intramolecular torsional motion of central phenylene ring in a series of phenylene ethynylene oligomer derivatives was investigated. On the basis of calculated hindered rotational potentials corresponding to this motion, the torsional energy levels were obtained by solving the torsional Schroedinger equation. Subsequently, the torsional correlation time and transition probability was computed within the Bloembergen-Purcell-Pound (BPP) formalism, considering both the classical and quantum mechanical tunneling contributions to the intramolecular rotation. The results were interpreted in the context of molecular conductivity switching behavior of the considered series of compounds. Also some other parameters relevant to molecular admittance were calculated, such as the HOMO-LUMO energy difference and the spatial extent of the frontier molecular orbitals. Classical electrostatic arguments were applied to understand the physical basis of the conformational stability differences in the studied compounds. It was found that halogenation of the central phenylene ring may be used for fine-tuning of molecular conduction behavior, in the sense of modulating the HOMO-LUMO energy difference, the spatial extent of frontier MOs, as well as the barrier height to torsional motion of the central phenylene ring. The time scale of the temperature induced stochastic conformational switching between the 'on' and 'off' states, along with the corresponding transition probability could be varied by an order of magnitude upon halogenation of the central phenylene ring. The tunneling contributions to the torsional correlation time were found to be of minor importance in this context, and this quantity may be quite correctly estimated with the classical BPP approach.

  7. Dynamics of the central phenylene ring torsional motion in halogenated phenylene ethynylene oligomers

    International Nuclear Information System (INIS)

    Pejov, Ljupco; La Rosa, Manuela; Kocarev, Ljupco

    2007-01-01

    The dynamics of intramolecular torsional motion of central phenylene ring in a series of phenylene ethynylene oligomer derivatives was investigated. On the basis of calculated hindered rotational potentials corresponding to this motion, the torsional energy levels were obtained by solving the torsional Schroedinger equation. Subsequently, the torsional correlation time and transition probability was computed within the Bloembergen-Purcell-Pound (BPP) formalism, considering both the classical and quantum mechanical tunneling contributions to the intramolecular rotation. The results were interpreted in the context of molecular conductivity switching behavior of the considered series of compounds. Also some other parameters relevant to molecular admittance were calculated, such as the HOMO-LUMO energy difference and the spatial extent of the frontier molecular orbitals. Classical electrostatic arguments were applied to understand the physical basis of the conformational stability differences in the studied compounds. It was found that halogenation of the central phenylene ring may be used for fine-tuning of molecular conduction behavior, in the sense of modulating the HOMO-LUMO energy difference, the spatial extent of frontier MOs, as well as the barrier height to torsional motion of the central phenylene ring. The time scale of the temperature induced stochastic conformational switching between the 'on' and 'off' states, along with the corresponding transition probability could be varied by an order of magnitude upon halogenation of the central phenylene ring. The tunneling contributions to the torsional correlation time were found to be of minor importance in this context, and this quantity may be quite correctly estimated with the classical BPP approach

  8. Spacetime thermodynamics in the presence of torsion

    Science.gov (United States)

    Dey, Ramit; Liberati, Stefano; Pranzetti, Daniele

    2017-12-01

    It was shown by Jacobson in 1995 that the Einstein equation can be derived as a local constitutive equation for an equilibrium spacetime thermodynamics. With the aim to understand if such thermodynamical description is an intrinsic property of gravitation, many attempts have been made so far to generalize this treatment to a broader class of gravitational theories. Here we consider the case of the Einstein-Cartan theory as a prototype of theories with nonpropagating torsion. In doing so, we study the properties of Killing horizons in the presence of torsion, establish the notion of local causal horizon in Riemann-Cartan spacetimes, and derive the generalized Raychaudhuri equation for these kinds of geometries. Then, starting with the entropy that can be associated to these local causal horizons, we derive the Einstein-Cartan equation by implementing the Clausius equation. We outline two ways of proceeding with the derivation depending on whether we take torsion as a geometric field or as a matter field. In both cases we need to add internal entropy production terms to the Clausius equation as the shear and twist cannot be taken to be 0 a priori for our setup. This fact implies the necessity of a nonequilibrium thermodynamics treatment for the local causal horizon. Furthermore, it implies that a nonzero twist at the horizon in general contributes to the Hartle-Hawking tidal heating for black holes with possible implications for future observations.

  9. Electrostatically actuated torsional resonant sensors and switches

    KAUST Repository

    Younis, Mohammad I.

    2016-01-01

    Embodiments in accordance of a torsional resonant sensor disclosure is configured to actuate a beam structure using electrostatic actuation with an AC harmonic load (e.g., AC and DC voltage sources) that is activated upon detecting a particular

  10. Exploring structural variability in X-ray crystallographic models using protein local optimization by torsion-angle sampling

    International Nuclear Information System (INIS)

    Knight, Jennifer L.; Zhou, Zhiyong; Gallicchio, Emilio; Himmel, Daniel M.; Friesner, Richard A.; Arnold, Eddy; Levy, Ronald M.

    2008-01-01

    Torsion-angle sampling, as implemented in the Protein Local Optimization Program (PLOP), is used to generate multiple structurally variable single-conformer models which are in good agreement with X-ray data. An ensemble-refinement approach to differentiate between positional uncertainty and conformational heterogeneity is proposed. Modeling structural variability is critical for understanding protein function and for modeling reliable targets for in silico docking experiments. Because of the time-intensive nature of manual X-ray crystallographic refinement, automated refinement methods that thoroughly explore conformational space are essential for the systematic construction of structurally variable models. Using five proteins spanning resolutions of 1.0–2.8 Å, it is demonstrated how torsion-angle sampling of backbone and side-chain libraries with filtering against both the chemical energy, using a modern effective potential, and the electron density, coupled with minimization of a reciprocal-space X-ray target function, can generate multiple structurally variable models which fit the X-ray data well. Torsion-angle sampling as implemented in the Protein Local Optimization Program (PLOP) has been used in this work. Models with the lowest R free values are obtained when electrostatic and implicit solvation terms are included in the effective potential. HIV-1 protease, calmodulin and SUMO-conjugating enzyme illustrate how variability in the ensemble of structures captures structural variability that is observed across multiple crystal structures and is linked to functional flexibility at hinge regions and binding interfaces. An ensemble-refinement procedure is proposed to differentiate between variability that is a consequence of physical conformational heterogeneity and that which reflects uncertainty in the atomic coordinates

  11. Molecular dynamics simulation on the elastoplastic properties of copper nanowire under torsion

    Science.gov (United States)

    Yang, Yong; Li, Ying; Yang, Zailin; Zhang, Guowei; Wang, Xizhi; Liu, Jin

    2018-02-01

    Influences of different factors on the torsion properties of single crystal copper nanowire are studied by molecular dynamics method. The length, torsional rate, and temperature of the nanowire are discussed at the elastic-plastic critical point. According to the average potential energy curve and shear stress curve, the elastic-plastic critical angle is determined. Also, the dislocation at elastoplastic critical points is analyzed. The simulation results show that the single crystal copper nanowire can be strengthened by lengthening the model, decreasing the torsional rate, and lowering the temperature. Moreover, atoms move violently and dislocation is more likely to occur with a higher temperature. This work mainly describes the mechanical behavior of the model under different states.

  12. All-solid-state carbon nanotube torsional and tensile artificial muscles.

    Science.gov (United States)

    Lee, Jae Ah; Kim, Youn Tae; Spinks, Geoffrey M; Suh, Dongseok; Lepró, Xavier; Lima, Mácio D; Baughman, Ray H; Kim, Seon Jeong

    2014-05-14

    We report electrochemically powered, all-solid-state torsional and tensile artificial yarn muscles using a spinnable carbon nanotube (CNT) sheet that provides attractive performance. Large torsional muscle stroke (53°/mm) with minor hysteresis loop was obtained for a low applied voltage (5 V) without the use of a relatively complex three-electrode electromechanical setup, liquid electrolyte, or packaging. Useful tensile muscle strokes were obtained (1.3% at 2.5 V and 0.52% at 1 V) when lifting loads that are ∼25 times heavier than can be lifted by the same diameter human skeletal muscle. Also, the tensile actuator maintained its contraction following charging and subsequent disconnection from the power supply because of its own supercapacitor property at the same time. Possible eventual applications for the individual tensile and torsional muscles are in micromechanical devices, such as for controlling valves and stirring liquids in microfluidic circuits, and in medical catheters.

  13. Review of gastric torsion in eight guinea pigs (Cavia porcellus).

    Science.gov (United States)

    Nógrádi, Anna Linda; Cope, Iain; Balogh, Márton; Gál, János

    2017-12-01

    The authors present eight cases of gastric dilatation and volvulus (GDV) in guinea pigs from the Department and Clinic of Exotic Animal and Wildlife Medicine, University of Veterinary Medicine, Budapest, Hungary between 2012 and 2016. Seven animals were operated on and two survived. Gastric torsion has been noted in many mammalian species. Gastric volvulus has a high morbidity and high mortality rate with a guarded to poor prognosis in all of these species. How GDV develops is still not widely understood. Postmortem examinations, in both our cases and previously reported cases, have failed to reveal the exact causes of the gastric torsions. The aetiology of gastric torsion in guinea pigs is probably multifactorial. Feeding fewer meals per day, eating rapidly, decreased food particle size, exercise, stress after a meal, competition, age, and an aggressive or fearful temperament, are all likely and potential risk factors for GDV development in a similar fashion to dogs. Sex, breeding, dental diseases, anatomical abnormalities, pain and pregnancy may also be contributing factors.

  14. Fiber-Optic Sensors for Measurements of Torsion, Twist and Rotation: A Review †

    Science.gov (United States)

    Budinski, Vedran; Donlagic, Denis

    2017-01-01

    Optical measurement of mechanical parameters is gaining significant commercial interest in different industry sectors. Torsion, twist and rotation are among the very frequently measured mechanical parameters. Recently, twist/torsion/rotation sensors have become a topic of intense fiber-optic sensor research. Various sensing concepts have been reported. Many of those have different properties and performances, and many of them still need to be proven in out-of-the laboratory use. This paper provides an overview of basic approaches and a review of current state-of-the-art in fiber optic sensors for measurements of torsion, twist and/or rotation. PMID:28241510

  15. Torsion pendulum for the performance test of the inertial sensor for ASTROD-I

    International Nuclear Information System (INIS)

    Zhou, Z B; Gao, S W; Luo, J

    2005-01-01

    A torsion pendulum facility for a ground-based performance test of the inertial sensor for ASTROD-1 has been constructed. The twist motion of the test mass is monitored and servo-controlled. The sensitivity of the electrostatic servo-controlled actuator is calibrated based on the elastic torque of the torsion fibre, and the torque resolution of the servo-controlled torsion pendulum comes to 2 x 10 -11 N m Hz -1/2 from 1 mHz to 0.1 Hz, which is likely limited by the seismic noise, electronic noise and the cross coupling between the translation and twist modes

  16. Determination of hydration numbers of electrolytes from temperature dependence of PMR chemical shifts

    International Nuclear Information System (INIS)

    Subramanian, N.

    1979-01-01

    The method proposed by Malinowski et al. for the determination of effective hydration numbers (h) of electrolytes leads to a consistent incrrease in the observed values of 'h' with increase in solution concentration. An attempt is made to rationalize the experimental results by cosidering the simultaneous effects of temperature and concentration on the proton chemical shift. It is suggested that Malinowski's technique might yeld 'h' values very close to the true value for those ions for which there is a fortuitous cancellation of structure-making and structure-breaking properties. (Author) [pt

  17. Proposal for quantum many-body simulation and torsional matter-wave interferometry with a levitated nanodiamond

    Science.gov (United States)

    Ma, Yue; Hoang, Thai M.; Gong, Ming; Li, Tongcang; Yin, Zhang-qi

    2017-08-01

    Hybrid spin-mechanical systems have great potential in sensing, macroscopic quantum mechanics, and quantum information science. In order to induce strong coupling between an electron spin and the center-of-mass motion of a mechanical oscillator, a large magnetic gradient usually is required, which is difficult to achieve. Here we show that strong coupling between the electron spin of a nitrogen-vacancy (NV) center and the torsional vibration of an optically levitated nanodiamond can be achieved in a uniform magnetic field. Thanks to the uniform magnetic field, multiple spins can strongly couple to the torsional vibration at the same time. We propose utilizing this coupling mechanism to realize the Lipkin-Meshkov-Glick (LMG) model by an ensemble of NV centers in a levitated nanodiamond. The quantum phase transition in the LMG model and finite number effects can be observed with this system. We also propose generating torsional superposition states and realizing torsional matter-wave interferometry with spin-torsional coupling.

  18. A 2-DOF microstructure-dependent model for the coupled torsion/bending instability of rotational nanoscanner

    Science.gov (United States)

    Keivani, M.; Abadian, N.; Koochi, A.; Mokhtari, J.; Abadyan, M.

    2016-10-01

    It has been well established that the physical performance of nanodevices might be affected by the microstructure. Herein, a two-degree-of-freedom model base on the modified couple stress theory is developed to incorporate the impact of microstructure in the torsion/bending coupled instability of rotational nanoscanner. Effect of microstructure dependency on the instability parameters is determined as a function of the microstructure parameter, bending/torsion coupling ratio, van der Waals force parameter and geometrical dimensions. It is found that the bending/torsion coupling substantially affects the stable behavior of the scanners especially those with long rotational beam elements. Impact of microstructure on instability voltage of the nanoscanner depends on coupling ratio and the conquering bending mode over torsion mode. This effect is more highlighted for higher values of coupling ratio. Depending on the geometry and material characteristics, the presented model is able to simulate both hardening behavior (due to microstructure) and softening behavior (due to torsion/bending coupling) of the nanoscanners.

  19. Torsion zero-cycles and the Abel-Jacobi map over the real numbers

    NARCIS (Netherlands)

    Hamel, J. van

    1999-01-01

    This is a study of the torsion in the Chow group of zero-cycles on a variety over the real numbers. The first section recalls important results from the literature. The rest of the paper is devoted to the study of the Abel–Jacobi map a: A0XAlbXR restricted to torsion subgroups. Using Roitman’s

  20. Theory of pure rotational transitions in doubly degenerate torsional states of ethane

    Science.gov (United States)

    Rosenberg, A.; Susskind, J.

    1979-01-01

    It is shown that pure rotational transitions in doubly degenerate torsional states of C2H6 (with selection rules Delta K = 0, plus or minus 1) are made allowed by Coriolis interaction between torsion and dipole-allowed vibrations. Expressions are presented for integrated intensities from which strengths of lines in the millimeter region can be calculated.

  1. A STUDY ON TIBIAL TORSION IN ADULT DRY TIBIA OF EAST AND SOUTH INDIAN POPULATION

    Directory of Open Access Journals (Sweden)

    Jami Sagar Prusti

    2017-05-01

    Full Text Available BACKGROUND Rotational deformities of the lower limbs are very common. There is increasing evidence that abnormal torsion in the tibia is associated with severe knee and ankle arthritis. Primary knee osteoarthritis is a leading cause of disability in older persons. Varus or valgus alignment increases the risk of osteoarthritis. Coexistence of tibial torsional deformity may increase the risk further. Variability in the tibial torsion has been reported and is due to the torsional forces applied on tibia during development. The aim of the study is to estimate the angle of tibial torsion on both sides and both sexes. The present study was an attempt to provide baseline data of tibial torsion in the East and South Indian population. MATERIALS AND METHODS The study was conducted mechanically on 100 dry adult unpaired human tibia, i.e. 50 male and 50 female bones. The measurements were recorded and statistically analysed using Student’s unpaired t-test using GraphPad Prism 5.0 (free trial version. RESULTS Out of the 100 tibia undertaken, mean value of tibial torsion angle obtained is 25.8°. In males, it is 23.68° and in females it is about 27.86°. Statistical analysis revealed significant greater average angle of tibial torsion in female bones. The angle of the right-sided bones was more and this was statistically significant. CONCLUSION The gender variation for the angle could be the result of the difference in lifestyle in day-to-day activities. The knowledge of the angle in a population could be helpful in understanding the incidence of pathogenesis related to gait and knee osteoarthritis and in view of reconstructive surgeries in orthopaedic practice.

  2. Sporadic adult onset primary torsion dystonia is a genetic disorder by the temporal discrimination test.

    LENUS (Irish Health Repository)

    Kimmich, Okka

    2012-02-01

    Adult-onset primary torsion dystonia is an autosomal dominant disorder with markedly reduced penetrance; patients with sporadic adult-onset primary torsion dystonia are much more prevalent than familial. The temporal discrimination threshold is the shortest time interval at which two stimuli are detected to be asynchronous and has been shown to be abnormal in adult-onset primary torsion dystonia. The aim was to determine the frequency of abnormal temporal discrimination thresholds in patients with sporadic adult-onset primary torsion dystonia and their first-degree relatives. We hypothesized that abnormal temporal discrimination thresholds in first relatives would be compatible with an autosomal dominant endophenotype. Temporal discrimination thresholds were examined in 61 control subjects (39 subjects <50 years of age; 22 subjects >50 years of age), 32 patients with sporadic adult-onset primary torsion dystonia (cervical dystonia n = 30, spasmodic dysphonia n = 1 and Meige\\'s syndrome n = 1) and 73 unaffected first-degree relatives (36 siblings, 36 offspring and one parent) using visual and tactile stimuli. Z-scores were calculated for all subjects; a Z > 2.5 was considered abnormal. Abnormal temporal discrimination thresholds were found in 1\\/61 (2%) control subjects, 27\\/32 (84%) patients with adult-onset primary torsion dystonia and 32\\/73 (44%) unaffected relatives [siblings (20\\/36; 56%), offspring (11\\/36; 31%) and one parent]. When two or more relatives were tested in any one family, 22 of 24 families had at least one first-degree relative with an abnormal temporal discrimination threshold. The frequency of abnormal temporal discrimination thresholds in first-degree relatives of patients with sporadic adult-onset primary torsion dystonia is compatible with an autosomal dominant disorder and supports the hypothesis that apparently sporadic adult-onset primary torsion dystonia is genetic in origin.

  3. Sporadic adult onset primary torsion dystonia is a genetic disorder by the temporal discrimination test.

    Science.gov (United States)

    Kimmich, Okka; Bradley, David; Whelan, Robert; Mulrooney, Nicola; Reilly, Richard B; Hutchinson, Siobhan; O'Riordan, Sean; Hutchinson, Michael

    2011-09-01

    Adult-onset primary torsion dystonia is an autosomal dominant disorder with markedly reduced penetrance; patients with sporadic adult-onset primary torsion dystonia are much more prevalent than familial. The temporal discrimination threshold is the shortest time interval at which two stimuli are detected to be asynchronous and has been shown to be abnormal in adult-onset primary torsion dystonia. The aim was to determine the frequency of abnormal temporal discrimination thresholds in patients with sporadic adult-onset primary torsion dystonia and their first-degree relatives. We hypothesized that abnormal temporal discrimination thresholds in first relatives would be compatible with an autosomal dominant endophenotype. Temporal discrimination thresholds were examined in 61 control subjects (39 subjects 50 years of age), 32 patients with sporadic adult-onset primary torsion dystonia (cervical dystonia n = 30, spasmodic dysphonia n = 1 and Meige's syndrome n = 1) and 73 unaffected first-degree relatives (36 siblings, 36 offspring and one parent) using visual and tactile stimuli. Z-scores were calculated for all subjects; a Z > 2.5 was considered abnormal. Abnormal temporal discrimination thresholds were found in 1/61 (2%) control subjects, 27/32 (84%) patients with adult-onset primary torsion dystonia and 32/73 (44%) unaffected relatives [siblings (20/36; 56%), offspring (11/36; 31%) and one parent]. When two or more relatives were tested in any one family, 22 of 24 families had at least one first-degree relative with an abnormal temporal discrimination threshold. The frequency of abnormal temporal discrimination thresholds in first-degree relatives of patients with sporadic adult-onset primary torsion dystonia is compatible with an autosomal dominant disorder and supports the hypothesis that apparently sporadic adult-onset primary torsion dystonia is genetic in origin.

  4. Exact interior solutions for static spheres in the Einstein-Cartan theory with two sources of torsion

    CERN Document Server

    Gallakhmetov, A M

    2002-01-01

    In the framework of the problem of existence of exact interior solutions for static spherically symmetric configurations in the Einstein-Cartan theory (ECT), the distributions of perfect fluid and non-minimally coupled scalar field are considered. The exact solutions in the one-torsion ECT and two-torsion one are obtained. Some consequences of two sources of torsion are discussed.

  5. Aberrant femoral torsion presenting with frog-leg squatting mimicking gluteal muscle contracture.

    Science.gov (United States)

    Chiang, Chia-Ling; Tsai, Meng-Yuan; Chang, Wei-Ning; Chen, Clement Kuen-Huang

    2012-04-01

    Patients with frog-leg squatting have restricted internal rotation and adduction of the affected hips during sitting or squatting. In the surgical literature, the cause generally has been presumed to arise from and be pathognomonic for gluteal muscle contracture. However, we have encountered patients with frog-leg squatting but without gluteal muscle contracture. We therefore raised the following questions: What are the imaging features of patients with frog-leg squatting? Do conditions other than gluteal muscle contracture manifest frog-leg squatting? We retrospectively reviewed the MR images of 67 patients presenting with frog-leg squatting from April 1998 to July 2010. There were four females and 63 males; their mean age was 22.2 years (range, 4-50 years). During MRI readout, we observed aberrant axes of some femoral necks and obtained additional CT to measure femoral torsion angles in 59 of the 67 patients. MR images of 27 (40%) patients had signs of gluteal muscle contracture. Twenty-two (33%) patients (40 femora) had aberrant femoral torsion, including diminished anteversion (range, 6°-0°; average, 3.9°) in 11 femora of eight patients and femoral retroversion (range, muscle contracture or aberrant femoral torsion. The observation of aberrant femoral torsion was not anticipated before imaging studies. In addition to gluteal muscle contracture, aberrant femoral torsion can be a cause of frog-leg squatting. Level II, diagnostic study. See the guidelines for Authors for a complete description of levels of evidence.

  6. Torsional strength of computer-aided design/computer-aided manufacturing-fabricated esthetic orthodontic brackets.

    Science.gov (United States)

    Alrejaye, Najla; Pober, Richard; Giordano Ii, Russell

    2017-01-01

    To fabricate orthodontic brackets from esthetic materials and determine their fracture resistance during archwire torsion. Computer-aided design/computer-aided manufacturing technology (Cerec inLab, Sirona) was used to mill brackets with a 0.018 × 0.025-inch slot. Materials used were Paradigm MZ100 and Lava Ultimate resin composite (3M ESPE), Mark II feldspathic porcelain (Vita Zahnfabrik), and In-Ceram YZ zirconia (Vita Zahnfabrik). Ten brackets of each material were subjected to torque by a 0.018 × 0.025-inch stainless steel archwire (G&H) using a specially designed apparatus. The average moments and degrees of torsion necessary to fracture the brackets were determined and compared with those of commercially available alumina brackets, Mystique MB (Dentsply GAC). The YZ brackets were statistically significantly stronger than any other tested material in their resistance to torsion (P brackets. Resistance of MZ100 and Lava Ultimate composite resin brackets to archwire torsion was comparable to commercially available alumina ceramic brackets.

  7. Nonmetricity and torsion: Facts and fancies in gauge approaches to gravity

    International Nuclear Information System (INIS)

    Baekler, P.; Hehl, F.W.; Mielke, E.W.

    1986-04-01

    In general relativity, the Riemannian connection of spacetime is symmetric and metric-compatible. If we relax at first the symmetry, we arrive at a Riemann-Cartan spacetime U 4 with torsion. If we relax, additionally, the metric-compatibility, then we are led to a metric-affine spacetime (L 4 ,g) with nonmetricity and torsion. In Part 1 we turn to the (L 4 ,g) spacetime and review an appropriate framework for corresponding gravitational model theories. They can be understood as gauge approaches to the 4-dimensional affine group GL(4,R)xR 4 . They embody, in addition to the ordinary ''weak'' gravitational field, a ''strong'' piece, which is mediated by the connection and coupled to the hypermomentum current. In Part 2, by putting the nonmetricity to zero, we turn to the subcase of the Poincare gauge theory. We show in some detail, how this dynamic torsion theory can look effectively Einsteinian from a macroscopic point of view. This applies also to the Einstein-Cartan theory, which is a special case of the Poincare gauge theory for ''frozen'' torsion. In Part 3 we present new exact solutions of the Poincare gauge theory with mass, electric charge, and NUT-parameter. The properties of the new solutions are discussed. (author)

  8. Design of a nonlinear torsional vibration absorber

    Science.gov (United States)

    Tahir, Ammaar Bin

    Tuned mass dampers (TMD) utilizing linear spring mechanisms to mitigate destructive vibrations are commonly used in practice. A TMD is usually tuned for a specific resonant frequency or an operating frequency of a system. Recently, nonlinear vibration absorbers attracted attention of researchers due to some potential advantages they possess over the TMDs. The nonlinear vibration absorber, or the nonlinear energy sink (NES), has an advantage of being effective over a broad range of excitation frequencies, which makes it more suitable for systems with several resonant frequencies, or for a system with varying excitation frequency. Vibration dissipation mechanism in an NES is passive and ensures that there is no energy backflow to the primary system. In this study, an experimental setup of a rotational system has been designed for validation of the concept of nonlinear torsional vibration absorber with geometrically induced cubic stiffness nonlinearity. Dimensions of the primary system have been optimized so as to get the first natural frequency of the system to be fairly low. This was done in order to excite the dynamic system for torsional vibration response by the available motor. Experiments have been performed to obtain the modal parameters of the system. Based on the obtained modal parameters, the design optimization of the nonlinear torsional vibration absorber was carried out using an equivalent 2-DOF modal model. The optimality criterion was chosen to be maximization of energy dissipation in the nonlinear absorber attached to the equivalent 2-DOF system. The optimized design parameters of the nonlinear absorber were tested on the original 5-DOF system numerically. A comparison was made between the performance of linear and nonlinear absorbers using the numerical models. The comparison showed the superiority of the nonlinear absorber over its linear counterpart for the given set of primary system parameters as the vibration energy dissipation in the former is

  9. A torsional artificial muscle from twisted nitinol microwire

    Science.gov (United States)

    Mirvakili, Seyed M.; Hunter, Ian W.

    2017-04-01

    Nitinol microwires of 25 μm in diameter can have tensile actuation of up to 4.5% in less than 100 ms. A work density of up to 480 MPa can be achieved from these microwires. In the present work, we are showing that by twisting the microwires in form of closed-loop two-ply yarn we can create a torsional actuator. We achieved a revisable torsional stroke of 46°/mm with peak rotational speed of up to 10,000 rpm. We measured a gravimetric torque of up to 28.5 N•m/kg which is higher than the 3 - 6 N•m/kg for direct-drive commercial electric motors. These remarkable performance results are comparable to those of guest-infiltrated carbon nanotube twisted yarns.

  10. Torsionally mediated spin-rotation hyperfine splittings at moderate to high J values in methanol

    Science.gov (United States)

    Belov, S. P.; Golubiatnikov, G. Yu.; Lapinov, A. V.; Ilyushin, V. V.; Alekseev, E. A.; Mescheryakov, A. A.; Hougen, J. T.; Xu, Li-Hong

    2016-07-01

    This paper presents an explanation based on torsionally mediated proton-spin-overall-rotation interaction for the observation of doublet hyperfine splittings in some Lamb-dip sub-millimeter-wave transitions between ground-state torsion-rotation states of E symmetry in methanol. These unexpected doublet splittings, some as large as 70 kHz, were observed for rotational quantum numbers in the range of J = 13 to 34, and K = - 2 to +3. Because they increase nearly linearly with J for a given branch, we confined our search for an explanation to hyperfine operators containing one nuclear-spin angular momentum factor I and one overall-rotation angular momentum factor J (i.e., to spin-rotation operators) and ignored both spin-spin and spin-torsion operators, since they contain no rotational angular momentum operator. Furthermore, since traditional spin-rotation operators did not seem capable of explaining the observed splittings, we constructed totally symmetric "torsionally mediated spin-rotation operators" by multiplying the E-species spin-rotation operator by an E-species torsional-coordinate factor of the form e±niα. The resulting operator is capable of connecting the two components of a degenerate torsion-rotation E state. This has the effect of turning the hyperfine splitting pattern upside down for some nuclear-spin states, which leads to bottom-to-top and top-to-bottom hyperfine selection rules for some transitions, and thus to an explanation for the unexpectedly large observed hyperfine splittings. The constructed operator cannot contribute to hyperfine splittings in the A-species manifold because its matrix elements within the set of torsion-rotation A1 and A2 states are all zero. The theory developed here fits the observed large doublet splittings to a root-mean-square residual of less than 1 kHz and predicts unresolvable splittings for a number of transitions in which no doublet splitting was detected.

  11. Determining optimal torsional ultrasound power for cataract surgery with automatic longitudinal pulses at maximum vacuum ex vivo.

    Science.gov (United States)

    Ronquillo, Cecinio C; Zaugg, Brian; Stagg, Brian; Kirk, Kevin R; Gupta, Isha; Barlow, William R; Pettey, Jeff H; Olson, Randall J

    2014-12-01

    To determine the optimal longitudinal power settings for Infiniti OZil Intelligent Phaco (IP) at varying torsional amplitude settings; and to test the hypothesis that increasing longitudinal power is more important at lower torsional amplitudes to achieve efficient phacoemulsification. Laboratory investigation. setting: John A. Moran Eye Center, University of Utah, Salt Lake City, Utah. procedure: Individual porcine nuclei were fixed in formalin, then cut into 2.0 mm cubes. Lens cube phacoemulsification was done using OZil IP at 60%, 80%, and 100% torsional amplitude with 0%, 10%, 20%, 30%, 50%, 75%, or 100% longitudinal power. All experiments were done using a 20 gauge 0.9 mm bent reverse bevel phaco tip at constant vacuum (550 mm Hg), aspiration rate (40 mL/min), and bottle height (50 cm). main outcome measure: Complete lens particle phacoemulsification (efficiency). Linear regression analysis showed a significant increase in efficiency with increasing longitudinal power at 60% torsional amplitude (R(2) = 0.7269, P = .01) and 80% torsional amplitude (R(2) = 0.6995, P = .02) but not at 100% amplitude (R(2) = 0.3053, P = .2). Baseline comparison of 60% or 80% vs 100% torsional amplitude without longitudinal power showed increased efficiency at 100% (P = .0004). Increasing longitudinal power to 20% abolished the efficiency difference between 80% vs 100% amplitudes. In contrast, 75% longitudinal power abolished the efficiency difference between 60% vs 100% torsional amplitudes. Results suggest that longitudinal power becomes more critical at increasing phacoemulsification efficiencies at torsional amplitudes less than 100%. Increasing longitudinal power does not further increase efficiency at maximal torsional amplitudes. Copyright © 2014 Elsevier Inc. All rights reserved.

  12. Torsional vibration signal analysis as a diagnostic tool for planetary gear fault detection

    Science.gov (United States)

    Xue, Song; Howard, Ian

    2018-02-01

    This paper aims to investigate the effectiveness of using the torsional vibration signal as a diagnostic tool for planetary gearbox faults detection. The traditional approach for condition monitoring of the planetary gear uses a stationary transducer mounted on the ring gear casing to measure all the vibration data when the planet gears pass by with the rotation of the carrier arm. However, the time variant vibration transfer paths between the stationary transducer and the rotating planet gear modulate the resultant vibration spectra and make it complex. Torsional vibration signals are theoretically free from this modulation effect and therefore, it is expected to be much easier and more effective to diagnose planetary gear faults using the fault diagnostic information extracted from the torsional vibration. In this paper, a 20 degree of freedom planetary gear lumped-parameter model was developed to obtain the gear dynamic response. In the model, the gear mesh stiffness variations are the main internal vibration generation mechanism and the finite element models were developed for calculation of the sun-planet and ring-planet gear mesh stiffnesses. Gear faults on different components were created in the finite element models to calculate the resultant gear mesh stiffnesses, which were incorporated into the planetary gear model later on to obtain the faulted vibration signal. Some advanced signal processing techniques were utilized to analyses the fault diagnostic results from the torsional vibration. It was found that the planetary gear torsional vibration not only successfully detected the gear fault, but also had the potential to indicate the location of the gear fault. As a result, the planetary gear torsional vibration can be considered an effective alternative approach for planetary gear condition monitoring.

  13. On the energy-momentum tensor in non-linear σ-models with torsion

    International Nuclear Information System (INIS)

    Dorn, H.; Otto, H.J.

    1987-10-01

    We study the renormalization properties of the energy-momentum tensor in a σ-model with torsion. Our normal product version contains besides the classical expression and the trace anomaly an off diagonal term proportional to the squared torsion. Specialized to a group manifold this term is crucial to reproduce the correct perturbative expansion of the energy-momentum tensor in Sugawara form. (orig.)

  14. Torsions of 3-dimensional manifolds

    CERN Document Server

    Wurzbacher, T

    2002-01-01

    From the reviews: "This is an excellent exposition about abelian Reidemeister torsions for three-manifolds." ―Zentralblatt Math "This monograph contains a wealth of information many topologists will find very handy. …Many of the new points of view pioneered by Turaev are gradually becoming mainstream and are spreading beyond the pure topology world. This monograph is a timely and very useful addition to the scientific literature." ―Mathematical Reviews

  15. Influence of Torsion Effect on the Mechanical Characteristics of Reinforced Concrete Column

    Science.gov (United States)

    Wang, Debin; Fan, Guoxi

    2017-11-01

    The purpose of this paper is to study the effect of torsional effect and loading rate on the flexural capacity of RC members. Based on the fiber model of finite element software ABAQUS, a model has been established with the consideration of the strain rate sensitivity of steel and concrete. The model is used to reflect the influence of the rotational component of ground motion by applying the initial angular displacement. The mechanical properties of RC columns under monotonic loads are simulated. The simulation results show that there has been a decrease in the carrying capacity and initial stiffness of RC columns for high initial torsion angle. With the increase of initial torsion angle, the influence of loading rate on RC columns gradually increases.

  16. Torsional Oscillations of the Earths's Core

    Science.gov (United States)

    Hide, Raymond; Boggs, Dale H.; Dickey, Jean O.

    1997-01-01

    Torsional oscillations of the Earth's liquid metallic outer core are investigated by diving the core into twenty imaginary e1qui-volume annuli coaxial with the axis of ratation of the Earth and determining temproal fluctuations in the axial component of angular memonetum of each annulus under the assumption of iso-rotation on cylindrical surfaces.

  17. Torsion of cracked nanorods using a nonlocal elasticity model

    International Nuclear Information System (INIS)

    Loya, J A; Aranda-Ruiz, J; Fernández-Sáez, J

    2014-01-01

    This paper presents a nonlocal cracked-rod model from which we have analysed the torsional vibrations of a carbon nanotube with a circumferential crack. Several types of boundary conditions, including the consideration of a buckyball at the end of the nanotube, have been studied. The nonlocal Eringen elasticity theory is used to formulate the problem. The cracked rod is modelled by dividing the cracked element into two segments connected by a torsional linear spring whose stiffness is related to the crack severity. The effect of the nonlocal small-scale parameter, crack severity, cracked section position, different boundary conditions and attached mass are examined in this work. (paper)

  18. Stress analysis and torsional buckling analysis of U-shaped bellows

    International Nuclear Information System (INIS)

    Watanabe, Osamu; Ohtsubo, Hideomi.

    1986-01-01

    This paper presents analysis of elastic stress and torsional buckling of U-shaped bellows using ring elements. The expansion joint is considered to be composed of the two toroidal sections and inner-connecting annular plates. The general thin shell theory is employed to derive strain-displacement relations of shells and plates, valid for any loadings. Numerical examples under internal pressure or axial loading are described and compared with the results of existing appropriate analysis. The fundamental aspects of torsional buckling, which have not been studied previously, will also be investigated. (author)

  19. The Reidemeister torsion of 3-manifolds

    CERN Document Server

    Nicolaescu, Liviu I

    2003-01-01

    This is a state-of-the-art introduction to the work of Franz Reidemeister, Meng Taubes, Turaev, and the author on the concept of torsion and its generalizations. Torsion is the oldest topological (but not with respect to homotopy) invariant that in its almost eight decades of existence has been at the center of many important and surprising discoveries. During the past decade, in the work of Vladimir Turaev, new points of view have emerged, which turned out to be the "right ones" as far as gauge theory is concerned. The book features mostly the new aspects of this venerable concept. The theoretical foundations of this subject are presented in a style accessible to those, who wish to learn and understand the main ideas of the theory. Particular emphasis is upon the many and rather diverse concrete examples and techniques which capture the subleties of the theory better than any abstract general result. Many of these examples and techniques never appeared in print before, and their choice is often justified by ...

  20. Chemical constituents of Ottonia corcovadensis Miq. from Amazon forest: 1H and 13C chemical shift assignments

    International Nuclear Information System (INIS)

    Facundo, Valdir A.; Morais, Selene M.; Braz Filho, Raimundo

    2004-01-01

    In an ethanolic extract of leaves of Ottonia corcovadensis (Piperaceae) were identified sixteen terpenoids of essential oil and the three flavonoids 3',4',5,5',7-penta methoxyflavone (1), 3',4',5,7-tetra methoxyflavone (2) and 5-hydroxy-3',4',5',7-tetra methoxyflavone (3) and cafeic acid (4). Two amides (5 and 6) were isolated from an ethanolic extract of the roots. The structures were established by spectral analysis, meanly NMR (1D and 2D) and mass spectra. Extensive NMR analysis was also used to complete 1 H and 13 C chemical shift assignments of the flavonoids and amides. The components of the essential oil were identified by computer library search, retention indices and visual interpretation of mass spectra. (author)

  1. Results from Investigations of Torsional Vibration in Turbine Set Shaft Systems

    Science.gov (United States)

    Taradai, D. V.; Deomidova, Yu. A.; Zile, A. Z.; Tomashevskii, S. B.

    2018-01-01

    The article generalizes the results obtained from investigations of torsional vibration in the shaft system of the T-175/210-12.8 turbine set installed at the Omsk CHPP-5 combined heat and power plant. Three different experimental methods were used to determine the lowest natural frequencies of torsional vibration excited in the shaft system when the barring gear is switched into operation, when the generator is synchronized with the grid, and in response to unsteady disturbances caused by the grid and by the turbine control and steam admission system. It is pointed out that the experimental values of the lowest natural frequencies (to the fourth one inclusively) determined using three different methods were found to be almost completely identical with one another, even though the shaft system was stopped in the experiments carried out according to one method and the shaft system rotated at the nominal speed in those carried out according to two other methods. The need to further develop the experimental methods for determining the highest natural frequencies is substantiated. The values of decrements for the first, third, and fourth natural torsional vibration modes are obtained. A conclusion is drawn from a comparison between the calculated and experimental data on the shaft system's static twisting about the need to improve the mathematical models for calculating torsional vibration. The measurement procedure is described, and the specific features pertinent to the way in which torsional vibration manifests itself as a function of time and turbine set operating mode under the conditions of its long-term operation are considered. The fundamental measurement errors are analyzed, and their influence on the validity of measured parameters is evaluated. With an insignificant level of free and forced torsional vibrations set up under the normal conditions of turbine set and grid operation, it becomes possible to exclude this phenomenon from the list of main factors

  2. Thalassiosira spp. community composition shifts in response to chemical and physical forcing in the northeast Pacific Ocean.

    Directory of Open Access Journals (Sweden)

    Phoebe Dreux Chappell

    2013-09-01

    Full Text Available Diatoms are genetically diverse unicellular photosynthetic eukaryotes that are key primary producers in the ocean. Many of the over 100 extant diatom species in the cosmopolitan genus Thalassiosira are difficult to distinguish in mixed populations using light microscopy. Here we examine shifts in Thalassiosira spp. composition along a coastal to open ocean transect that encountered a three-month-old Haida eddy in the northeast Pacific Ocean. To quantify shifts in Thalassiosira species composition, we developed a targeted automated ribosomal intergenic spacer analysis (ARISA method to identify Thalassiosira spp. in environmental samples. As many specific fragment lengths are indicative of individual Thalassiosira spp., the ARISA method is a useful screening tool to identify changes in the relative abundance and distribution of specific species. The method also enabled us to assess changes in Thalassiosira community composition in response to chemical and physical forcing. Thalassiosira spp. community composition in the core of a three-month-old Haida eddy remained largely (>80% similar over a two-week period, despite moving 24 km southwestward. Shifts in Thalassiosira species correlated with changes in dissolved iron (Fe and temperature throughout the sampling period. Simultaneously tracking community composition and relative abundance of Thalassiosira species within the physical and chemical context they occurred allowed us to identify quantitative linkages between environmental conditions and community response.

  3. Plant-based torsional actuator with memory

    Science.gov (United States)

    Nayomi Plaza; Samuel L. Zelinka; Don S. Stone; Joseph E. Jakes

    2013-01-01

    A bundle of a few loblolly pine (Pinus taeda) cells are moisture-activated torsional actuators that twist multiple revolutions per cm length in direct proportion to moisture content. The bundles generate 10 N m kg􀀀1 specific torque during both twisting and untwisting, which is higher than an electric motor. Additionally, the bundles exhibit a moisture-...

  4. Harvesting electrical energy from torsional thermal actuation driven by natural convection.

    Science.gov (United States)

    Kim, Shi Hyeong; Sim, Hyeon Jun; Hyeon, Jae Sang; Suh, Dongseok; Spinks, Geoffrey M; Baughman, Ray H; Kim, Seon Jeong

    2018-06-07

    The development of practical, cost-effective systems for the conversion of low-grade waste heat to electrical energy is an important area of renewable energy research. We here demonstrate a thermal energy harvester that is driven by the small temperature fluctuations provided by natural convection. This harvester uses coiled yarn artificial muscles, comprising well-aligned shape memory polyurethane (SMPU) microfibers, to convert thermal energy to torsional mechanical energy, which is then electromagnetically converted to electrical energy. Temperature fluctuations in a yarn muscle, having a maximum hot-to-cold temperature difference of about 13 °C, were used to spin a magnetic rotor to a peak torsional rotation speed of 3,000 rpm. The electromagnetic energy generator converted the torsional energy to electrical energy, thereby producing an oscillating output voltage of up to 0.81 V and peak power of 4 W/kg, based on SMPU mass.

  5. Measurement of torsion angles of long finger bones using computed tomography

    International Nuclear Information System (INIS)

    Berthold, L.D.; Ishaque, N.; Mauermann, F.; Klose, K.J.; Boehringer, G.

    2001-01-01

    Objective: Rotational dislocation at the fracture site is a complication of long finger bone fractures of the metacarpals and phalanges. To evaluate such deformities, we performed CT of the articular surfaces of these bones to demonstrate the torsion angles. Design: We evaluated 10 pairs of cadaver hands. These were placed flat, with the bones of interest perpendicular to the gantry to acquire axial images. The torsion of the long bone axes was defined as the angle between a tangent positioned parallel to the proximal articular surface and a tangent parallel to the distal articular surface of individual bones. Results: The maximum difference between repeated measurements was 4 . Intraobserver differences measured between right and left hands are less than 3 . Conclusion: Side differences in torsion angles exceeding 3 are strongly suspicious of a malrotation after fracture. These measurements might help to plan derotational osteotomy and assess the results of therapy. (orig.)

  6. Torsion of a normal adnexa in a premenarcheal girl: MRI findings

    International Nuclear Information System (INIS)

    Bader, T.; Ranner, G.; Haberlik, A.

    1996-01-01

    Torsion of the adnexa can be the cause of abdominal pain. An immediate diagnosis is very important because early surgical intervention is the only way to save the ovary from necrosis. Torsion of a normal adnexa is rare, but occurs more frequently than is generally appreciated. If US findings are equivocal, MRI can provide additional information. In our case the MRI findings leading to the diagnosis of ovarian torsion were: (a) A medial ovarian mass existed with dislocation of the uterus to the affected side with hyperintense, cystic lesions on T2-weighted images at the periphery of the ovary. (b) Beaked protrusion of the mass continuing in a band-like structure connecting it with the uterus obviously represented the Fallopian tube. (c) Low and inhomogeneous signal intensity of the stroma on T1- and T2-weighted images and lack of gadolinium uptake were indicative of infarction. (orig.)

  7. Applications of Chemical Shift Imaging to Marine Sciences

    Directory of Open Access Journals (Sweden)

    Haakil Lee

    2010-08-01

    Full Text Available The successful applications of magnetic resonance imaging (MRI in medicine are mostly due to the non-invasive and non-destructive nature of MRI techniques. Longitudinal studies of humans and animals are easily accomplished, taking advantage of the fact that MRI does not use harmful radiation that would be needed for plain film radiographic, computerized tomography (CT or positron emission (PET scans. Routine anatomic and functional studies using the strong signal from the most abundant magnetic nucleus, the proton, can also provide metabolic information when combined with in vivo magnetic resonance spectroscopy (MRS. MRS can be performed using either protons or hetero-nuclei (meaning any magnetic nuclei other than protons or 1H including carbon (13C or phosphorus (31P. In vivo MR spectra can be obtained from single region ofinterest (ROI or voxel or multiple ROIs simultaneously using the technique typically called chemical shift imaging (CSI. Here we report applications of CSI to marine samples and describe a technique to study in vivo glycine metabolism in oysters using 13C MRS 12 h after immersion in a sea water chamber dosed with [2-13C]-glycine. This is the first report of 13C CSI in a marine organism.

  8. Transabdominal color doppler ultrasonography: A relevant approach for assessment of effects of uterine torsion in buffaloes

    Directory of Open Access Journals (Sweden)

    Devender

    2016-08-01

    Full Text Available Aim: The present study was conducted on advanced pregnant buffaloes suffering from uterine torsion to assess the status of fetus and uterus by transabdominal ultrasonography, and the findings were compared with normal advanced pregnant buffaloes. Materials and Methods: The study was conducted on 20 clinical cases of uterine torsion and 20 normal advanced pregnant buffaloes (control group. The lower ventral area just lateral to linea alba (on both sides of the udder in standing animals was scanned transabdominally by the two-dimensional convex transducer for various ultrasonographic findings. The data collected were statistically analyzed by “one-way ANOVA” and “independent sample t-test” using computerized SPSS 16.0 software program. Results: Transabdominal ultrasonography revealed dead fetus in 95% uterine torsion cases and proved useful in imaging internal structures of fetuses while no dead fetus was reported in the control group. Size of umbilicus was found significantly decreased (p0.05 in uterine torsion group. Average thickness of the uterine wall and mean pixel values of fetal fluids (echogenicity were found significantly increased (p<0.05 in uterine torsion affected buffaloes in comparison to control group. Conclusion: Status of fetus (whether live or dead, internal status of uterus, and its contents could be determined by transabdominal ultrasonography in uterine torsion cases and thus determining the prognosis of the uterine torsion cases before going for further manipulations. This will also help in taking all the precautions to avoid death of the fetus.

  9. Comparison of Animal Discs Used in Disc Research to Human Lumbar Disc: Torsion Mechanics and Collagen Content

    Science.gov (United States)

    Showalter, Brent L.; Beckstein, Jesse C.; Martin, John T.; Beattie, Elizabeth E.; Orías, Alejandro A. Espinoza; Schaer, Thomas P.; Vresilovic, Edward J.; Elliott, Dawn M.

    2012-01-01

    Study Design Experimental measurement and normalization of in vitro disc torsion mechanics and collagen content for several animal species used in intervertebral disc research and comparing these to the human disc. Objective To aid in the selection of appropriate animal models for disc research by measuring torsional mechanical properties and collagen content. Summary of Background Data There is lack of data and variability in testing protocols for comparing animal and human disc torsion mechanics and collagen content. Methods Intervertebral disc torsion mechanics were measured and normalized by disc height and polar moment of inertia for 11 disc types in 8 mammalian species: the calf, pig, baboon, goat, sheep, rabbit, rat, and mouse lumbar, and cow, rat, and mouse caudal. Collagen content was measured and normalized by dry weight for the same discs except the rat and mouse. Collagen fiber stretch in torsion was calculated using an analytical model. Results Measured torsion parameters varied by several orders of magnitude across the different species. After geometric normalization, only the sheep and pig discs were statistically different from human. Fiber stretch was found to be highly dependent on the assumed initial fiber angle. The collagen content of the discs was similar, especially in the outer annulus where only the calf and goat discs were statistically different from human. Disc collagen content did not correlate with torsion mechanics. Conclusion Disc torsion mechanics are comparable to human lumbar discs in 9 of 11 disc types after normalization by geometry. The normalized torsion mechanics and collagen content of the multiple animal discs presented is useful for selecting and interpreting results for animal models of the disc. Structural composition of the disc, such as initial fiber angle, may explain the differences that were noted between species after geometric normalization. PMID:22333953

  10. Improvement of chemical shift selective saturation (CHESS) pulse for MR angiography

    International Nuclear Information System (INIS)

    Ishimori, Yoshiyuki; Sashie, Hiroyuki; Hiraga, Akira; Matsuda, Tsuyoshi

    2000-01-01

    We improved the fat suppression technique based on chemical shift selective saturation (CHESS). To do this, we shortened the duration of the CHESS pulse to achieve a short repetition time (TR) for MR angiography (MRA). A short-duration CHESS pulse causes broad frequency band saturation, creating extensive offset from the resonance frequency of water. In our phantom experiment, the best parameters of the short-duration CHESS pulse were 3.84 ms in duration, -650 Hz in offset frequency from water resonance, and had a 130-degree flip angle. With this technique, MRA will be able to be carried out without a significant increase in TR. Thus, better vessel contrast will be maintained in time-of-flight (TOF) MRA or contrast-enhanced MRA when using the maximum intensity projection (MIP) method. (author)

  11. Isomer shifts and chemical bonding in crystalline Sn(II) and Sn(IV) compounds

    International Nuclear Information System (INIS)

    Terra, J.; Guenzburger, D.

    1991-01-01

    First-principles self-consistent Local Density calculations of the electronic structure of clusters representing Sn(II) (SnO, SnF 2 , SnS, SnSe) and Sn(IV) (SnO 2 , SnF 4 ) crystalline compounds were performed. Values of the electron density at the Sn nucleus were obtained and related to measured values of the Moessbauer Isomer Shifts reported in the literature. The nuclear parameter of 119 Sn derived was ΔR/R=(1.58±0.14)x10 -4 . The chemical bonding in the solids was analysed and related to the electron densities obtained. (author)

  12. Moduli space of torsional manifolds

    International Nuclear Information System (INIS)

    Becker, Melanie; Tseng, L.-S.; Yau, S.-T.

    2007-01-01

    We characterize the geometric moduli of non-Kaehler manifolds with torsion. Heterotic supersymmetric flux compactifications require that the six-dimensional internal manifold be balanced, the gauge bundle be Hermitian Yang-Mills, and also the anomaly cancellation be satisfied. We perform the linearized variation of these constraints to derive the defining equations for the local moduli. We explicitly determine the metric deformations of the smooth flux solution corresponding to a torus bundle over K3

  13. Predicting Heats of Explosion of Nitroaromatic Compounds through NBO Charges and 15N NMR Chemical Shifts of Nitro Groups

    Directory of Open Access Journals (Sweden)

    Ricardo Infante-Castillo

    2012-01-01

    Full Text Available This work presents a new quantitative model to predict the heat of explosion of nitroaromatic compounds using the natural bond orbital (NBO charge and 15N NMR chemical shifts of the nitro groups (15NNitro as structural parameters. The values of the heat of explosion predicted for 21 nitroaromatic compounds using the model described here were compared with experimental data. The prediction ability of the model was assessed by the leave-one-out cross-validation method. The cross-validation results show that the model is significant and stable and that the predicted accuracy is within 0.146 MJ kg−1, with an overall root mean squared error of prediction (RMSEP below 0.183 MJ kg−1. Strong correlations were observed between the heat of explosion and the charges (R2 = 0.9533 and 15N NMR chemical shifts (R2 = 0.9531 of the studied compounds. In addition, the dependence of the heat of explosion on the presence of activating or deactivating groups of nitroaromatic explosives was analyzed. All calculations, including optimizations, NBO charges, and 15NNitro NMR chemical shifts analyses, were performed using density functional theory (DFT and a 6-311+G(2d,p basis set. Based on these results, this practical quantitative model can be used as a tool in the design and development of highly energetic materials (HEM based on nitroaromatic compounds.

  14. CSI 3.0: a web server for identifying secondary and super-secondary structure in proteins using NMR chemical shifts.

    Science.gov (United States)

    Hafsa, Noor E; Arndt, David; Wishart, David S

    2015-07-01

    The Chemical Shift Index or CSI 3.0 (http://csi3.wishartlab.com) is a web server designed to accurately identify the location of secondary and super-secondary structures in protein chains using only nuclear magnetic resonance (NMR) backbone chemical shifts and their corresponding protein sequence data. Unlike earlier versions of CSI, which only identified three types of secondary structure (helix, β-strand and coil), CSI 3.0 now identifies total of 11 types of secondary and super-secondary structures, including helices, β-strands, coil regions, five common β-turns (type I, II, I', II' and VIII), β hairpins as well as interior and edge β-strands. CSI 3.0 accepts experimental NMR chemical shift data in multiple formats (NMR Star 2.1, NMR Star 3.1 and SHIFTY) and generates colorful CSI plots (bar graphs) and secondary/super-secondary structure assignments. The output can be readily used as constraints for structure determination and refinement or the images may be used for presentations and publications. CSI 3.0 uses a pipeline of several well-tested, previously published programs to identify the secondary and super-secondary structures in protein chains. Comparisons with secondary and super-secondary structure assignments made via standard coordinate analysis programs such as DSSP, STRIDE and VADAR on high-resolution protein structures solved by X-ray and NMR show >90% agreement between those made with CSI 3.0. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

  15. In vitro transcription of a torsionally constrained template

    DEFF Research Database (Denmark)

    Bentin, Thomas; Nielsen, Peter E

    2002-01-01

    RNA polymerase (RNAP) and the DNA template must rotate relative to each other during transcription elongation. In the cell, however, the components of the transcription apparatus may be subject to rotary constraints. For instance, the DNA is divided into topological domains that are delineated...... of torsionally constrained DNA by free RNAP. We asked whether or not a newly synthesized RNA chain would limit transcription elongation. For this purpose we developed a method to immobilize covalently closed circular DNA to streptavidin-coated beads via a peptide nucleic acid (PNA)-biotin conjugate in principle...... constrained. We conclude that transcription of a natural bacterial gene may proceed with high efficiency despite the fact that newly synthesized RNA is entangled around the template in the narrow confines of torsionally constrained supercoiled DNA....

  16. TEMPERATURE GRADIENTS IN THE SOLAR ATMOSPHERE AND THE ORIGIN OF CUTOFF FREQUENCY FOR TORSIONAL TUBE WAVES

    International Nuclear Information System (INIS)

    Routh, S.; Musielak, Z. E.; Hammer, R.

    2010-01-01

    Fundamental modes supported by a thin magnetic flux tube embedded in the solar atmosphere are typically classified as longitudinal, transverse, and torsional waves. If the tube is isothermal, then the propagation of longitudinal and transverse tube waves is restricted to frequencies that are higher than the corresponding global cutoff frequency for each wave. However, no such global cutoff frequency exists for torsional tube waves, which means that a thin and isothermal flux tube supports torsional tube waves of any frequency. In this paper, we consider a thin and non-isothermal magnetic flux tube and demonstrate that temperature gradients inside this tube are responsible for the origin of a cutoff frequency for torsional tube waves. The cutoff frequency is used to determine conditions for the wave propagation in the solar atmosphere, and the obtained results are compared to the recent observational data that support the existence of torsional tube waves in the Sun.

  17. Torsion of normal adnexa in a 31-year-old woman: A case report and literature review

    Directory of Open Access Journals (Sweden)

    Nao Wakui

    2018-01-01

    Full Text Available It is known that a large ovarian cyst will likely cause torsion. However, normal adnexal torsion is rare and occurs in premenarchal girls in most cases. This is a case of a reproductive woman. A 31-year-old woman suffering from acute abdominal pain in the lower and right side consulted her gynecologist. The next day she had a computed tomography performed and was suspected of ovarian torsion. She did not have fever, nausea, or leukocytosis, but her abdominal pain persisted. Diagnostic laparoscopy was performed and showed torsion of the right fallopian tube, which was swollen and looked like a hydrosalpinx with a normal ovary. We did detorsion and excision of the right tube. However, pathological findings showed that the right tube was not a hydrosalpinx but was swollen due to blood stasis. We determined that this case was torsion of normal adnexa. In such cases, diagnostic laparoscopy is very effective.

  18. Parameter-free calculation of K alpha chemical shifts for Al, Si, and Ge oxides

    DEFF Research Database (Denmark)

    Lægsgaard, Jesper

    2001-01-01

    The chemical shifts of the K alpha radiation line from Al, Si, and Ge ions between their elemental and oxide forms are calculated within the framework of density functional theory using ultrasoft pseudopotentials. It is demonstrated that this theoretical approach yields quantitatively accurate...... results fur the systems investigated, provided that relaxations of the valence electrons upon the core-hole transition are properly accounted for. Therefore, such calculations provide a powerful tool for identification of impurity states based on x-ray fluorescence data. Results for an Al impurity...

  19. Refractive variation under accommodative demand: curvital and scaled torsional variances and covariance across the meridians of the eye.

    Science.gov (United States)

    van Gool, R D; Harris, W F

    1997-06-01

    Autorefractor measurements were taken on the right eye of 10 students with an external target at vergences -1.00 and -3.00 D. The refractive errors in the form of sphere, cylinder, and axis were converted to vectors h and variance-covariance matrices calculated for different reference meridians. Scatter plots are drawn in symmetric dioptric power space. The profiles of curvital and scaled torsional variances, the scaled torsional fraction, and the scaled torsional-curvital correlation are shown using a polar representation. This form of representation provides a meridional pattern of variation under accommodative demand. The profile for scaled torsional variance is characteristically in the form of a pair of rabbit ears. At both target vergences curvital variance is larger than scaled torsional variance in all the meridians of the eye: the relative magnitudes are quantified by the scaled torsional fraction. An increase in accommodative demand generally results in an increase in variance. The rabbit ears usually become larger but less well divided. The correlation between curvital and torsional powers is usually positive in the first quadrant and negative in the second quadrant. Typical, atypical, and mean typical responses are discussed.

  20. Comparison of torsional and microburst longitudinal phacoemulsification: a prospective, randomized, masked clinical trial.

    Science.gov (United States)

    Vasavada, Abhay R; Raj, Shetal M; Patel, Udayan; Vasavada, Vaishali; Vasavada, Viraj

    2010-01-01

    To compare intraoperative performance and postoperative outcome of three phacoemulsification technologies in patients undergoing microcoaxial phacoemulsification through 2.2-mm corneal incisions. The prospective, randomized, single-masked study included 360 eyes randomly assigned to torsional (Infiniti Vision System; Alcon Laboratories, Fort Worth, TX), microburst with longitudinal (Infiniti), or microburst with longitudinal (Legacy Everest, Alcon Laboratories) ultrasound. Assessments included surgical clock time, fluid volume, and intraoperative complications, central corneal thickness on day 1 and months 1 and 3 postoperatively, and endothelial cell density at 3 months postoperatively. Comparisons among groups were conducted. Torsional ultrasound required significantly less surgical clock time and fluid volume than the other groups. There were no intraoperative complications. Change in central corneal thickness and endothelial cell loss was significantly lower in the torsional ultrasound group at all postoperative visits (P < .001, Kruskal-Wallis test) compared to microburst longitudinal ultrasound modalities. Torsional ultrasound demonstrated quantitatively superior intraoperative performance and showed less increase in corneal thickness and less endothelial cell loss compared to microburst longitudinal ultrasound. Copyright 2010, SLACK Incorporated.