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Small Deviation (small + deviation)
Selected AbstractsDipolar dynamic frequency shifts in multiple-quantum spectra of methyl groups in proteins: correlation with side-chain motionMAGNETIC RESONANCE IN CHEMISTRY, Issue S1 2006Vitali Tugarinov Abstract Small deviations from the expected relative positions of multiplet components in double- and zero-quantum 1H- 13C methyl correlation maps have been observed in spectra recorded on a 7-kDa protein. These dynamic frequency shifts (DFS) are the result of dipolar cross-correlations that derive from fields produced by the spins within the methyl groups. The shifts have been quantified and compared with values calculated from a Redfield analysis. Good agreement is noted between the signs of the predicted and experimentally observed relative shifts of lines in both F1 and F2 dimensions of spectra, as well as between the magnitudes of the calculated and observed shifts in the F2 (1H) dimension. The experimental DFS values show a reasonable correlation with 2H relaxation-derived measures of methyl side-chain dynamics, as expected from theory. This suggests that in cases where such shifts can be quantified, they can serve as qualitative measures of motion. Copyright © 2006 John Wiley & Sons, Ltd. [source] Comparison of analytical and numerical methods for homogenization of nanotube-reinforced polymersPROCEEDINGS IN APPLIED MATHEMATICS & MECHANICS, Issue 1 2009Ina Schmidt Carbon nanotubes are increasingly getting impact as reinforcing material for polymer based nanocomposites. Hence, new modeling strategies are necessary to calculate the behavior of these materials. In the last years some attempts have been made using and developing classical micromechanical models. On the other hand numerical homogenization methods are available to tackle this problem. Examples for both types of modeling strategies are presented with focus on the nanotube geometry. The nanotubes are modeled as hollow tubes as well as as isotropic and transversely isotropic cylinders. As expected the results of numerical and analytical methods are identical for isotropic cylinder inclusions. Small deviations occur for transversely isotropic cylinders in transverse direction. In the case of hollow tube inclusions, the analytical models lead to lower stiffness values in transverse direction and for shear. The largest deviations occur for longitudinal shear with magnitudes smaller than 10%. In contrast the effort to get numerical results is enormous, so that the analytical models are still useful. (© 2009 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Electrostatic screening and backbone preferences of amino acid residues in urea-denatured ubiquitinPROTEIN SCIENCE, Issue 2 2007Franc Avbelj Abstract Local structures in denatured proteins may be important in guiding a polypeptide chain during the folding and misfolding processes. Existence of local structures in chemically denatured proteins is a highly controversial issue. NMR parameters [coupling constants 3J(H,,HN) and chemical shifts] of chemically denatured proteins in general deviate little from their values in small peptides. These peptides were presumed to be completely unstructured; therefore, it was considered that chemically denatured proteins are random coils. But recent experimental studies show that small peptides adopt relatively stable structures in aqueous solutions. Small deviations of the NMR parameters from their values in small peptides may thus actually indicate the existence of local structures in chemically denatured proteins. Using NMR data and theoretical predictions we show here that fluctuating ,-strands exist in urea-denatured ubiquitin (8 M urea at pH 2). Residues in such ,-strands populate more frequently the left side of the broad , region of ,,, space. Urea-denatured ubiquitin contains no detectable ,-sheet secondary structures; nevertheless, the fluctuating ,-strands in urea-denatured ubiquitin coincide to the ,-strands in the native state. Formation of ,-strands is in accord with the electrostatic screening model of unfolded proteins. The free energy of a residue in an unfolded protein is in this model determined by the local backbone electrostatics and its screening by backbone solvation. These energy terms introduce strong electrostatic coupling between neighboring residues, which causes cooperative formation of ,-strands in denatured proteins. We propose that fluctuating ,-strands in denatured proteins may serve as initiation sites to form fibrils. [source] Thermal and EPR investigations of thallium gallium disulphide single crystalCRYSTAL RESEARCH AND TECHNOLOGY, Issue 7 2009M. Acikgoz Abstract In this research, the results of the differential scanning calorimetry (DSC) and electron paramagnetic resonance (EPR) investigations of TlGaS2 single crystal are presented. Specific heat capacity (Cp) anomalies of layered TlGaS2 have been obtained by using a new DSC technique for such crystals. Remarkable heat capacity anomalies have been revealed at the temperatures of 137.7 K, 174.5 K and 238.5 K. It is found that the anomalies appear at maximum with a small deviation (by 3-4%) from the regular values, and Cp discontinuity amounted to approximately 5%. Additionally, EPR spectra of Fe doped TlGaS2 single crystals have been recorded at various temperatures down to 6 K for different orientations of the applied magnetic field. Transformations of present EPR spectra are not sufficient for the confirmation of structural phase transitions, in contrast to the cases in iso structural TlInS2 and TlGaSe2 compounds. (© 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Godunov-type adaptive grid model of wave,current interaction at cuspate beachesINTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS, Issue 6 2004Benedict D. Rogers Abstract This paper presents a second-order accurate Godunov-type numerical scheme for depth- and period-averaged wave,current interaction. A flux Jacobian is derived for the wave conservation equations and its eigensystem determined, enabling Roe's approximate Riemann solver to be used to evaluate convective fluxes. Dynamically adaptive quadtree grids are used to focus on local hydrodynamic features, where sharp gradients occur in the flow variables. Adaptation criteria based on depth-averaged vorticity, wave-height gradient, wave steepness and the magnitude of velocity gradients are found to produce accurate solutions for nearshore circulation at a half-sinusoidal beach. However, the simultaneous combination of two or more separate criteria produces numerical instability and interference unless all criteria are satisfied for mesh depletion. Simulations of wave,current interaction at a multi-cusped beach match laboratory data from the United Kingdom Coastal Research Facility (UKCRF). A parameter study demonstrates the sensitivity of nearshore flow patterns to changes in relative cusp height, angle of wave incidence, bed roughness, offshore wave height and assumed turbulent eddy viscosity. Only a small deviation from normal wave incidence is required to initiate a meandering longshore current. Nearshore circulation patterns are highly dependent on the offshore wave height. Reduction of the assumed eddy viscosity parameter causes the primary circulation cells for normally incident waves to increase in strength whilst producing rip-like currents cutting diagonally across the surf zone. Copyright © 2004 John Wiley & Sons, Ltd. [source] High-Q Microwave Dielectrics in the (Mg1,xCox)2TiO4 CeramicsJOURNAL OF THE AMERICAN CERAMIC SOCIETY, Issue 2 2009Cheng-Liang Huang The microwave dielectric properties and the microstructures of (Mg1,xCox)2TiO4 ceramics prepared by the conventional solid-state route were investigated. Lattice parameters were also measured for specimens with different x. The formation of solid solution (Mg1,xCox)2TiO4 (x=0.02,0.1) was confirmed by the X-ray diffraction patterns, energy dispersive X-ray analysis, and the lattice parameters measured. By increasing x from 0 to 0.05, the Q×f of the specimen can be tremendously boosted from 150 000 GHz to a maximum of 286 000 GHz. A fine combination of microwave dielectric properties (,r,15.7, Q×f,286 000 GHz at 10.4 GHz, ,f,,52.5 ppm/°C) was achieved for (Mg0.95Co0.05)2TiO4 ceramics sintered at 1390°C for 4 h. Ilmenite-structured (Mg0.95Co0.05)TiO3 was detected as a second phase. The presence of the second phase would cause no significant variation in the dielectric properties of the specimen because it possesses compatible properties compared with that of the main phase. In addition, only a small deviation in the dielectric properties was monitored for specimens with x=0.04,0.05 at 1360°,1420°C. It not only provides a wide process window but also ensures an extremely reliable material proposed as a very promising dielectric for low-loss microwave and millimeter wave applications. [source] Non-Gaussian invariant measures for the Majda model of decaying turbulent transportCOMMUNICATIONS ON PURE & APPLIED MATHEMATICS, Issue 9 2001Eric Vanden Eijnden The problem of turbulent transport of a scalar field by a random velocity field is considered. The scalar field amplitude exhibits rare but very large fluctuations whose typical signature are fatter than Gaussian tails for the probability distribution of the scalar. The existence of such large fluctuations is related to clustering phenomena of the Lagrangian paths within the flow. This suggests an approach to turn the large deviation problem for the scalar field into a small deviation, or small ball, problem for some appropriately defined process measuring the spreading with time of the Lagrangian paths. Here, such a methodology is applied to a model proposed by Majda consisting of a white-in-time linear shear flow and some generalizations of it where the velocity field has finite, or even infinite, correlation time. The non-Gaussian invariant measure for the (reduced) scalar field is derived and, in particular, it is shown that the one-point distribution of the scalar has stretched exponential tails, with a stretching exponent depending of the parameters in the model. Different universality classes for the scalar behavior are identified which, all other parameters being kept fixed, display a one-to-one correspondence with a exponent measuring time persistence effects in the velocity field. © 2001 John Wiley & Sons, Inc. [source] Variance-reduced Monte Carlo solutions of the Boltzmann equation for low-speed gas flows: A discontinuous Galerkin formulationINTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS, Issue 4 2008Lowell L. Baker Abstract We present and discuss an efficient, high-order numerical solution method for solving the Boltzmann equation for low-speed dilute gas flows. The method's major ingredient is a new Monte Carlo technique for evaluating the weak form of the collision integral necessary for the discontinuous Galerkin formulation used here. The Monte Carlo technique extends the variance reduction ideas first presented in Baker and Hadjiconstantinou (Phys. Fluids 2005; 17, art. no. 051703) and makes evaluation of the weak form of the collision integral not only tractable but also very efficient. The variance reduction, achieved by evaluating only the deviation from equilibrium, results in very low statistical uncertainty and the ability to capture arbitrarily small deviations from equilibrium (e.g. low-flow speed) at a computational cost that is independent of the magnitude of this deviation. As a result, for low-signal flows the proposed method holds a significant computational advantage compared with traditional particle methods such as direct simulation Monte Carlo (DSMC). Copyright © 2008 John Wiley & Sons, Ltd. [source] Nonlinear dynamics and competing behavioral interpretations: Evidence from intra-day FTSE-100 index and futures dataTHE JOURNAL OF FUTURES MARKETS, Issue 4 2006David G. McMillan Extant empirical research has reported nonlinear behavior within arbitrage relationships. In this article, the authors consider potential nonlinear dynamics within FTSE-100 index and index-futures. Such nonlinearity can be rationalized by the existence of transactions costs or through the interaction between informed and noise traders. They consider several empirical models designed to capture these alternative dynamics. Their empirical results provide evidence of a stationary basis term, and thus cointegration between index and index-futures, and the presence of nonlinear dynamics within that relationship. The results further suggest that noise traders typically engage in momentum trading and are more prone to this behavior type when the underlying market is rising. Fundamental, or arbitrage, traders are characterized by heterogeneity, such that there is slow movement between regimes of behavior. In particular, fundamental traders act more quickly in response to small deviations from equilibrium, but are reluctant to act quickly in response to larger mispricings that are exposed to greater noise trader price risk. © 2006 Wiley Periodicals, Inc. Jrl Fut Mark 26:343,368, 2006 [source] To Signal or to Control: The Determinants of Open-Market Share Repurchases in Japan,ASIA-PACIFIC JOURNAL OF FINANCIAL STUDIES, Issue 1 2009Dong Keun Choi Abstract Using listed firm-level data in the Tokyo Stock Exchange for the 1995,2006 period, we show that ultimate owners of firms with large cash flow and voting rights deviations announce and repurchase stocks more aggressively than do those of firms with small deviations. We also find that Keiretsu (business group)-affiliated firms are most aggressive in repurchasing their own shares when large deviations exists between cash flow rights and voting rights. Consistent with the view of the takeover deterrence hypothesis, our findings suggest that firms with greater deviations in these two rights are likely to make large stock repurchases to increase both the cost of toehold and the price of the offer. [source] | ||||||||||||||||