QSAR Studies on the COX-2 Inhibition by 3,4-Diarylcycloxazolones Based on MEDV Descriptor

Selective inhibition of cyclooxygenase-2 (COX-2) might avoid the side effects of current available nonsteroidal antiinflammatory drugs while retaining their therapeutic efficacy. A novel variable selection and modeling method based on prediction is developed to construct the quantitative structure-activity relationships (QSAR) between the molecular electronegativity distance vector (MEDV) based on 13 atomic types and the biological activities of a set of selective cyclooxygenase-2 inhibitory molecules, 3,4-diarylcycloxazolones (DAA) plus indomethacin,naproxen, and celecoxib. Using multiple linear regression, a 5-variable linear model is developed with the calibrated correlation coefficient of 0.9271 and root mean square error of 0.17 in modeling stage and the validated correlation coefficient of 0.9030 and root mean square error of 0.20 in leave-one-out validation step, respectively. To further test the predictive ability of the model, 20 DAA compounds are picked up to construct a training set which is used to build a QSAR model and then the model is employed to predict the biological activities of the balance compounds. The predicted correlation coefficient and root mean square error are 0.9332 and 0.19, respectively.     

ELASTIC BEHAVIOR OF PROTEIN-LIKE SINGLE CHAIN

The conformational properties and elastic behaviors of protein-like single chains in the process of tensile elongation were investigated by means of Monte Carlo method. The sequences of protein-like single chains contain two types of residues: hydrophobic (H) and hydrophilic (P). The average conformations and thermodynamics statistical properties of protein-like single chains with various elongation ratio λ were calculated. It was found that the mean-square end-to-end distance r increases with elongation ratio,λ. The tensor eigenvalues ratio of : decreases with elongation ratio λ for short (HP)x protein-like polymers, however, the ratio of : increases with elongation ratioλ,especially for long (H)x sequence. Average energy per bond increases with elongation ratioλ, especially for(H)x protein-like single chains. Helmholtz free energy per bond also increases with elongation ratioλ. Elastic force (f), energy contribution to force (fU) and entropy contribution to force (fs) for different protein-like single chains were also calculated.These investigations may provide some insights into elastic behaviors of proteins.     

聚合物异核交叉弛豫及二维NOE谱

The heteronuclear cross-relaxation rates in polymers were determined by selective and conventional ~(13)C spin-lattice relaxation experiments, the proton-carbon distances were calculated by the theoretical formula, and two-dimensional NOE spectra of the polymers were also measured. The results showed that (1) the measured proton-carbon distances coincide with the distances from molecular models, (2) there is the observable dipolar cross-relaxation effect between the quaternary carbons and their neighboring protons, and (3) the optimum mixing times depend on the relaxation properties of the proton and carbon.     

Modeling of plasma jets with superimposed vortex flow

This work is concerned with analytical studies of thermal plasma jets, which are finding increasing interest for thermal plasma processing. A two-dimensional model for turbulent plasma jets with superimposed vortex flow has been developed, incorporating multiple time scales for velocity and temperature fluctuations and a density-weighted averaging for the density fluctuation effect. Results show that adding swirl to the flow field for confined and free jets induces strong axial and radial pressure gradients near the nozzle exit, causing a rapid decay of the axial velocity with increasing distance from the nozzle. Comparisons with cold flow show similar trends close to the nozzle exit, but further downstream, the axial velocities increase again, especially for larges swirl numbers. Comparisons of theoretical predictions based on the present model with available experimental data are, in general, in reasonable agreement.     

The effect of a coriolis force on Taylor-Couette flow

Taylor-Couette flow subject to a Coriolis force is studied experimentally and numerically. In the experiment, the Couette apparatus is mounted on a turntable with the axis of the cylinders orthogonal to the rotation vector of the turntable. The Coriolis force stabilizes the fluid against the onset of Taylor vortices and alters the velocity fields, both above and below the transition from the initial flow. At small dimensionless turntable frequencies, the transition yields time-independent Taylor vortices which are tilted with respect to the cylinder axis. At larger there is a direct transition to turbulence. We determine the first-order correction to the classical Couette initial flow, to account for the effects of the Coriolis force, by expanding in powers of. We present numerical results for the axial velocity (the only nonvanishing correction term to order) in the infinite-cylinder approximation.     

Modelling of the pressure-velocity correlation in turbulence diffusion

Most current computations of trubulent flows with second-moment closure adopt the diffusion models which neglect the effect of pressure-velocity correlation. In the present paper the importance of this correlation effect is elucidated the neglect of this effect accounts for some major defects in the wide application of the second-moment closures. Through the relation between and , established by Lumley, we propose here a new turbulence diffusion model which takes into consideration the pressure effect. Applications of this new model in the computation of shearless turbulence mixing layer and plane and round-jet flows show that the spreading rate of these flows can be satisfactorily captured.     

Influence of development distance on resolution in thin-layer chromatography

Theoretical equations are given to relate resolution with development distance. Comparative experiments undertaken with quaternary ammonium compounds as test substances and using a selection of basic drugs are presented. As expected, resolution decreases with shorter development distance. However, this effect is less pronounced for compounds with small R_f values and when the spot size at the starting point is kept small. It was also shown that, for correctly assessing resolution in relation to development distance, the amounts of material spotted have to be decreased for shorter development distances.     

Must thermodynamic functions be piecewise analytic?

There seems to be no general theoretical argument to support the idea that thermodynamic functions are piecewise analytic. We suggest that nonanalyticity may be associated with Gibbs states which are quasiperiodic under space translations, or have a more general nonperiodic (turbulent) behavior.     

Toward low‐noise synthetic turbulent inflow conditions for aeroacoustic calculations

The accuracy of boundary conditions for computational aeroacoustics is a well‐known challenge, due in part to the necessity of truncating the flow domain and replacing the analytical boundary conditions at infinity with numerical boundary conditions. In particular, the inflow boundary condition involving turbulent velocity or scalar fields is likely to introduce spurious waves into the domain, therefore degrading the flow behavior and deteriorating the physical acoustic waves. In this work, a method to generate low‐noise, divergence‐free, synthetic turbulence for inflow boundary conditions is proposed. It relies on the classical view of turbulence as a superposition of random eddies convected with the mean flow. Within the proposed model, the vector potential and the requirement that the individual eddies must satisfy the linearized momentum equations about the mean flow are used. The model is tested using isolated eddies convected through the inflow boundary and an experimental benchmark data for spatially decaying isotropic turbulence. Copyright © 2013 John Wiley & Sons, Ltd.     

Dynamic release process of pollutants during suspended sediment transport in aquatic system

Pollutants release is highly consistent with suspended sediment concentration （SSC） in water column, especially during re-suspension and transport events. The present research focuses on pollutant dynamic release from re-suspended sediment, especially the vertical distribution relationship between them. The sediment erosion experiments on a series of uniform flow are conducted in a circulate flume. Reactive tracer （phosphorus） is used as the contaminant in fine-grained sediments to identify the release characteristic length and time. Experimental results show that the flow condition near-bed depends on the sediment surface roughness. The region with high turbulent intensities corresponds to a high concentration sediment layer. In addition, the SSC decreases with the distance, water depth, and particle grain size. The sediment in a smaller grain size takes much more time to reach equilibrium concentration. Total phosphorus （TP） concentration changes along the water depth as SSC in the initial re-suspension stage, appearing in two obvious concentration regimes： the upper low-concentration layer and the high-concentration near-bottom layer. This layered phenomenon remains for about 3 hours until SSC distri- bution tends to be uniform. Longitudinal desorption plays an important role in long-way transport to reduce the amount of suspended sediment in water column.