Crowning Proteins: Modulating the Protein Surface Properties using Crown Ethers

Crown ethers are small, cyclic polyethers that have found wide‐spread use in phase‐transfer catalysis and, to a certain degree, in protein chemistry. Crown ethers readily bind metallic and organic cations, including positively charged amino acid side chains. We elucidated the crystal structures of several protein‐crown ether co‐crystals grown in the presence of 18‐crown‐6. We then employed biophysical methods and molecular dynamics simulations to compare these complexes with the corresponding apoproteins and with similar complexes with ring‐shaped low‐molecular‐weight polyethylene glycols. Our studies show that crown ethers can modify protein surface behavior dramatically by stabilizing either intra‐ or intermolecular interactions. Consequently, we propose that crown ethers can be used to modulate a wide variety of protein surface behaviors, such as oligomerization, domain–domain interactions, stabilization in organic solvents, and crystallization.     

A well‐balanced upstream flux‐splitting finite‐volume scheme for shallow‐water flow simulations with irregular bed topography

This study extends the upstream flux‐splitting finite‐volume (UFF) scheme to shallow water equations with source terms. Coupling the hydrostatic reconstruction method (HRM) with the UFF scheme achieves a resultant numerical scheme that adequately balances flux gradients and source terms. The proposed scheme is validated in three benchmark problems and applied to flood flows in the natural/irregular river with bridge pier obstructions. The results of the simulations are in satisfactory agreement with the available analytical solutions, experimental data and field measurements. Comparisons of the present results with those obtained by the surface gradient method (SGM) demonstrate the superior stability and higher accuracy of the HRM. The stability test results also show that the HRM requires less CPU time (up to 60%) than the SGM. The proposed well‐balanced UFF scheme is accurate, stable and efficient to solve flow problems involving irregular bed topography. Copyright © 2009 John Wiley & Sons, Ltd.     

A direct‐forcing pressure‐based lattice Boltzmann method for solving fluid–particle interaction problems

A direct‐forcing immersed boundary‐lattice Boltzmann method (IB–LBM) is developed to simulate fluid–particle interaction problems. This method uses the pressure‐based LBM to solve the incompressible flow field and the immersed boundary method to handle the fluid–particle interactions. The pressure‐based LBM uses the pressure distribution functions instead of the density distribution functions as the independent dynamic variables. The main idea is to explicitly eliminate the compressible effect due to the density fluctuation. In the IB method, a direct‐forcing method is introduced to capture the particle motion. It directly computes an IB force density at each lattice grid from the differences between the pressure distribution functions obtained by the LBM and the equilibrium pressure distribution functions computed from the particle velocity. By applying this direct‐forcing method, the IB–LBM becomes a purely LBM version. Also, by applying the Gauss theorem, the formulas for computing the force and the torque acting on the particle from the flows are derived from the volume integrals over the particle volume instead of from the surface integrals over the particle surface. The order of accuracy of the IB–LBM is demonstrated on the errors of velocity field, wall stress, and gradients of velocity and pressure. As a demonstration of the efficiency and capabilities of the new method, sedimentation of a large number of spherical particles in an enclosure is simulated. Copyright © 2010 John Wiley & Sons, Ltd.     

Rate enhancement for nitroxide stable free radical polymerization of n‐butyl acrylate by dodecylbenzenesulfonic acid

Dodecylbenzenesulfonic acid, DDBSA, was chosen as a new rate‐accelerating additive for 2,2,6,6,‐teramethyl‐1‐piperidinyloxy (TEMPO)‐mediated stable free radical polymerization of n‐butyl acrylate (n‐BA) monomers with 2,2′‐azobisisobutyronitrile (AIBN). It was found that the number‐average molecular weight of polymers could reach about ten thousand with a narrow polydispersity index (PDI) of 1.4 in a few minutes, which was faster than other systems reported previously. But, at higher conversion, the molecular weight distribution of polymers became broad, and a bimodal distribution occurred. The macro‐initiators isolated from the former polymers with narrow PDI could be extended by polymerization with monomers by the addition of DDBSA. Furthermore, a proposed kinetic model demonstrated that the decay of the concentration of DDBSA would reduce the living polymer concentration and retard the growth of the polymers, which could be further propagated by the supplement of DDBSA. © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 43: 42–49, 2005     

A Shadow Moire Technique by Optional Multiple Light Sources for BGA Coplanarity Measurement

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物理实验教学应该重视的三个方面

实施素质教育的物理实验教学，是科学性与技术性的统一，本文从技术的角度立意，阐明了当今中学物理实验教学改革中应该重视的三个方面：操作技术，故障排除与反思心理。     

Synthesis,Antiproliferative, and Antiplatelet Activities of Oxime‐Containing 3,4‐Dihydroquinolin‐2(1H)‐One Derivatives

Some oxime‐containing 3,4‐dihydroquinolin‐2(1H)‐one derivatives were synthesized and evaluated for their antiplatelet and antiproliferative activities. These compounds were synthesized via alkylation of hydroxyl precursors followed by the reaction with NH₂OH. The preliminary assays indicated that (Z)‐7‐[2‐(4‐fluorophenyl)‐2‐(hydroxyimino)ethoxy]‐3,4‐dihydroquinolin‐2(1H)‐one (13c) is the most active against U46619 induced platelet aggregation with an IC₅₀ value of 3.51 μM. For the inhibition of AA‐induced aggregation, (E)‐6‐[2‐(hydroxyimino)propoxy]‐3,4‐dihydroquinolin‐2(1H)‐one (15 ) is the most potent with an IC₅₀ value of 1.85 μM. These oxime‐containing 3,4‐dihydroquinolin‐2(1H)‐one derivatives were inactive against thrombin induced platelet aggregation with an IC₅₀ value of greater than 26.78 μM. For the antiproliferative activity, most of these oxime‐containing 3,4‐dihydroquinolin‐2(1H)‐one derivatives were inactive while (Z)‐7‐[2‐(hydroxyimino)‐2‐(naphthalen‐2‐yl)ethoxy]‐3,4‐dihydroquinolin‐2(1H)‐one (13a) exhibited only marginal activities with GI₅₀ value of 7.63, 7.34 and 6.36 μM against the growth of NPC‐TW01, NCI‐H661, and Jurkat respectively.     

Synthesis and computational oxidation mechanism study of novel organosoluble aramids with high modulus by low‐temperature solution polycondensation

A series of highly organosoluble polyamides with high modulus having propeller‐shaped triarylamine were synthesized using aromatic diacid chlorides by low‐temperature solution polycondensation. The polyamide films had strong, tough, flexible, and amorphous properties. These polymers revealed electrochromic characteristics both in the visible range and near‐infrared (NIR) region, with a color change from pale yellowish at its neutral state to green and blue at its oxidized state at applied potentials ranging from 0.00 to 1.35 V. Cyclic voltammetry (CV) of the polymer films cast onto an indium tin oxide (ITO)‐coated glass substrate exhibited two reversible redox couples at potentials of 0.80–0.87 V and 1.19–1.25 V, respectively, vs. Ag/Ag⁺ in acetonitrile solution. From the combination of the experimental and computational study, we proposed an oxidation mechanism based on molecular orbital (MO) theory, which well explains the CV experimental result. © 2010 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2010     

冰洲石晶体的抛光研究

本文介绍了冰洲石晶体的抛光技术及冰洲石晶体的国内外研究水平。