Late‐Stage Peptide Diversification by Bioorthogonal Catalytic CH Arylation at 23 °C in H2O

The step‐economical late‐stage diversification of tryptophan‐containing peptides was accomplished through chemo‐ and site‐selective palladium‐catalyzed C?H arylation under exceedingly mild reaction conditions. Thus, the C?H functionalization occurred efficiently at 23 °C with a catalyst loading as low as 0.5 mol %, and/or in H₂O.     

Square function estimates on layer potentials for higher‐order elliptic equations

In this paper we establish square‐function estimates on the double and single layer potentials for divergence form elliptic operators, of arbitrary even order 2m , with variable t‐independent coefficients in the upper half‐space. This generalizes known results for variable‐coefficient second‐order operators, and also for constant‐coefficient higher‐order operators.     

后负荷对心室压力—容积关系的影响

本文利用一种心室分析模型，对心室后负荷，用更符合循环生理实际的非对称Ｔ型管模型替代三元件的Ｗｅｓｔｅｒｈｏｆ模型，在此基础上研究心室压力－容积关系随后负荷的变化情况发现收缩末期的心室压力－容积关系基本上不随后负荷的改变而改变。     

Repair of a Plate with a Circular Hole by Applying a Patch

The stressed state of a thin elastic infinite plate with a circular hole covered by a circular patch of a greater radius is considered. The center of the hole coincides with the center of the patch. The patch is attached to the plate along its entire boundary. Stresses are prescribed at infinity on the plate and at the hole boundary. Complex Muskhelishvili potentials are found by the method of power series, and the behavior of stresses on the patch–plate interface and at the hole boundary is studied.     

Active sound control in composite regions

In active sound control, noise shielding of a target region is achieved via additional sources (called controls) situated at the perimeter of the region. The sources protect the target region by adjusting the acoustic field near the boundary of the region. In the present paper a numerical model of active sound control based on surface potentials in 3D bounded composite regions is numerically studied. In the composite region setup, it is required that the regions be shielded from noise while allowing admissible sound that is generated in the shielded regions to be preserved. The admissible sound is usually required to propagate freely inside the protected regions or in a (selective) predetermined pattern. The adjusting approach used here does not require any knowledge of the sound sources or the properties of the propagation medium in order to obtain the controls. Moreover, the approach differs sharply from some other approaches where the detailed knowledge of the sound sources and the propagation medium is required. For the first time, numerical test cases involving both free communication and predetermined communication pattern between the regions in three dimensions are considered. In all test cases, these regions are effectively shielded from the noise while any present admissible sound is preserved. In addition, selective propagation of the admissible sound between the regions is enforced. The effect of the number of controls on their operation is also studied. Whether admissible sound is present or not, the level of noise cancellation decreases linearly as fewer controls are used. In addition to the increase in size of the interference zone, the controls become individually distinguishable.     

SDOCK: a global protein-protein docking program using stepwise force-field potentials

Fast Fourier transform (FFT) method limits the forms of scoring functions in global protein-protein docking. On the other hand, force field potentials can effectively describe the energy hyper surface of biological macromolecules. In this study, we developed a new protein-protein docking program, SDOCK, that incorporates van der Waals attractive potential, geometric collision, screened electrostatic potential, and Lazaridis-Karplus desolvation energy into the scoring function in the global searching process. Stepwise potentials were generated from the corresponding continuous forms to treat the structure flexibility. After optimization of the atom solvation parameters and the weights of different potential terms based on a new docking test set that contains 142 cases with small or moderate conformational changes upon binding, SDOCK slightly outperformed the well-known FFT based global docking program ZDOCK3.0. Among the 142 cases tested, 52.8% gave at least one near-native solutions in the top 100 solutions. SDOCK was also tested on six blind testing cases in Critical Assessment of Predicted Interactions rounds 13 to 18. In all six cases, the near-native solutions could be found within the top 350 solutions. Because the SDOCK approach performs global docking based on force-field potentials, one of its advantages is that it provides global binding free energy surface profiles for further analysis. The efficiency of the program is also comparable with that of other FFT based protein-protein docking programs. SDOCK is available for noncommercial applications at http://mdl.ipc.pku.edu.cn/cgi-bin/down.cgi.     

核壳结构聚丙烯酸酯抗冲改性剂的合成及粒径控制

采用预乳化多步种子乳液聚合法合成聚丙烯酸酯类聚合物(ACR)胶乳,实验得出种子乳液用量与聚丙烯酸丁酯粒径之间的关系,实现对胶乳粒子粒径的控制;对反应中影响粒子粒径的因素做了分析,以此确定最佳反应条件为:温度为65℃;乳化剂:十二烷基硫酸钠和聚氧乙烯基醚硫酸钠摩尔比为4/3,乳化剂用量为0.9％,单体固含量30％～37％...     

Yukawa potentials in systems with partial periodic boundary conditions. II. Lekner sums for quasi-two-dimensional systems

Yukawa potentials may be long-ranged when the Debye screening length is large. In computer simulations, such long-ranged potentials have to be taken into account with convenient algorithms to avoid systematic bias in the sampling of the phase space. Recently, we provided Ewald sums for quasi-two-dimensional systems with Yukawa interaction potentials [J. Chem. Phys. 126, 056101 (2007); Molec. Phys. paper I of this series]. Sometimes, Lekner sums are used as an alternative to Ewald sums for Coulomb systems. In the present work, we derive the Lekner sums for quasi-two-dimensional systems with Yukawa interaction potentials and we give numerical tests for practical implementations. The main result of this paper is to emphasize that Lekner sums cannot be considered as an alternative to Ewald sums for Yukawa potentials. As a conclusion to this work: Lekner sums should not be used for quasi-two-dimensional systems with Yukawa interaction potentials.