Application of quantitative structure-activity relationship to the determination of binding constant based on fluorescence quenching

Quantitative structure-activity relationship (QSAR) model was used to predict and explain binding constant (log K) determined by fluorescence quenching. This method allowed us to predict binding constants of a variety of compounds with human serum albumin (HSA) based on their structures alone. Stepwise multiple linear regression (MLR) and nonlinear radial basis function neural network (RBFNN) were performed to build the models. The statistical parameters provided by the MLR model (R²=0.8521, RMS=0.2678) indicated satisfactory stability and predictive ability while the RBFNN predictive ability is somewhat superior (R²=0.9245, RMS=0.1736). The proposed models were used to predict the binding constants of two bioactive components in traditional Chinese medicines (isoimperatorin and chrysophanol) whose experimental results were obtained in our laboratory and the predicted results were in good agreement with the experimental results. This QSAR approach can contribute to a better understanding of structural factors of the compounds responsible for drug-protein interactions, and can be useful in predicting the binding constants of other compounds.     

侧面预电离氟化氪激光器研制

采用侧面紫外火花隙自动预电离代替小极上小孔预电离，使放电泵浦氟化氪激光器的主放电均匀性大为改善。输出激光能量由１４０ｍＪ提高到２５０ｍＪ，增益区光能密度为２．３Ｊ／１，同时电极寿命和气体寿命也大为提高。     

Dynamic relaxation process of a 3D super crystal structure in a Cu:KTN crystal

In this Letter,we report the existence and relaxation properties of a critical phenomenon on called a 3D super crystal that emerges at T=TC?3.5℃,that is,in the proximity of the Curie temperature of a Cu:KTN sample.The dynamics processes of a 3D super crystal manifest in its formation containing polarized nanometric regions and/or polarized clusters.However,with strong coupling and interaction of microcomponents,the characteristic relaxation time measured by dynamic light scattering demonstrates a fully new relaxation mechanism with a much longer relaxation time.As the relaxation mechanism of a relaxator is so-far undetermined,this research provides a novel perspective.These results can help structure a fundamental theory of ferroelectric relaxation.     

大视场反射式施密特光学系统设计与检测

大视场、低成本、高性能天文望远镜是当前研究和开发的热点。基于像差平衡原理,在正入射施密特矫正板基础上推导出斜入射反射式施密特矫正板方程,针对焦距1 700 mm,成像视场角4°,波段为0.4 μm～0.9 μm,F数为4.25的光学系统,求解出施密特矫正板方程,并作为初始结构参数代入Zemax软件进一步优化。设计结果表明,在全视场范围内,该系统在奈奎斯特频率100 lp/mm处的调制传递函数MTF大于0.35,畸变小于2.5%,成像质量达到了衍射极限。优化设计后施密特矫正板与最近球面最大偏差为0.005 mm,采用特制的补偿器结合干涉仪可完成面形高精度检测。该施密特系统的设计为大视场、宽波段天文望远镜的开发提供了参考。     

Modified Gerchberg–Saxton (G-S) Algorithm and Its Application

The Gerchberg–Saxton (G-S) algorithm is a phase retrieval algorithm that is widely used in beam shaping and optical information processing. However, the G-S algorithm has difficulty obtaining the exact solution after iterating, and an approximate solution is often obtained. In this paper, we propose a series of modified G-S algorithms based on the Fresnel transform domain, including the single-phase retrieval (SPR) algorithm, the double-phase retrieval (DPR) algorithm, and the multiple-phase retrieval (MPR) algorithm. The analysis results show that the convergence of the SPR algorithm is better than that of the G-S algorithm, but the exact solution is not obtained. The DPR and MPR algorithms have good convergence and can obtain exact solutions; that is, the information is recovered losslessly. We discuss the security advantages and verification reliability of the proposed algorithms in image encryption. A multiple-image encryption scheme is proposed, in which n plaintexts can be recovered from n ciphertexts, which greatly improves the efficiency of the system. Finally, the proposed algorithms are compared with the current phase retrieval algorithms, and future applications are discussed. We hope that our research can provide new ideas for the application of the G-S algorithm.     

First-principles prediction of the electronic and magnetic properties of nitrogen-doped ZnO nanosheets

The electronic and magnetic properties of N-doped ZnO nanosheets are investigated by density functional theory using local spin density approximation. The results show that in an isolated N-doped ZnO nanosheet, there is a clear spontaneous polarization of N 2p state with a magnetic moment 1.0 μ_B/N. We also find that the doped nitrogen atoms in ZnO nanosheets have a clustering tendency with ferromagnetic coupling between them, and thus a high room-temperature ferromagnetic nature is expected. The ferromagnetic coupling in N-doped ZnO nanosheets can be attributed to the hole-mediated double-exchange mechanism through strong p–d interaction between nitrogen and zinc atoms.     

The design and artificial realization of a controller of pulse coupling feedback

In this paper a controller of pulse coupling feedback (PCF) is designed to control chaotic systems. Control principles and the technique to select the feedback coefficients are introduced. This controller is theoretically studied with a three dimensional (3D) chaotic system. The artificial simulation results show that the chaotic system can be stabilized to different periodic orbits by using the PCF method, and the number of the periodic orbits are 2ⁿ× 3^mp (n and m are integers). Therefore, this control method is effective and practical.     

多路段元胞自动机交通流模型

在经典单路段元胞自动机交通流模型的基础上,将多个路段视为一个道路系统,提出并研究了多路段条件下的交通流问题.针对多路段道路的特点,通过引入车辆流入规则、路口随机慢化规则和路口车辆流入规则,控制车辆从上一路段流入下一路段.首先提出了"汽车池"的概念,来控制每一路口车辆的流入;然后通过路口随机慢化,来模拟路口对交通的影响;最后,当车辆离开时,依直行率进入下一路段,实现车流的继续流动.同时,通过数值模拟,仿真了不同条件下的交通情况,对重要参数进行了研究.结果表明,出现了混合流这一新的现象,拥堵地段与非拥堵地段间存在明显的界限.拥堵往往最先从路口开始,然后蔓延到整个路段.多路段道路还存在临界突变的特性.随着车辆流入概率的增大,路口对平均速度和车流密度的影响愈加明显.当流入概率超过一定阈值时,车辆缓慢地增加也会引起整体道路通行能力的迅速下降.     

The electronic and magnetic properties with intrinsic defects in ZnO nanosheets: First-principles prediction

Using full-potential linearized augmented plane wave (FLAPW) method, we investigated the effects of intrinsic vacancies on electronic and magnetic properties in graphene-like ZnO nanosheets. The results show that the oxygen vacancy (V_O) has no influence on magnetism in ZnO nanosheet, whereas the Zn vacancy (V_Zn) lead to spin polarization of the nanostructures with a total magnetic moment of 2.0μ_B due to O-2p and Zn-3d hybridization. When the distance of two V_Zn defects increases to 6.499 Å, the system shows an intriguing half-metallic character with 100% spin-polarized carriers due to O(2p)–Zn(3d)–O(2p) coupling chain between two V_Zn defects.