Combinatorial chemistry and high-throughput screening in drug discovery: Different strategies and formats

Different strategies for the discovery of novel leadsinteracting with therapeutically relevant targets are thoroughlypresented and discussed, using also three recent examples.Emphasis is given to approaches which do not require extensiveresources and budgets, but rather prove how cleverness andcreativity can provide active compounds in drug discovery.     

Screening Breakdown in a Plasma by Two Laser Fields and Strong DC Magnetic Field

The effective static dielectric constant of an electron plasma system in the simultaneous presence of two electromagnetic waves and a strong DC magnetic field is calculated. It is found that as the difference Δω of the two electromagnetic wave frequencies matches the plasma frequency ω_ρ a breakdown in screening occurs thereby increasing the plasma heating rate via the external fields due to inverse Bremmstrahlung. An application is made by considering the typical parameters of a hot plasma. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

6s and 8d state self-energy for hydrogen-like ions and new results on the self-energy screening

We use a recently published method for the renormalization of the self-energy to calculate the self-energy of 6s and 8d levels to all orders in Zα. We demonstrate the accuracy of the method and its potential for high-n, low-Z applications. We also show that this method is perfectly suited for the evaluation of the two-electron self-energy (self-energy screening). For the first time, evaluation of the screening of the 1s electron by a second one in either the 1s,2s, 2p_1/2 or 2p_3/2 shells has been performed, for 30 ⩽ Z ⩽92. This revised version was published online in July 2006 with corrections to the Cover Date.     

Sum rules and perfect screening conditions for the one-component plasma

First we show, from the BBGKY hierarchy and under exponential clustering assumption, that the three-dimensional one-component plasma obeys the compressibility sum rule which links the compressibility to the fourth moment of the two-point correlation function. Then it is proved that the first equation of the hierarchy is equivalent to the known value of the correlation function of momentum current and density. Finally we are concerned with the energy density, its definition, and its correlation with the numerical density and with itself.     

半绝缘GaAs光电导开关产生太赫兹波电场屏蔽效应的二维Monte Carlo模拟

利用Ensemble-Monte Carlo模拟方法，对不同实验条件下半绝缘GaAs(SI-GaAs)光电导开关作为偶极辐射天线在辐射太赫兹电磁波(太赫兹波)中体内电场的分布以及空间电荷屏蔽效应对太赫兹波辐射的影响进行了模拟.载流子的时域空间电场分布表明:用高能量激光脉冲触发低压偏置的GaAs开关，空间电荷屏蔽是限制太赫兹波辐射功率的一个重要因素，并且空间电荷屏蔽能够引起太赫兹波呈现双极性.当高能量飞秒激光脉冲以全电极间隙触发大孔径光电导天线时，空间电荷电场屏蔽效应对太赫兹波的影响不大. 关键词： 光电导开关 Ensemble-Monte Carlo模拟 辐射场屏蔽 空间电荷屏蔽     

Diversity management for efficient combinatorial optimization of materials

We describe the issues of evolutionary library design in the frame of Material and Catalyst discovery. Concepts of diversity management on material library to enhance the efficiency of the optimization are proposed. The diversity monitoring is implemented by two different approaches. The first deals with a dynamic monitoring of mutation and crossover rates whereas the second involves a selection step based on sample “distance”. Simulations of optimization are performed on a surface response which is designed to mimic realistic data. Algorithm performances are compared in terms of both efficiency and reliability.     

有外加电源的串联光折变晶体回路中的独立空间全息-哈密顿屏蔽孤子对

在由两块垂直于光轴两端面镀上电极的光折变晶体和一个外加电源组成的串联光折变晶体回路中, 在适当的条件下可以形成独立空间全息-哈密顿屏蔽孤子对. 这种孤子对共有四种类型:明-明、暗-暗、明-暗以及暗-明. 当入射光束的空间展宽尺寸远小于晶体宽度时, 孤子对中的哈密顿暗孤子可以通过光感应电流影响另一个孤子, 而哈密顿明孤子和全息孤子则不能影响另一孤子.     

单行载流子光电探测器中空间电荷屏蔽效应理论分析和实验研究

本文优化设计和外延生长了一种单行载流子(UTC)光电探测器有源区结构,并且采用微电子工艺制备了台面尺寸为30μm的UTC光电探测器.同时,采用了漂移-扩散模型对该有源区结构进行了理论模拟,从载流子浓度和空间电场角度重点分析研究了空间电荷屏蔽效应对UTC光电探测器直流饱和特性影响的物理机理.UTC光电探测器理论模拟结果与实测数据基本相符.     

有外加电源的串联光折变晶体回路中的独立空间全息-哈密顿屏蔽孤子对

在由两块垂直于光轴两端面镀上电极的光折变晶体和一个外加电源组成的串联光折变晶体回路中, 在适当的条件下可以形成独立空间全息-哈密顿屏蔽孤子对. 这种孤子对共有四种类型:明-明、暗-暗、明-暗以及暗-明. 当入射光束的空间展宽尺寸远小于晶体宽度时, 孤子对中的哈密顿暗孤子可以通过光感应电流影响另一个孤子, 而哈密顿明孤子和全息孤子则不能影响另一孤子.     

光谱分布可调光源的LED筛选研究

针对LED光谱分布可调光源对LED寿命以及光谱一致性的要求,对可见光和近红外波段的29种LED分别进行200 h的电流加速老化试验,并提出LED光谱一致性筛选算法。老化试验结果表明:峰值波长为385 nm、400 nm 和420 1 nm 3种LED的辐射通量平均衰减分别为24.8 %、10.7 %和25.6 %,不能用于LED光谱分布可调光源;剩余的26种LED的辐射通量平均衰减量均低于3.5 %,可作为光谱分布可调光源的内部光源。LED光谱一致性筛选算法以LED光谱数据为基础,计算同类LED间的相对光谱偏差,26种LED的相对光谱偏差均小于4.5 %,保证了所筛选出LED的光谱一致性。     

Dynamic color screening in a classical quark plasma

Screening of a moving infinite color sheet source is examined in a quark plasma at finite temperature. The classical chromohydrodynamic equations for quarks are integrated, to obtain profiles for quark current density, which in turn are used to solve the SU(2) Yang-Mills equations numerically. This provides a classical but non-perturbative treatment for the screening of a moving source in quark plasma. The results show two interesting features. We observe that if the test source is at rest the screening does not depend on the color dynamics and the behavior is very similar to that in Coulomb plasma. When the test source is moving with non-relativistic velocity the non-abelian features manifest themselves by weakening the screening and also by exhibiting an oscillatory profile with distance.     

整体柱-金复合基底的制备及其在色素SERS检测的应用

研究工作主要以多孔整体柱材料作为SERS基底,赤藓红作为研究对象,通过调整不同实验条件获得最佳SERS增强效果,其中包括体系酸碱度及混合时间等,最终选取了最佳pH值5.06,混合时间25 min。对比了其与传统金胶基底的增强效果,利用该实验条件将整体柱基底应用于SERS检测色素赤藓红,对不同浓度的赤藓红样品进行SERS检测,对赤藓红的的检测限可达到0.1 μg·mL-1。该方法利用了金纳米粒子在整体柱介孔材料的有效负载,形成的结构有利用SERS信号的增强,并且具有制作简单,稳定性好等特点,为SERS技术应用于违禁添加色素的快速筛查提供了有利的理论基础。     

压力及屏蔽对无限深量子阱中施主结合能的影响

对GaAs/Al_xGa_1-xAs和GaN/Al_xGa_1-xN无限深量子阱系统,考虑压力及屏蔽效应,利用变分方法数值计算这两种系统中的杂质态结合能。给出了结合能随阱宽和压力的变化关系,同时讨论了有无屏蔽时的区别。结果表明,结合能随压力增大而增大,随阱宽增大而减小;屏蔽效应随着压力的增加而增加,并且显著降低了杂质态的结合能。     

Absence of screening in certain lattice gauge and plasma models

We discuss some Abelian lattice gauge models of the noncompact variety, including models of relativistic and nonrelativistic plasmas. For all these models we show absence of exponential clustering for some observables in some domains in parameter space. We comment on the physical meaning of these results, in particular with respect to Debye screening of static electric charges.     

Onsager molecules for the Yukawa potentials: Screening potentials and the Jancovici coefficient in strongly coupled electron-screened plasmas

Jancovici derived the exactr ² term in the expansion of the screening potential of the one-component plasma (OCP) around r = 0, which led to much improved analysis of the simulation data, but the correspondingly important term has never been calculated for electron-screened plasmas. The Onsager molecule approach provides the strong-coupling-limit result for the OCP screening potentials, features the exact Jancovici r2 term, and gives a comprehensive physical picture of the structure of strongly coupled plasmas. It is used here to derive the Strong-coupling screening potentials of electron-screened plasmas represented by the Yukawa potentials and, in particular, the corresponding Jancovicir ² term. On sabbatical leave from the Nuclear Research Center Negev, P.O. Box 9001, Beer-Sheva, 84190, Israel.     

The role of combined electron-deuteron screening ind-d fusion in metals

We propose that thed-d fusion rate in palladium can be enhanced by the combined screening of the electrostatic interactions by the itinerant deuterons and the conduction electrons. The model assumes that, under certain conditions, deuterium exists as a D⁺ ion in palladium. The combined screening by electrons and the D⁺ ions (deuterons) is found to be more effective than that due to electrons alone. The calculated values of thed-d fusion rates, considering screening, for composition PdD at 300 K are 10⁻¹⁶ s⁻¹ and 10⁻¹⁴ s⁻¹ for D ₂ ⁺ ion and D₂ molecule respectively. These values lie in the range suggested by the recent electrochemical experiments.     

一种推广的Grassberger-Rosenbluth方法以及线性高分子溶液中屏蔽效应的模拟

我们将Grassberger提出的模拟单个自回避行走的删减-扩充Rosenbluth（pruned-enriched Rosenbluth）方法（GR方法）推广应用到模拟多个回避行走,为了方便这里简称为扩展GR（extended GR,E-GR）方法.用E-GR方法模拟研究了线性高分子溶液中的屏蔽效应.结果表明屏蔽效应是溶液中其他链的单体的关联行为,即屏蔽效应不仅取决于溶液浓度,还强烈依赖于其他链的长度.模拟得出的屏蔽行为与已有的实验结果以及自洽场的结论一致.上述结果也表明了E-GR方法的有效性,并可以预期能够用于高分子溶液的其他物理性质的研究. 关键词： 排除体积效应 屏蔽效应 自回避行走 线性高分子