磺胺类药物pKa值的QSPR研究

采用三维全息原子场作用矢量(three-dimensional holographic vector of atomic interaction field,3DHo VAIF)对31种磺胺类药物进行结构表征,分别采用多元线性回归(MLR)和偏最小二乘回归(PLS)建立磺胺类药物与其p Ka值的定量结构-性质相关(Quantitative Structure-Property Relationship,QSPR)模型.以R(建模相关系数),Rcv(交互检验相关系数),RMSEF(拟合误差)和RMSEP(预测误差)作为衡量模型预测能力的标准,其值分别为0.950,0.926,0.547,1.18(MLR);0.896,0.783,0.595,0.919(PLS).结果表明三维全息原子场作用矢量能较好地表征该类分子的结构信息,所建模型具有良好的稳定性和预测能力;同时也指出了sp3杂化的N原子与sp2杂化的S原子之间的静电作用是影响磺胺类药物p Ka值的重要因素.     

酰肼类抗结核病药物的3D-QSAR研究

采用三维全息原子场作用矢量(3D-HoVAIF)对115个酰肼类抗结核病药物进行定量构效关系(QSAR)研究.运用多元线性回归(MLR)和偏最小二乘回归(PLS)建模,同时采用内部及外部双重验证的办法对所得模型稳定性能进行了深入分析和检验.MLR建模和PLS建模的复相关系数(R2cum)、留一法交互校验复相关系数(Q2LOO)以及外部样本校验复相关系数(Q2ext)分别为0.766、0.663、0.748和0.733、0.614、0.715.结果表明,3D-HoVAIF能较好表征抗结核药物分子结构信息,所建QSAR模型具有良好稳定性和预测能力,为抗结核病药物的研发提供一定的理论基础.     

酰肼类抗结核病药物的3D-QSAR研究

采用三维全息原子场作用矢量(3D-HoVAIF)对115个酰肼类抗结核病药物进行定量构效关系(QSAR)研究。运用多元线性回归(MLR)和偏最小二乘回归(PLS)建模,同时采用内部及外部双重验证的办法对所得模型稳定性能进行了深入分析和检验。MLR建模和PLS建模的复相关系数(Rcum2)、留一法交互校验复相关系数(QLOO2)以及外部样本校验复相关系数(Qext2)分别为0.765、0.663、0.748和0.733、0.614、0.715。结果表明,3D-HoVAIF能较好表征抗结核药物分子结构信息,所建QSAR模型具有良好稳定性和预测能力,为抗结核病药物的研发提供一定的理论基础。     

苯并噁嗪酮衍生物类抗艾滋病药物3D-QSAR研究

采用三维全息原子场作用矢量（3D-HoVAIF）对36个苯并噁嗪酮衍生物类抗艾滋病药物进行定量构效关系（QSAR）研究.运用偏最小二乘回归（partialleast square regression,PLS）建模,同时采用内部及外部双重验证的办法对所得模型稳定性能进行了深入分析和检验.PLS建模的复相关系数(R_cum)、留一法（leave-one-out,LOO）交互校验（cross-validation,CV）复相关系数(Q_CV)和外部样本校验复相关系数(Q_ext)分别为0.906、0.865、0.815.结果表明,3D-HoVAIF能较好表征苯并噁嗪酮衍生物类抗艾滋病药物分子结构信息,因而能建立具有良好稳定性和预测能力的QSAR模型,为抗艾滋病药物的研发提供一定的理论基础.     

三维全息原子场作用失量用于苦味肽QSAR的研究

本文提出利用三维原子场相互作用矢量(3D-VAIF)对苦味二肽分子结构进行表征,并利用逐步回归(SMR)结合多元性性回归(MLR)建立苦味二肽定量构效关系模型,同时采用内外部双重验证的方法检验模型的稳定性。所建模型相关统计参量如下：复相关系数(Rcum2)、留一法（LOO）交互校验复相关系数(Rcv2)和外部样本校验复相关系数（Qext2）分别为0.983、0.934、0.876。结果表明,三维全息原子矢量法能较好的对苦味二肽结构进行表征,优于以往传统的氨基酸描述子。从而可以为新的强活性肽类药物的分子设计和改造提供了指导。     

苯乙基噻唑硫脲衍生物抗艾滋病药物3D-QSAR研究

采用三维全息原子场作用矢量（3D-HoVAIF）对61个苯乙基噻唑硫脲衍生物类抗艾滋病药物进行定量构效关系（QSAR）研究.运用偏最小二乘回归（partial 1east square regression,PLS）建模,同时采用内部及外部双重验证的办法对所得模型稳定性能进行了深入分析和检验.PLS建模的复相关系数(R_cum)、留一法交互校验复相关系数(Q_CV)和外部样本校验复相关系数(Q_ext)分别为0.907、0.878、0.913.结果表明,3D-HoVAIF能较好表征苯乙基噻唑硫脲衍生物抗艾滋病药物分子结构信息,因而能建立具有良好稳定性和预测能力的QSAR模型,为抗艾滋病药物的研发提供一定的理论基础.     

苯并噁嗪酮衍生物类抗艾滋病药物3D-QSAR研究

摘要：采用三维全息原子场作用矢量（3D-HoVAIF）对36个苯并噁嗪酮衍生物类抗艾滋病药物进行定量构效关系(QSAR)研究.运用偏最小二乘回归（partial least square regression, PLS）建模,同时采用内部及外部双重验证的办法对所得模型稳定性能进行了深入分析和检验.PLS建模的复相关系数（Rcum）、留一法（leave-one-out, LOO）交互校验（cross-validation, CV）复相关系数（QCV）和外部样本校验复相关系数（Qext）分别为0.906、0.865、0.815.结果表明,3D-HoVAIF能较好表征类苯并噁嗪酮衍生物抗艾滋病药物分子结构信息,因而能建立具有良好稳定性和预测能力的QSAR模型,为抗艾滋病药物的研发提供一定的理论基础.     

苯乙基噻唑硫脲衍生物类抗艾滋病药物3D-QSAR研究

摘要：采用三维全息原子场作用矢量（3D-HoVAIF）对61个苯乙基噻唑硫脲衍生物类抗艾滋病药物进行定量构效关系(QSAR)研究.运用偏最小二乘回归（partial least square regression, PLS）建模,同时采用内部及外部双重验证的办法对所得模型稳定性能进行了深入分析和检验.PLS建模的复相关系数（Rcum）、留一法（leave-one-out, LOO）交互校验（cross-validation, CV）复相关系数（QCV）和外部样本校验复相关系数（Qext）分别为0.907、0.878、0.913.结果表明,3D-HoVAIF能较好表征苯乙基噻唑硫脲衍生物抗艾滋病药物分子结构信息,因而能建立具有良好稳定性和预测能力的QSAR模型,为抗艾滋病药物的研发提供一定的理论基础.     

三维描述子用于咪唑衍生物类抗艾滋病药物QSAR研究

采用三维全息原子场作用矢量(3D-HoVAIF)对42个5-pheny-l-phenylamino-1H-imidazole 类抗艾滋病药物进行定量构效关系(QSAR)研究。运用偏最小二乘回归(PLS)建模,同时采用内部及外部双重验证的办法对所得模型稳定性能进行了深入分析和检验。PLS建模的复相关系数、留一法交互校验复相关系数和外部样本校验复相关系数分别为0.912、0.847、0.931。结果表明,3D-HoVAIF能较好表征5-pheny-l-phenylamino-1H-imidazole 类抗艾滋病药物分子结构信息,因而能建立具有良好稳定性和预测能力的QSAR模型,为抗艾滋病药物的研发提供一定的理论基础。     

三维全息原子场作用矢量用于苦味二肽QSAR研究

本文利用三维全息原子场作用矢量(3D-Ho VAIF)对苦味二肽分子结构进行表征,并利用逐步回归结合多元线性回归建立苦味二肽定量构效关系模型,同时采用内外部双重验证的方法检验模型的稳定性.所建模型相关统计参量如下:复相关系数(R_(cum)~2)、留一法(LOO)交互验证相关系数(R_(cv)~2)、外部样本验证相关系数(Q_(ext)~2)和均方根误差(RMSE)分别为0.983、0.934、0.876和0.145.结果表明,3D-VAIF能较好地表征苦味二肽结构,优于传统的氨基酸描述子.为强活性肽类药物分子设计和改造提供指导.     

Speckle characteristics of a broad-area VCSEL in the incoherent emission regime

We present a technique to reduce the speckle contrast of a NIR broad-area VCSEL based on the spatially incoherent emission regime that can be obtained when using the proper driving conditions. We evaluate the efficiency of this technique to reduce the speckle contrast by comparing it with the speckle characteristics in multimode emission under cw operation. Depending on the illumination setup, the incoherent emission regime can lead to a strongly reduced speckle contrast down to 1.3%. This is in agreement with estimates of the expected speckle contrast reduction when three contrast reducing effects are taken into account. These low contrast values make the investigated sources attractive for several applications that suffer from speckle noise.     

Structural characterization of ultrathin Cr and Sc films for soft X-ray mirrors

The structure of multilayers of ultrathin scandium (Sc) and chromium (Cr) films has been characterized by means of transmission electron microscopy (TEM). Face centered cubic Sc was found both in magnetron sputtered thin Sc layers on Si(0 0 1) and in Cr/Sc multilayers for soft X-ray mirrors. The single Sc and Cr layers are polycrystalline with randomly oriented grains, while Sc and Cr within the Cr/Sc multilayer show a strong [0 0 1] texture in the deposition direction. From high-resolution images the orientation-relationship at the Cr/Sc interfaces could be deduced as: Sc_[110]//Cr_[100] and Sc_[010]//Cr_[110], which was confirmed by image simulations.     

Optical transmission through an interface between subwavelength slits

This paper studies optical transmission through an interface between two slits with different widths in a sheet composed of an ideal conductor. Such a structure is of potential use in fabricating optical diode and may be the simplest one compared to other designs. Our calculations show that there is a critical wavelength. When the light wavelength is below the critical wavelength, the transmissivity is unidirectional. The expression of the stable transmissivity as a function of the ratio of the widths of the two slits was obtained analytically. Particularly, at the critical wavelength, the transmissivities are zero. This phenomenon has great potential for application in the manufacture of wavelength blockers.     

Grain boundary potential and charge density at grain boundaries of chemically prepared thin silver sulfide films

The grain boundary potential and interface state charge density at the grain boundaries of silver sulfide (Ag₂S) thin films prepared by chemical conversion of cadmium sulfide (CdS) films have been determined from the dc resistance of the material and are found to be sensitive to annealing. A reduction in the grain boundary potential and the grain boundary charge density of the film has been noticed when the source CdS film is annealed at different temperatures prior to chemical conversion. The variation in the grain boundary charge density of the grown Ag₂S film with source annealing temperature has been found to be similar to that of thin cadmium sulfide film, reported earlier. An additional low temperature heat treatment of the sample results in an enhancement in the charge density at the grain boundaries. The change in the silver vacancy and/or oxygen and sulfur content of the films as revealed from the energy dispersive spectra of the films suggests possible role of film composition on the grain boundary charge density.     

三螺旋DNA分子Poly(dT)·Poly(dA)·Poly(dT)碱基振动模式

利用晶格动力学方法计算了三螺旋 DNA分子 poly(d T)· poly(d A)· poly(d T)碱基振动模式 ,并根据势能分布矩阵对碱基振动模式进行了指定。计算的模式频率同拉曼光谱实验相符合     

XYZ particles at Belle

In this paper, I review recent progress in the study of the XYZ particles at Belle. I only focus on studies with charmonium and one or more light mesons in the final states. This covers the X(3872), X(3915),Y(4140), X(4350), and the charged Z states.     

Belle实验观测到新类粲偶素结构

利用在Υ(nS)(n=1,2,4,5)共振态及其附近采集的大量数据,Belle实验测量了末态中含两个矢量粒子的双光子过程γγ→J/ψ和ωJ/ψ.在这两个过程中,发现了两个窄共振结构X(4350)和X(3915).这两个新结构的性质目前尚不清楚,可能是普通粲偶素粒子,也可能是含一对粲夸克和一对轻夸克的四夸克态,或含一对粲夸克和一个激发胶子的混杂态,或是由其他未知的动力学原因造成的奇特结构.Belle同时发现在γγ→J/ψ过程中,不存在显著的Y(4140)的信号,实验结果与将Y(4140)解释为四夸克态的部分理论预期有较大差异.     

Effect of swift heavy ion irradiation on photoluminescence properties of ZnO/PMMA nanocomposite films

We report a study on the SHI induced modifications on structural and optical properties of ZnO/PMMA nanocomposite films. The ZnO nanoparticles were synthesized by the chemical route using 2-mercaptoethanol as a capping agent. The structure of ZnO nanoparticles was confirmed by XRD, SEM and TEM. These ZnO nanoparticles were dispersed in the PMMA matrix to form ZnO/PMMA nanocomposite films by the solution cast method. These ZnO/PMMA nanocomposite films were then irradiated by swift heavy ion irradiation (Ni⁸⁺ ion beam, 100 MeV) at a fluence of 1×10¹¹ ions/cm². The nanocomposite films were then characterized by XRD, UV-vis absorption spectroscopy and photoluminescence spectroscopy. As revealed from the absorption spectra, absorption edge is not changed by the irradiation but the optical absorption is increased. Enhanced green luminescence at about 527 nm and a less intense blue emission peak around 460 nm were observed after irradiation with respect to the pristine ZnO/PMMA nanocomposite film.     

Effect of Ir(pq)2acac doping on CBP in phosphorescence organic light-emitting diodes

Doping is one of the most powerful methods amongst the various performance improvement ways. Doping affects the energy levels of the host layer by the energy level of the dopant. This allows the energy bandgap to be adjusted to a desired level and thus generates light corresponding to that energy level. Alternatively, it can act as an energy barrier between the interfaces to change the flow of carriers. In this study, the voltage dependences of undoped and doped devices were observed. Bis(2-phenylquinoline) iridium(III) (acetylacetonate) (Ir(pq)₂acac) was doped in 4,4′-N, N′-dicarbazole-biphenyl (CBP) as the emission layer. The light intensity changes with the doping concentration, and the efficiency was also studied. When a high voltage was applied, the effect of triplet-triplet annihilation (TTA) adversely affected the electron-hole recombination. We analyzed the optimal operating conditions and the effect of doping concentration on OLEDs.     

The effect of phonon anisotropic scattering on the thermal conductivity of silicon thin films at 300K and 400K

Previous studies have shown that anisotropy in phonon transport exist because of the difference in phonon dispersion relation due to different lattice directions, as observed by a difference in in-plane and cross-plane thermal conductivities. Our current work intends to study the effect of anisotropy scattering on silicon thermal conductivity at 300 K and 400 K. We adopt the Henyey and Greenstein probability density function in our phonon Monte Carlo simulation to investigate the effect of highly forward and backward scattering events. The impact of applying the anisotropy scattering using this approach is discussed in detail. While the forward and backward scattering will increase and decrease thermal conductivity respectively, the extent of the effect is non-linear such that forward scattering has a more obvious effect on thermal conductivity than backward scattering.