碳离子辐射诱导秀丽隐杆线虫生殖细胞凋亡研究

重离子辐射具有独特的深度剂量分布和较高的相对生物学效应,被认为是理想的放疗手段。重离子的生物学效应在径迹形成过程中由多个物理参量共同决定,而这些物理参量和离子入射深度紧密相关,因此明确离子不同入射深度的生物学效应对重离子肿瘤放疗方案的设计和优化有着重要的理论和应用价值。使用兰州重离子研究装置HIRFL-CSRe 终端的碳离子束作为辐射源,以活体模式动物线虫作为实验对象,以线虫生殖细胞的凋亡水平作为生物学检测终点,研究了10 和20 Gy 碳离子辐射在辐射的入口、坪区和峰区的当代生物学效应和对后代个体基因组不稳定性的影响。结果表明:10 和20 Gy 碳离子辐射在三个不同的辐照区域内均显著增加了辐射当代的线虫生殖腺细胞的凋亡水平,并表现出一定的辐射区域和辐射剂量依赖性。同时,辐射诱导的后代个体基因组不稳定性也表现出一定的辐射区域和辐射剂量相关性。Heavy ion irradiation is a perfect means in radio-therapy due to its special depth dose distribution and high relative biological effects. The biological effects of heavy ion irradiation are determined by some major physical parameters, and vary along the tracks of heavy ions. Therefore, it is very significant for the tumor radio-therapy to investigate the biological effects along whole range of heavy ion radiation. In the present study, Caenorhabditis elegans, a model in vivo, was irradiated by carbon ion beams from HCRFL-CSRe, The level of germ cell apoptosis of worms was used as a checking endpoint for DNA damage, the effects of carbon irradiation located in the entrance, plateau and peak regions on the genomic instability of the irradiated worm and their progeny were detected. The results showed that the 10 and 20 Gy of carbon ion radiations led to the increased germ cell apoptosis in irradiated worms and these effects depend on the worm location along the range of carbon ions and the irradiation dosage. The results also suggested that heavy ion irradiation induced the up-regulated genomic instability in their progeny, and might be related to both the irradiation dose and the irradiated location.     

应用CoMFA研究抗菌肽的三维定量构效关系

采用比较分子场分析(CoMFA)方法对抗菌九肽、抗菌十四肽、抗菌十八肽进行三维定量构效关系(3D-QSAR)分析,建立了预测力强的3D-QSAR模型.结果表明,所建立的3D-QSAR模型对三种抗菌肽均有较好的统计学稳定性及预测能力(抗菌九肽:交叉验证系数q~2=0.537,非交叉验证相关系数r~2=0.961,外部样本检验复相关系数Q_(ext)~2=0.883;抗菌十四肽:q~2=0.502,r~2=0.718,Q_(ext)~2=0.645;抗菌十八肽:q~2=0.550,r~2=0.967,Q_(ext)~2=0.989).三维等势图不仅解释了抗菌肽结构与活性的关系,而且为抗菌肽的进一步合成提供了理论依据.     

抗癌性苯并噻唑类衍生物三维定量构效关系研究

应用比较分子场分析法(CoMFA)对一系列抗癌性苯并噻唑类衍生物进行了三维定量构效关系(3D-QSAR)研究，建立了交叉验证的CoMFA模型，并在此基础上建立了非交叉验证的偏最小二乘分析模型．所建最佳模型的交叉验证相关系数为0.642，非交叉验证相关系数为0.976，估算的标准误差S＝0.161,统计方差比F(3;20)＝111.4，表明该模型是合理有效的．同时对该系列抗癌化合物的3D-QSAR进行了深入研究．结果表明，在R取代基的第一个原子上引入吸电子基团或原子，如F等，便可增强与它直接相连的C19的正电荷，从而增强C19ˉ位上处于静电场蓝色区域的原子的正电荷．同时，选择适当体积大小的取代基R，使之落入立体场绿色区域，就能有效地改善这类化合物的抗癌活性．     

定量构效关系研究中图论方法:烷烃13C NMR化学位移

系统研究了图论方法在定量构效(性)关系(QSAR/QSPR)中的应用.本文研究提出了一种新的指数L,并发现它与烷烃¹³C NMR有良好线性相关性.     

HIV蛋白酶抑制剂的定量构效关系研究及其指导下的修饰

HIV蛋白酶是一类用于治疗艾滋病具有潜在价值的关键酶,很多此类酶的抑制剂已经上市.一系列由AHPBA分子的基本骨架进行改造并合成的25个α-羟基β-氨基酸类似物对于HIV蛋白酶具有很高的活性和选择性.我们筛选合适的描述子建立一个二维定量构效关系的模型,模型的均方根误差RMSE=0.09823、相关性系数R=0.97461、F值=30.763、交叉验证的相关系数RCV=0.7071、交叉验证的预测误差平方PRESS=0.588,该模型为HIV蛋白酶抑制剂修饰和设计提供了比较可靠的预测.并且根据“变形钥匙”理论,分别用“杂化肽键”Ψ[CH2NH]、Ψ[CF2NH]、Ψ[COCF2]、替换掉这组类似物中易水解的肽键-CO=NH-,使得这个共轭π键就变成一个较强的单键,变得不易被HIV蛋白酶所水解,从而得到抗AIDS的有效的抑制剂.然后通过原子电荷分布对比、分子对接等方法检验修饰的可能性和合理性.预先设想都在计算结果中得到验证,并且用QSAR模型预测了修饰后分子的活性.     

基于酪氨酸端基的ACE三肽抑制剂定量构效关系研究

固定酪氨酸为端基对ACE三肽抑制剂进行构效关系研究,采用多元线性回归方法,基于不同描述符建立模型,比较模型的可靠性和准确性.结果表明Z描述子建立的模型最好.定量构效关系研究表明ACE抑制三肽第二位氨基酸的电性参数是抑制活性的最大影响因素.     

基于酪氨酸端基的ACE三肽抑制剂定量构效关系研究

固定酪氨酸为端基对ACE三肽抑制剂进行构效关系研究,采用多元线性回归方法,基于不同描述符建立模型,比较模型的可靠性和准确性。结果表明Z描述子建立的模型最好。定量构效关系研究表明ACE抑制三肽第一位氨基酸的疏水性是抑制活性的最大影响因素。     

抗癌新药德氮吡格及其衍生物的定量构效关系

按氢分类的分子电性距离矢量（Hydrogen-association classified molecular electronegafivity-distance vector,H-MEDV）是由4种类型原子间的相互作用得到的一种描述分子二维结构的拓扑描述子.本文根据H-MEDV来研究创新构型抗肿瘤药物德氮吡格（TNBG）及其衍生物活性与其结构之间的关系,利用多元线性回归和逐步回归,建立的4变量模型的相关系数R=0.862.对筛选后建立的模型用留一法交互检验的结果为Rcv=0.713,结果表明模型具有较好的预测能力和稳定性.     

抗癌药物铂络合物构效关系的物理方法研究

本文用Ｘ射线衍射、傅里叶变换红外光谱、差热分析等物理方法研究了抗癌药物铂络合物特性、结构以及构效关系．研究结果表明：ｃｉｓ－［Ｐｔ（ＮＨ３）２Ｃｌ２］属简单斜方晶系,晶格常数ａ＝０．９２２１ｎｍ,ｂ＝０．８７７１ｎｍ,ｃ＝０．６８９０ｎｍ．草酸二氨合铂的结构为斜方晶系,其晶格常数为：ａ１＝１．０７２１ｎｍ,ａ２＝０．６４０２ｎｍ,ａ３＝１．８５７０ｎｍ,并用傅里叶变换红外光谱、差热分析、元素分析等方法对它们理化特性进行了研究     

抗癌药物铂络合物构效关系的物理方法研究

本文用X射线衍射、傅里叶变换红外光谱、差热分析等物理方法研究了抗癌药物铂络合物特性、结构以及构效关系。研究结果表明:cis-[Pt(NH₃)₂Cl₂]属简单斜方晶系,晶格常数a=0.9221nm,b=0.8771nm,c=0.6890nm.草酸二氨合铂的结构为斜方晶系,其晶格常数为:a₁=1.0721nm,a₂=0.6402nm,a₃=1.8570nm,并用傅里叶变换红外光谱、差热分析、元素分析等方法对它们理化特性进行了研究.     

In vivo imaging of cell morphology and cellular processes in Caenorhabditis elegans, using non-linear phenomena

We present the detailed imaging of structures and processes of the nematode Caenorhabditis elegans (C. elegans) using non-linear microscopy. Complementary information about the anatomy of the nematode was collected by implementing a combination of two photon excitation fluorescence (TPEF), second and third harmonic generation (SHG and THG) image contrast modes on the same microscope. Three-dimensional (3D) reconstructions of TPEF, SHG and THG images were also performed. Moreover, THG imaging technique has been tested as a potential, novel, non-destructive diagnostic tool for monitoring cellular processes in vivo, such as neuronal degeneration.     

Reaction Mechanism of CO2 with Choline-Amino Acid Ionic Liquids: A Computational Study

Carbon capture and sequestration are the major applied techniques for mitigating CO2 emission. The marked affinity of carbon dioxide to react with amino groups is well known, and the amine scrubbing process is the most widespread technology. Among various compounds and solutions containing amine groups, in biodegradability and biocompatibility perspectives, amino acid ionic liquids (AAILs) are a very promising class of materials having good CO2 absorption capacity. The reaction of amines with CO2 follows a multi-step mechanism where the initial pathway is the formation of the C−N bond between the NH2 group and CO2. The added product has a zwitterionic character and can rearrange to give a carbamic derivative. These steps of the mechanism have been investigated in the present study by quantum mechanical methods by considering three ILs where amino acid anions are coupled with choline cations. Glycinate, L-phenylalanilate and L-prolinate anions have been compared with the aim of examining if different local structural properties of the amine group can affect some fundamental steps of the CO2 absorption mechanism. All reaction pathways have been studied by DFT methods considering, first, isolated anions in a vacuum as well as in a liquid continuum environment. Subsequently, the role of specific interactions of the anion with a choline cation has been investigated, analyzing the mechanism of the amine–CO2 reaction, including different coupling anion–cation structures. The overall reaction is exothermic for the three anions in all models adopted; however, the presence of the solvent, described by a continuum medium as well as by models, including specific cation- -anion interactions, modifies the values of the reaction energies of each step. In particular, both reaction steps, the addition of CO2 to form the zwitterionic complex and its subsequent rearrangement, are affected by the presence of the solvent. The reaction enthalpies for the three systems are indeed found comparable in the models, including solvent effects.     

Theoretical study on K, L, and M X-ray transition energies and rates of neptunium and its ions

The transition energies and electric dipole （El） transition rates of the K, L, and M lines in neutral Np have been theoretically determined from the MultiConfiguration Dirac-Fock （MCDF） method. In the calculations, the contributions from Breit interaction and quantum electrodynamics （QED） effects （vacuum polarization and self-energy）, as well as nu- clear finite mass and volume effects, are taken into account. The calculated transition energies and rates are found to be in good agreement with other experimental and theoretical results. The accuracy of the results is estimated and discussed. Furthermore, we calculated the transition energies of the same lines radiating from the decaying transitions of the K-, L-, and M-shell hole states of Np ions with the charge states Np1＋ to Np6＋ for the first time. We found that for a specific line, the corresponding transition energies relating to all the Np ions are almost the same; it means the outermost electrons have a very small influence on the inner-shell transition processes.     

Study on B → φK * and B d → φK S decays in a flavor changing Z′ model

We study the polarization anomaly of the B _d → φK ^*0 decay and the time-dependent CP asymmetry S _φKS of the B _d → φK _S decay in a Z′ model associated with flavor changing neutral currents at the tree level. We obtain the results of 0.0113 < ξ < 0.0127 and 0.0226 < ξ < 0.0255 for the two decay processes when setting ξ _LL = ξ _RL = ξ _LR = ξ _RR = ξ, ξ _LL = ξ _RL = ξ, and ξ _LR = ξ _RR = 0, respectively. These results are consistent with the constraints and assumptions on the model parameters in some references. Supported by the National Natural Science Foundation of China (Grant No. 10575029), the Natural Science Foundation of Henan Province of China (Grant No. 0611050300), the Natural Science Foundation of Henan Provincial Educational Committee (Grant No. 2007140013), and the High-qualified Talents Scientific Research Startup Foundation of Nanyang Normal University (Grant No. nytc2006k92)     

快离子导体AgxTiS2中Ag+离子－空位的二维基态结构与能量性质研究

根据Ag⁺离子-空位的二维有序结构建立了三维晶胞模型.采用局域密度近似下的平面波赝势方法,对有序Ag_xTiS₂(x=0,1/4,1/3,1/2,2/3,3/4,1)系列进行了几何结构优化和总能量计算,并与Li_xTiS₂系列进行了对比研究.有序Ag_xTiS₂系统的晶格参量增量Δa_{关键词： x}TiS₂')" href="#">Ag_xTiS₂ 有序—无序相变 离子扩散 第一性原理计算     

过渡族金属替代元素M对YFe11M系统的磁性质的影响

基于密度泛函理论(DFT),采用线性缀加平面波展式结合改进的局域轨道方法(APW+lo),对具有ThMn₁₂结构的永磁材料YFe₁₁M(M=Sc,V等)的结构和磁性进行了计算和分析.探讨了过渡族金属替代元素M在YFe₁₁M中系统的最佳可能占位.讨论了不同替代元素M对YFe₁₁M系统的磁性质的影响. 关键词： 11M')" href="#">YFe₁₁M 密度泛函 晶体结构 磁矩     

Effects of static magnetic fields on Escherichia coli

This paper represents the study of the biological effects of static magnetic fields (SMFs) on Escherichia coli (E. coli). The bacterial strain E. coli was exposed to SMFs in order to test its viability (evaluated by the number of colony-forming units (CFU)). In this study, we measured the dependence of CFU on the duration of exposure, on the treatment temperature T and on the value of the magnetic field induction B. The results showed that the number of CFU decreased with longer exposure time and higher treatment temperature (from 25 °C to 40 °C), whereas multiple extreme values of number of CFU were obtained when the induction B changed. In order to explain the results, transmission electron microscopy (TEM) and scanning electron microscopy (SEM) were used to investigate the morphology of the cells. We found obvious cell surface damage when the cells were exposed to SMFs.     

Co3+离子自旋态对六方相LaCoO3的低指数晶面稳定性影响的密度泛函理论研究

By the first-principles calculations,most studies indicated that the (11102)-CoO₂ termination of LaCoO₃ cannot be stabilized,which disagrees with the experimental observation.Besides the crystal structure,we found that the spin states of Co³⁺ ions could affect surface stability,which previously were not well considered.By examining the different states of Co³⁺ ions in hexagonal-phase LaCoO₃,including low spin,intermediate spin,and high spin states,the surface grand potentials of these facets are calculated and compared.The results show that the spin states of Co³⁺ ions have an important influence on stability of the LaCoO₃ facets.Different from the previous results,the stability diagrams demonstrate that the (11102)-CoO₂ termination can stably exist under O-rich condition,which can get an agreement with the experimental ones.Furthermore,the surface oxygen vacancy formation energies (E_Ov) of stable facets are computed in different spin states.The E_Ov of these possible exposed terminations strongly depend on the spin state of Co³⁺ ions:in particular,the E_Ov of the HS states is lower than that of other spin states.This indicates that one can tune the properties of LaCoO₃ by directly tuning the spin states of Co³⁺ ions.     

Magnetic properties of Mn-doped GaN with defects: ab-initio calculations

According to first-principles density functional calculations,we have investigated the magnetic properties of Mn-doped GaN with defects,Ga 1-x-y V Gx Mn y N 1-z-t V Nz O t with Mn substituted at Ga sites,nitrogen vacancies V N,gallium vacancies V G and oxygen substituted at nitrogen sites.The magnetic interaction in Mn-doped GaN favours the ferromagnetic coupling via the double exchange mechanism.The ground state is found to be well described by a model based on a Mn 3+-d 5 in a high spin state coupled via a double exchange to a partially delocalized hole accommodated in the 2p states of neighbouring nitrogen ions.The effect of defects on ferromagnetic coupling is investigated.It is found that in the presence of donor defects,such as oxygen substituted at nitrogen sites,nitrogen vacancy antiferromagnetic interactions appear,while in the case of Ga vacancies,the interactions remain ferromagnetic;in the case of acceptor defects like Mg and Zn codoping,ferromagnetism is stabilized.The formation energies of these defects are computed.Furthermore,the half-metallic behaviours appear in some studied compounds.     

Ab initio study of the chemical states of water on Cr2O3(0 0 0 1): From the isolated molecule to saturation coverage

The reactivity of the (0 0 0 1)-Cr–Cr₂O₃ surface towards water was studied by means of periodic DFT + U. Several water coverages were studied, from 1.2H₂O/nm² to 14.1H₂O/nm², corresponding to ¼, 1, 2 and 3 water/Cr at the (0 0 0 1)-Cr₂O₃ surface, respectively. With increasing coverage, water gradually completes the coordination sphere of the surface Cr atoms from 3 (dry surface) to 4 (1.2 and 4.7H₂O/nm²), 5 (9.4H₂O/nm²) and 6 (14.1H₂O/nm²). For all studied coverages, water replaces an O atom from the missing above plane. At coverages 1.2 and 4.7H₂O/nm², the Cr–O_s (surface oxygen) acid–base character and bond directionality govern the water adsorption. The adsorption is molecular at the lowest coverage. At 4.7H₂O/nm², molecular and dissociative states are isoenergetic. The activation energy barrier between the two states being as low as 12 kJ/mol, allowing protons exchanges between the OH groups, as evidenced by ab inito molecular dynamics at room temperature. At coverages of 9.4 and 14.1H₂O/nm², 1D- (respectively, 2D-) water networks are formed. The resulting surface terminations are –Cr(OH)₂ and –Cr(OH)₃– like, respectively. The increased stability of those terminations as compared to the previous ones are due to the stabilization of the adsorbed phase through a H-bond network and to the increase in the Cr coordination number, stabilizing the Cr (t_2g) orbitals in the valence band. An atomistic thermodynamic approach allows us to specify the temperature and water pressure domains of prevalence for each surface termination. It is found that the –Cr(OH)₃-like, –Cr(OH)₂ and anhydrous surfaces may be stabilized depending on (T, P) conditions. Calculated energies of adsorption and OH frequencies are in good agreement with published experimental data and support the full hydroxylation model, where the Cr achieves a 6-fold coordination, at saturation.