外电场下应变量子阱中电子与空穴的本征态

考虑自发与压电极化引起的内建电场,自由电子-空穴气屏蔽效应和外加电场,基于常微分数值计算,自洽求解电子与空穴的薛定谔方程和泊松方程以获得基态能级。以典型的GaN/A lxGa1-xN纤锌矿氮化物应变量子阱为例,通过数值求解,得到电子与空穴的本征基态能和相应本征波函数。计算结果表明:沿量子阱生长方向所施加的外加电场将抵消阱中内建电场的作用,阱结构的弯曲程度略显平缓,使电子(空穴)本征波函数逆(顺)着外电场方向移动,且均向阱中心移动,波峰峰值增加,隧穿几率减小;在固定外电场情况下,电子与空穴基态能级随阱宽的增加而减小,随掺杂组分的增加而增加,表明外加电场对内建电场有所削弱以及量子限制作用对电子(空穴)基态能有显著的影响。     

空气中空心阴极不同放电模式下的发光特性

为了进一步揭示空心阴极放电中放电模式的转换机制,特别是空心阴极放电过程中自脉冲的形成机理,利用柱型空心阴极放电结构,在空气环境下研究了放电处于不同模式时的发光特性。测量得到了不同放电模式下的伏安特性曲线、放电发光图像、自脉冲阶段的脉冲波形等。实验结果表明随着放电电流的增加放电分为汤生放电模式、自脉冲放电模式、正常辉光放电模式和反常辉光放电模式。虽然所用电源为直流电源,但在自脉冲放电阶段电流和电压随时间呈周期性变化。实验结果表明在不同的放电模式下具有不同的发光特性。在由汤生放电转换为自脉冲放电模式和由自脉冲模式转换为正常辉光放电模式过程中,放电腔的径向中心处和轴向孔口附近均存在光强的突变。实验同时在200～700 nm范围内测量得到了不同电流时的发射光谱。结果表明发射光谱主要集中在330～450 nm,主要包括氮分子的第二正带系(C3Π_u→B3Π_g )和氮分子离子的第一负带系（B2Σ+_u→X2Σ+_g）。其中氮分子离子第一负带系具有较强的发射光谱。由于B2Σ+_u激发电位较高,因此该谱带较强发射光谱的存在表明空心阴极放电较其他放电形式更容易获得高激发态粒子和高能量电子。在650～700 nm附近存在一弱的发光谱带,主要为氮分子的第一正带发射谱（B3Π_g→A3Σ+_u）。在此基础上根据双原子光谱发射理论,结合氮分子第二正带系的三组顺序组带：Δν=-1,-2和-3,利用玻尔兹曼斜率法计算得到了不同放电模式下氮气的分子振动温度。结果表明在实验电流范围内分子振动温度在3 300 K左右,随着电流的增加而升高,并且在自脉冲消失时存在一突变迅速增强。由于电子能量、电子密度与分子振动温度密切相关,因此该结果也表明随着放电电流的增加电子平均能量和电子密度不断增加,当脉冲消失时,电子平均能量和电子密度出现跃变升高。最后,对空心阴极放电中自脉冲的形成机理进行了讨论,结果表明自脉冲放电源于放电模式的转换。     

多道检测-激光诱导荧光光谱分析装置研究

采用Nd∶YAG激光器为激发光源,与CCD光学多道分析系统联用建立了多 道检测-激光诱导荧光光谱分析装置,并对该装置的设计进行了优化,荧光光谱测量范围35 0～1 000 nm,波长精度0.3 nm,探测器光谱响应灵敏度0.1 LX。采集和检测了若丹明6G乙 醇溶液的高信噪比荧光谱,最低检出限达到10-8 mol/L。线性范围为10-6～10-8 mol/L。将所建立的装置用于若丹明B荧光淬灭法测定水中硒的含量,获得了满意 的结果。方法的线性范围为1～10 μg/L,检出限为0.5 μg/L,加标回收率为81.3%～112.5 %。     

Identification of Limonol Derivatives as Heat Shock Protein 90 (Hsp90) Inhibitors through a Multidisciplinary Approach

The identification of inhibitors of Hsp90 is currently a primary goal in the development of more effective drugs for the treatment of various types of multidrug resistant malignancies. In an attempt to identify new small molecules modulating the activity of Hsp90, we screened a small library of tetranortriterpenes. A high‐affinity interaction with Hsp90 inducible form was uncovered for eight of these compounds, five of which are described here for the first time. By monitoring the ATPase activity and the citrate synthase thermal induced aggregation, compound 1 (cedrelosin A), 3 (7α‐limonylacetate), and 5 (cedrelosin B), containing a limonol moiety, were found to be the most effective in compromising the Hsp90α chaperone activity. Consistent with these findings, the three compounds caused a depletion of c‐Raf and pAkt Hsp90 client proteins in HeLa and MCF/7 cell lines. Induced fit docking protocol and molecular dynamics were used to rationalize the structural basis of the biological activity of the limonol derivatives. Taken together, these results point to limonol‐derivatives as promising scaffolds for the design of novel Hsp90α inhibitors.     

Contributi alla topologia differenziale delle coppie di calotte del 3o ordine tangenti

Sunto In uno spazio numericoX _n si considera una coppia di calotte superficiali o tridimensionali det 3^o ordine tangenti nel loro centro comune e dopo avere esteso ad essa la nozione di giacitura principale, in relazione ai possibili valori della dimensione k di questa si studiano le proprietà topologiche della coppia di calotte. Ci si limita ad esaminare i casi in cui k assume il valore minimo, mentre si studia in modo completo il caso di due calotte superficiali del 3^o ordine aventi in comune una calotta di 2^o ordine. Alcuni risultati vengono estesi al caso di due calotte d'ordine s aventi in comune una calotta d'ordine s-2. Vengono fatte infine applicazioni nell'ipotesi che le calotte in esame siano immerse in uno spazio proiettivo A Enrico Bompiani in occasione del suo Giubileo Scientifico     

Comparison of CIS- and EOM-CCSD-calculated adiabatic excited-state structures. Changes in charge density on going to adiabatic excited states

The CIS and EOM-CCSD adiabatic geometries for the first excited states of a set of small molecules (C2H4, C2H2, H2C=O, H2C=S, CS2, CO2, SO2, NO2) have been calculated using the 6-311++G** basis set to see if the former geometries can be good starting points for optimizations at the latter theoretical level. With most of the molecules, there is fairly good agreement between the results from the two methods, and EOM-CCSD gives good agreement with the available experimental data. A detailed discussion of the lowest-lying singlet excited states in CO2 and CS2 is presented, highlighting the pronounced differences in electronic character and equilibrium structure displayed by these isovalent species. The origins of the structural distortions that are frequently found for the adiabatic excited states are examined with the aid of deformation density plots and the electron localization function (ELF).     

Synthesis of 4-aryl-1H-1,2,3-triazoles through TBAF-catalyzed [3 + 2] cycloaddition of 2-aryl-1-nitroethenes with TMSN3 under solvent-free conditions

TBAF-catalyzed [3 + 2] cycloaddition reactions of 2-aryl-1-cyano- or 2-aryl-1-carbethoxy-1-nitroethenes 1 with TMSN3 under SFC allow the corresponding 4-aryl-5-cyano- or 4-aryl-5-carbethoxy-1H-1,2,3-triazoles 2 to be prepared under mild reaction conditions and with good to excellent yields (70-90%). The proposed protocol does not require dried glassware or inert atmosphere.     

Alternative bacteriophage display systems

Filamentous phage has been extensively used to implement various aspects of phage display technology. The success of these organisms as vectors to present foreign peptides and to link them to their coding sequences is a consequence of their structural and biological characteristics. Some of these properties, however, represent a limitation when one attempts to display proteins that cannot be efficiently exported through the bacterial membrane or do not fold properly in the periplasm. Thus, the desirability of developing alternative display systems was recognised recently and led to the development of a different class of display vectors that assemble their capsid in the cytoplasm and are released via cell lysis. This review describes and compares the properties of these alternative display systems.     

在线还原富集火焰原子吸收光谱法测定环境水样中Cr(Ⅲ)和Cr(Ⅵ)的形态

采用单阀双阳离子交换树脂微柱并联，设计了双路采样逆向洗脱在线分离富集系统，该系统与原子吸收测量技术相结合，实现了在线分离富集-火焰原子吸收光谱法同时测定水中Cr(Ⅲ)和Cr(Ⅵ)，富集1min时，分析速度为60样/h，测定Cr(Ⅲ)和Cr(Ⅵ)的特征浓度分别为6．08μg/L和11．58μg/L(相当于1％吸收)，线性范围分别为0～1．0μg/mL和0～2．0μg/mL，对质量浓度为100μg/L的Cr(Ⅲ)和Cr(Ⅵ)测定的相对标准偏差分别为2．9％和3．0％、检出限分别为8．70和10．8μg/L。该法对实际水样加标回收率在94．5％～104．3％之间。     

APPLICATION OF SURFACE GRAFTED POLY N-ISOPROPYL ACRYLAMIDE BY RADIATION TECHNOLOGY FOR PROTEIN SOLUTION CONCENTRATION

Poly N-isopropyl acrylamide (abbreviated as PNIPA) as a kind of thermally sensitive hydrogel is utilized to concentrate Bovin Serum Albumin (BSA) solution. In order to decrease its surface adsorption to BSA in aqueous solution, surface layer grafting of the gels by radiation technology was carried out. The results showed that hydroxyl propyl methacrylate (HPMA) grained gel exhibited a low level of BSA adsorption and still kept the original thermally sensitive properties of PNIPA hydrogels.