Comparison of steroid substrates and inhibitors of P-glycoprotein by 3D-QSAR analysis

Steroid derivatives show a complex interaction with P-glycoprotein (Pgp). To determine the essential structural requirements of a series of structurally related and functionally diverse steroids for Pgp-mediated transport or inhibition, a three-dimensional quantitative structure activity relationship study was performed by comparative similarity index analysis modeling. Twelve models have been explored to well correlate the physiochemical features with their biological functions with Pgp on basis of substrate and inhibitor datasets, in which the best predictive model for substrate gave cross-validated q(2) = 0.720, non-cross-validated r(2) = 0.998, standard error of estimate SEE = 0.012, F = 257.955, and the best predictive model for inhibitor gave q(2) = 0.536, r(2) = 0.950, SEE = 1.761 and F = 45.800. The predictive ability of all models was validated by a set of compounds that were not included in the training set. The physiochemical similarities and differences of steroids as Pgp substrate and inhibitor, respectively, were analyzed to be helpful in developing new steroid-like compounds. (C) 2004 Elsevier B.V. All rights reserved.

Clemaps: Multiple Alignment Of Protein Structures Based On Conformational Letters

CLEMAPS is a tool for multiple alignment of protein structures. It distinguishes itself from other existing algorithms for multiple structure alignment by the use of conformational letters, which are discretized states of 3D segmental structural states. A letter corresponds to a cluster of combinations of three angles formed by C-alpha pseudobonds of four contiguous residues. A substitution matrix called CLESUM is available to measure the similarity between any two such letters. The input 3D structures are first converted to sequences of conformational letters. Each string of a fixed length is then taken as the center seed to search other sequences for neighbors of the seed, which are strings similar to the seed. A seed and its neighbors form a center-star, which corresponds to a fragment set of local structural similarity shared by many proteins. The detection of center-stars using CLESUM is extremely efficient. Local similarity is a necessary, but insufficient, condition for structural alignment. Once center-stars are found, the spatial consistency between any two stars are examined to find consistent star duads using atomic coordinates. Consistent duads are later joined to create a core for multiple alignment, which is further polished to produce the final alignment. The utility of CLEMAPS is tested on various protein structure ensembles.

放牧对内蒙古草原群落和土壤种子库的影响及两者关系的研究

选取内蒙古草原三种主要草原类型（草甸草原、典型草原和荒漠草原）代表性群落羊草杂类草群落、羊草群落和大针茅群落、小针茅群落，应用样线法沿水分梯度研究放牧对内蒙古草原不同植物群落功能群组成、多样性、生产力以及多样性与生产力关系的影响和放牧对土壤种子库组成、大小以及多样性的影响，在此基础上，研究土壤种子库与地上植被间的关系。主要结论如下： 1 放牧对植物群落的影响 荒漠草原的放牧演替规律为小针茅群落→猪毛菜 + 小针茅群落→猪毛菜群落;典型草原为羊草或大针茅群落→糙隐子草 + 大针茅群落或克氏针茅群落→星毛委陵菜 + 糙隐子草群落;草甸草原为羊草杂类草群落→羊草 + 贝加尔针茅群落，这是不同物种对牧压的不同适应结果造成的。 放牧使4种草原群落生活型功能群组分间发生强烈的生态替代作用，但不同的群落生态替代模式不同：放牧使小针茅群落多年生丛生禾草作用减弱，一二年生草本作用增强;羊草群落和大针茅群落多年生丛生禾草、多年生根茎禾草作用减弱，多年生杂类草作用增强;羊草杂类草群落多年生根茎禾草作用减弱，多年生丛生禾草作用增强。放牧使非旱生和C3植物作用减弱，而旱生、C4植物作用增强。 放牧对4种群落物种和功能群多样性的影响随不同的群落而表现不同：物种丰富度、物种多样性、生活型多样性 和水分生态类型多样性除羊草杂类草群落外随放牧强度的加大而降低，但适度放牧增加了羊草杂类草群落的上述多样性指标。 群落地上现存量一般随放牧强度的增大而下降，但小针茅群落反之，主要与一年生植物猪毛菜的生物量迅速增加有关。除羊草群落外，0~10 cm 地下生物量随放牧强度的变化不显著;除大针茅群落外，放牧显著降低0~30 cm 地下生物量。 放牧影响下内蒙古草原植物群落生物量随水分生态类型多样性的升高而升高，其回归方程为：Y = 809 + 774x （R2=0.84, P<0.001），其中Y代表群落地上现存量和地下生物量之和，x代表群落水分生态类型多样性。 2 放牧对土壤种子库的影响 小针茅群落、大针茅群落、羊草群落和羊草杂类草群落土壤种子库组成中均以多年生杂类草为主，分别占各自群落种子库总物种数的40%、52%、54%和67%。 生活型功能群种子库密度除羊草杂类草群落外，均以一二年生草本占优势。中度放牧升高了除小针茅群落外多年生禾草种子库密度;放牧增大了小针茅群落和羊草杂类草群落一二年生草本种子库密度;除羊草杂类草群落外，放牧对多年生杂类草种子库密度影响不大;总种子库组成中，灌木半灌木和小半灌木种子库密度不大，不随取样时间和牧压而变化。 中度放牧种子库总密度最大，小针茅群落在重度放牧最大，主要是由于猪毛菜种子库密度在重度放牧突增所致。总体上，内蒙古草原4种群落在不同取样时间不同牧压下种子库总密度波动在20.8~3819.2粒/m2。 土壤种子库物种丰富度最大值一般出现在10月份，除羊草杂类草群落外，不放牧群落较放牧群落为高，中度放牧使羊草杂类草群落土壤种子库物种丰富度增加。中度放牧增加了小针茅群落、大针茅群落7月份和羊草杂类草群落各取样时间土壤种子库物种多样性。 3 地上植被与土壤种子库的关系 土壤种子库的优势种在特定时间特定放牧强度下与地上现有植被优势种一致，但一致率仅为三次取样时间不同放牧强度下总体的23.3%。 地上植被与土壤种子库物种组成相似性指数受不同取样时间的影响，一般的10月取样最大。不同放牧强度对二者间的相似性亦有影响，中度放牧提高了小针茅群落、羊草杂类草群落各取样时间和大针茅群落、羊草群落4月份的相似性指数。隔年二次萌发法提高了二者间的相似性水平。总体上相似性指数变动在0.1~0.75之间。 地上植被现存量、总密度与各取样时间土壤种子库总密度之间不存在显著的相关性。 4 对于估计土壤种子库密度、物种组成和确定种子库与地上植被间的关系，隔年二次萌发法对于弥补直接萌发法本身所具有的不足不失为一种有益的尝试。

紫茎泽兰种群补充特征

外来种紫茎泽兰 (Eupatorium adenophorum Spreng.) 对我国西南地区生态系统的危害已长达50~60年之久，我国于20世纪70年代开展紫茎泽兰的研究，但目前仍然没有能力将其限制在一个可控范围之内，随着我国对生物多样性重要性认识的加深，对于紫茎泽兰的研究也越来越深入。本文以四川攀枝花受入侵生态系统为例，通过对该地区植被、土壤种子库以及当地紫茎泽兰无性繁殖和种子萌发特征开展研究，分析受入侵生态系统的特征，结合紫茎泽兰种群补充特征，揭示紫茎泽兰入侵机制，探索管理受害生态系统的方法。 所选实验点为紫茎泽兰危害严重的地带，群落中紫茎泽兰为优势种，伴生种灌木18种，草本植物65种，草本层以紫茎泽兰最为昌盛，种群构成为1～4年生植株与其荫庇下大量的实生幼苗，Drude多度极大，频度达100%。紫茎泽兰与灌木重要值之间极显著负相关 (P<0.01) ，与其他草本重要值之间极显著负相关 (P<0.01) ，灌木与其他草本重要值间的相关性不显著 (P>0.05) 。说明紫茎泽兰的生长与灌木或草本间存在微妙的此消彼长的关联，充分显示了紫茎泽兰与当地物种间的竞争事实。 紫茎泽兰种子雨前的种子库为所研究地区绝大部分物种的长久性土壤种子库，本地区种子库的组成物种共有13种，包括灌木和草本。紫茎泽兰占整个种子库储量的61.3%，在长久种子库中占有明显的优势;种子库与植被间相似度为0.31，虽然种子库中物种均为植被的组成成分，但是植被中绝大多数物种种子未检测出，种子库中出现的物种与该物种本身的生理生态特性密切相关。种子雨是种子库的来源，紫茎泽兰种子雨前表层种子储量只占种子雨后的7.4%，中下层储量占33.8%，共占41.2%，即每年仅58.8%的种子在当年雨季萌发，剩余的在土壤中保持休眠状态。依 目前的研究结果，本地植被仅靠自然恢复的可能性不大。 紫茎泽兰种子最适发芽温度为25℃;储藏1.5 a后的种子萌发率有所下降，25℃下萌发率由77%下降为66%;紫茎泽兰种子有良好的休眠机制，对生境的干扰可以促进紫茎泽兰长久土壤种子库的形成，为紫茎泽兰种群补充奠定了基础。稀疏的植被有利于紫茎泽兰种子萌发及幼苗建植，对原生植被的破坏则促进了紫茎泽兰实生苗的补充。因而保护原始生境、减少对原生态系统的破坏，是减少和抑制紫茎泽兰种群补充的有效途径。 紫茎泽兰 (克隆) 离体无性繁殖的部位为根颈部分，其他离体部分没有无性繁殖能力或很弱;灌丛和路域生境下的离体部分在给予相同培养条件下，克隆繁殖效益有差别，灌丛生境萌芽较早，而主茎和叶生长速度较慢。拔除干扰对于紫茎泽兰萌生新枝具有刺激作用，对紫茎泽兰植株上部的割取类似于给它提供更新复壮的机会，因此在紫茎泽兰防治过程中一定要注意将其拔除干净，以防后患。

Apoptosis induction on human hepatoma cells Hep G2 of decabrominated diphenyl ether (PBDE-209)

Polybrominated diphenyl ethers (PBDEs) are an important class of halogenated organic brominated flame retardants. Because of their presence in abiotic and biotic environments widely and their structural similarity to polychlorinated biphenyls (PCBs), concern has been raised on their possible adverse health effects to humans. This study was designed to determine the anti-proliferative, apoptotic properties of decabrominated diphenyl ether (PBDE-209), using a human hepatoma Hep G2 line as a model system. Hep G2 cells were cultured in the presence of PBDE-209 at various concentrations (1.0-100.0 mu mol/L) for 72 h and the percentage of cell viability was evaluated by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl tetrazolium bromide (MTT) assay. The results showed that PBDE-209 inhibited the cells viability in time and concentration-dependent characteristics at concentrations (10.0-100.0 mu mol/L). We found that anti-proliferative effect of PBDE-209 was associated with apoptosis on Hep G2 cells by determinations of morphological changes, cell cycle and apoptosis. Mechanism study showed that PBDE-209 could increase the generation of intracellular reactive oxygen species (ROS) concentration-dependently. Antioxidant N-acetylcyteine partially inhibited the increase of ROS. The mechanism for its hepatoma-inhibitory effects was the induction of cellular apoptosis through ROS generation. In addition, activity of lactate dehydrogenase (LDH) release increased when the cells incubated with PBDE-209 at various concentrations and times. These results suggested that PBDE-209 had the toxicity activity of anti-proliferation and induction of apoptosis in tumor cells in vitro. (c) 2007 Elsevier Ireland Ltd. All rights reserved.

Development of the microbial communities in Lake Donghu in relation to water quality

There is increasing recognition that protozoa is very useful in monitoring and evaluating water ecological healthy and quality. In order to study the relationship between structure and function of protozoan communities and water qualities, six sampling stations were set on Lake Donghu, a hypereutrophic subtropical Chinese lake. Microbial communities and protists sampling from the six stations was conducted by PFU (Polyurethane foam unit) method. Species number (S), diversity index (DI), percentage of phytomastigophra, community pollution value (CPV), community similarity and heterophy index (HI) were mensurated. The measured indicators of water quality included total phosphorus (TP), dissolved oxygen (DO), Chemical oxygen demand (COD), NH4 (+), NO2 (-) and NO3-. Every month water samples from stations I, II, III, IV were chemically analyzed for a whole year, Among the chemically analyzed stations, station I was the most heavily polluted, station II was the next, stations III and IV had similar pollution degrees. The variable tendencies of COD, TP, NH3, NO2-, NO3-, and DO during the year was approximately coincident among the six stations. Analysis from the community parameters showed that the pollution of station 0 was much more serious than others, and station V was the most slight. Of the community parameters, CPV and HI were sensitive in reflecting the variables of the water quality. Community similarity index was also sensitive in dividing water qualities and the water quality status of different stations could be correctly classified by the cluster analysis. DI could reflect the tendency of water quality gradient, species number and percentage of Phytomastigophora was not obvious in indicating the water quality gradient.

Similarity consideration of structural bifurcation buckling

Many structural bifurcation buckling problems exhibit a scaling or power law property. Dimensional analysis is used to analyze the general scaling property. The concept of a new dimensionless number, the response number-Rn, suggested by the present author for the dynamic plastic response and failure of beams, plates and so on, subjected to large dynamic loading, is generalized in this paper to study the elastic, plastic, dynamic elastic as well as dynamic plastic buckling problems of columns, plates as well as shells. Structural bifurcation buckling can be considered when Rn(n) reaches a critical value.

Structural and optical characterization of InAs nanostructures grown on (001) and high index InP substrates

The effects of InP substrate orientations on self-assembled InAs quantum dots (QDs) have been investigated by molecular beam epitaxy (MBE). A comparison between atomic force microscopy (AFM) and photoluminescence (PL) spectra shows that a high density of smaller InAs islands can be obtained by using such high index substrates. On the other hand, by introducing a lattice-matched underlying In0.52Al0.24Ga0.24As layer, the InAs QDs can be much more uniform in size and have a great improvement in PL properties. More importantly, 1.55-mu m luminescence at room temperature (RT) can be realized in InAs QDs deposited on (001) InP substrate with underlying In0.52Al0.24Ga0.24As layer. (C) 2000 Elsevier Science B.V. All rights reserved.

Structural and optical characterization of InAs nanostructures grown on high-index InP substrates

The structural and optical properties of InAs layers grown on high-index InP surfaces by molecular beam epitaxy are investigated in order to understand the self-organization of quantum dots and quantum wires on novel index surfaces. Four different InP substrate orientations have been examined, namely, (1 1 1)B, (3 1 1)A, and (3 1 1)B and (1 0 0). A rich variety of InAs nanostructures is formed on the surfaces. Quantum wire-like morphology is observed on the (1 0 0) surface, and evident island formation is found on (1 1 1)A and (3 1 1)B by atomic force microscopy. The photoluminescence spectra of InP (1 1 1)A and (3 1 1)B samples show typical QD features with PL peaks in the wavelength range 1.3-1.55 mu m with comparable efficiency. These results suggest that the high-index substrates are promising candidates for production of high-quality self-organized QD materials for device applications. (C) 1999 Elsevier Science B.V. All rights reserved.

Saturated duration for dynamic structural plastic response and fundamental periods of elastic vibration

The relationship is determined between saturated duration of rectangular pressure pulses applied to rigid, perfectly plastic structures and their fundamental periods of elastic vibration. It is shown that the ratio between the saturated duration and the fundamental period of elastic vibration of a structure is dependent upon two factors: the first one is the slenderness or thinness ratio of the structure; and the second one is the square root of ratio between the Young's elastic modulus and the yield stress of the structural material. Dimensional analysis shows that the aforementioned ratio is one of the basic similarity parameters for elastic-plastic modeling under dynamic loading.

Prediction of structural dynamic plastic shear failure by Johnson's damage number

It is proved that Johnson's damage number is the sole similarity parameter for dynamic plastic shear failure of structures loaded impulsively, therefore, dynamic plastic shear failure can be understood when damage number reaches a critical value. It is suggested that the damage number be generally used to predict the dynamic plastic shear failure of structures under various kinds of dynamic loads (impulsive loading, rectangular pressure pulse, exponential pressure pulse, etc.,). One of the advantages for using the damage number to predict such kind of failure is that it is conveniently used for dissimilar material modeling.

Influences of Structural Damping and Buoyancy-Weight Ratio on Dynamic Responses of Submerged Floating Tunnel

The recent progress of submerged floating tunnel (SFT) investigation and SFT prototype (SFTP) project in Qiandao Lake (Zhejiang Province, P.R. China) is the background of this research. Structural damping effect is brought into present computation model in terms of Rayleigh damping. Based on the FEM computational results of SFTPs as a function of buoyancy-weight ratio (BWR) under hydrodynamic loads, the effect of BWR on the dynamic response of SFT is illustrated. In addition, human comfort index is adopted to discuss the comfort status of the SFTP.

Structural and optical properties of nanostructured TiO2 thin films fabricated by glancing angle deposition

TiO2 films deposited by electron beam evaporation with glancing angle deposition (GLAD) technique were reported. The influence of flux angle on the surface morphology and the microstructure was investigated by scanning electron microscopy. The GLAD TiO2 films are anisotropy with highly orientated nanostructure of the slanted columns. With the increase of flux angle, refractive index and packing density decrease. This is caused by the shadowing effect dominating film growth. The anisotropic structure of TiO2 films results in optical birefringence, which reaches its maximum at the flux angle alpha = 65 degrees. The maximum birefringence of GLAD TiO2 films is higher than that of common bulk materials. It is suggested that glancing angle deposition may offer an effective method to obtain tailorable refractive index and birefringence in a large continuous range. (c) 2006 Elsevier B.V. All rights reserved.