Hydrothermal syntheses, structures and properties of five rare earth coordination polymers with (1,3,4-thiadiazole-2,5-diyldithio)diacetic acid

Hydrothermal reactions of rare earth ions(III) with a flexible building unit (1,3,4-thiadiazole-2,5-diyldithio)diacetic acid (H₂tzda) lead to five novel coordination polymers with 1D chain and 3D network structures, namely, {[Y₂(tzda)₃(H₂O)₁₀] · 5H₂O}_n (1) and [Ln₂(tzda)₃(H₂O)₅]_n [Ln = Er (2), Pr (3), Nd (4), Eu (5)]. Compound 1 has one-dimensional ribbon-like chain structure constructed by [Y₂(tzda)₃] units through the syn-anti bidentate bridging mode of carboxylate groups. Compounds 2-5 possess compact three-dimensional network structures which are made up of [Ln₂(tzda)₃] (Ln = Er, Pr, Nd and Eu) units bridged by carboxylate groups. In these compounds, the flexible tzda²⁻ ligand is versatile and displays six different coordination fashions to meet the requirement of the coordination preference of the metal center. Furthermore, the magnetic behaviors for 2-5 in the temperature range of 5.0-300 K and photoluminescent property of 5 are significantly investigated in this paper.     

Normal mode based flexible fitting of high-resolution structure into low-resolution experimental data from cryo-EM

A new method for the flexible fitting of high-resolution structures into low-resolution maps of macromolecular complexes from electron microscopy has been recently described in applications to simulated electron density maps. This method uses a linear combination of low-frequency normal modes in an iterative manner to deform the structure optimally to conform to the low-resolution electron density map. Gradient-following techniques in the coordinate space of collective normal modes are used to optimize the overall correlation coefficient between computed and measured electron densities. With this approach, multi-scale flexible fitting can be performed using all-atoms or Calpha atoms. In this paper, illustrative studies of normal mode based flexible fitting to experimental cryo-EM maps are presented for three different systems. Large, functionally relevant conformational changes for elongation factor G bound to the ribosome, Escherichia coli RNA polymerase and cowpea chlorotic mottle virus are elucidated as the result of the application of NMFF from high-resolution structures to cryo-electron microscopy maps.     

Vital working hour schemes: The dynamic balance between various interests

“Balancing Interests”, the theme of the 17th International Symposium on Shift Work and Working Time held in Hoofddorp, The Netherlands (September 2005), refers to the ambition to reach an optimal balance between the various aspects of shift work. Economic, ergonomic, physical, and psychosocial factors all interact in determining the impact of shift work at the individual, organizational, and societal level. It is the challenge of this multidisciplinary field of research to model all relevant factors in such a way that it will allow us to optimize the dynamic trade-off between the yield and the risk of shift work. The organizers of the 17th International Symposium and the co-editors of these proceedings are convinced that the high quality of the contributions will bring us closer to this ultimate goal.     

蛋白质柔性复合物的结构预测

将自洽系综最优化方法（ＳＣＥＯ）推广到主链可变的分子体系,并以此来实现蛋白质复合物结合界面的柔性优化。据此,提出了一种模拟蛋白质“诱导契合”过程的计算方法,来实现蛋白质柔性复合物的结构预测。经过三个蛋白质柔性复合物结构预测的检验,表明这种方法是可行的,并且达到了计算精度和计算速度上的兼顾     

多齿蛇鲻鳞片表面结构的扫描电镜观察

本文对多齿蛇鲻鳞片表面结构进行扫描电镜观祭,描述了鳞纹、年轮形式、齿状粒突、辐射沟、伸缩缝、后区隆突和小棘。鳞纹嵴顶上的齿状粒突,其形态特征和排列方式可作为辅助鉴别疑难种类的依据。鳞纹和后区隆突上的伸缩缝,作者认为对鳞片的伸缩起着柔软缓冲作用。     

Optimal conditional error functions for the control of conditional power

Ethical considerations and the competitive environment of clinical trials usually require that any given trial have sufficient power to detect a treatment advance. If at an interim analysis the available data are used to decide whether the trial is promising enough to be continued, investigators and sponsors often wish to have a high conditional power, which is the probability to reject the null hypothesis given the interim data and the alternative of interest. Under this requirement a design with interim sample size recalculation, which keeps the overall and conditional power at a prespecified value and preserves the overall type I error rate, is a reasonable alternative to a classical group sequential design, in which the conditional power is often too small. In this article two-stage designs with control of overall and conditional power are constructed that minimize the expected sample size, either for a simple point alternative or for a random mixture of alternatives given by a prior density for the efficacy parameter. The presented optimality result applies to trials with and without an interim hypothesis test; in addition, one can account for constraints such as a minimal sample size for the second stage. The optimal designs will be illustrated with an example, and will be compared to the frequently considered method of using the conditional type I error level of a group sequential design.     

Crystal structure, thermal stability and theoretical investigation on four 1,3-bis(1,2,4-triazol-1-yl)propane-based copper(II) complexes

Self-assembly of flexible 1,3-bis(1,2,4-triazol-1-yl)propane (btp), inorganic Cu(II) salt and rigid benzene-based carboxylate coligand generates four complexes, {[Cu(btp)₂(CH₃OH)(H₂O)]·H₂O·2ClO₄}_n (1), {[Cu(btp)(Hbtc)₂]·0.5H₂O}_n (2), [Cu(btp)₂(H₃btea)₂]_n (3), and [Cu(btp)(nb)₂] (4) (H₃btc = 1,3,5-benzenetricarboxylic acid, H₄btea = 1,2,4,5-benzenetetracarboxylic acid, Hnb = p-nitrobenzoic acid), which are fully structural characterized by single-crystal X-ray crystallography, elemental analysis, IR, and TG-DTA techniques. Structural determinations reveal that the polymeric two-dimensional (2D) Cu-btp grid-like layer for 1, 1D linear single- and double-stranded chains for 2 and 3, as well as the discrete binuclear structure for 4, are jointly directed by the coordination polyhedrons of the Cu(II) ion and the exo-bidentate bridging btp core ligand with various conformations. The theoretical calculations suggest that the trans-trans btp is the most stable conformation, and the metal binding site is collectively determined by the electron density of N donors and the spatial orientation of the btp ligand. Unexpectedly, the polycarboxylate anions in 1-4 can only act as terminal coligands not popular bridging connectors. The thermal stability of the resulting complexes is also compared.     

三种铸造钴铬合金在不同倒凹深度的弹性变化

研究三种硬南铸造合金在不同到凹度及不同基牙上弹性的变化。方法：用三种材料（美国进口硬质铸造钴铬合金、硬质钴铬钼合金、硬质钴镍镍合金）分别在０．２ｍｍ、０．３ｍｍ、０．４ｍｍ倒凹深度上作肯作Ⅱ类设计修复,然后进行铸造卡的变形疲劳试验,测量各材料卡环内径的变化。     

Choosing the best similarity index when performing fuzzy set ordination on binary data

Abstract. Fuzzy set ordination (FSO) may be used with either abundance data or binary (presence/absence) data. FSO requires a similarity index that returns values between 0 and 1. Many indices will do so, but their suitability for FSO has not been tested. Nine binary indices were evaluated in this study. Simulated plant community data sets were generated with COMPAS; they contained five levels of β‐diversity, two levels of qualitative noise, and two sampling arrangements (regular or random) along one gradient. Indices were evaluated with rank and linear correlations between the apparent ecological gradient positions generated by FSO and actual gradient positions; the abilities of the best‐performing indices to minimize the curlover effect were also compared. All indices performed best at intermediate levels of β‐diversity and with regular sampling. Five indices had consistently higher rank and linear correlations (Baroni‐Urbani & Buser, Jaccard, Kulczynski, Ochiai and Sørensen), whereas four were consistently lower (Faith, Russell & Rao, Rogers & Tanimoto and Simple Matching). There were no significant differences in curlover among the five best indices. A step‐across algorithm, a flexible shortest path adjustment, improved correlations and reduced curlover for the five best indices at higher β‐diversity levels. We recommend that one of the five best‐performing similarity indices be used with FSO on binary data; a flexible shortest path adjustment should also be employed at higher β‐diversities when possible.     

Combined approaches to flexible fitting and assessment in virus capsids undergoing conformational change

Fitting of atomic components into electron cryo-microscopy (cryoEM) density maps is routinely used to understand the structure and function of macromolecular machines. Many fitting methods have been developed, but a standard protocol for successful fitting and assessment of fitted models has yet to be agreed upon among the experts in the field. Here, we created and tested a protocol that highlights important issues related to homology modelling, density map segmentation, rigid and flexible fitting, as well as the assessment of fits. As part of it, we use two different flexible fitting methods (Flex-EM and iMODfit) and demonstrate how combining the analysis of multiple fits and model assessment could result in an improved model. The protocol is applied to the case of the mature and empty capsids of Coxsackievirus A7 (CAV7) by flexibly fitting homology models into the corresponding cryoEM density maps at 8.2 and 6.1 Å resolution. As a result, and due to the improved homology models (derived from recently solved crystal structures of a close homolog – EV71 capsid – in mature and empty forms), the final models present an improvement over previously published models. In close agreement with the capsid expansion observed in the EV71 structures, the new CAV7 models reveal that the expansion is accompanied by ∼5° counterclockwise rotation of the asymmetric unit, predominantly contributed by the capsid protein VP1. The protocol could be applied not only to viral capsids but also to many other complexes characterised by a combination of atomic structure modelling and cryoEM density fitting.