An evaluation of the performance of an automated procedure for comparative modelling of protein tertiary structure

A 3-D model of a protein can be constructed from its amino acidsequence and the 3-D structures of one or more homologues byannealing three sets of fragments: the structurally conservedregions, structurally variable regions and the side chains.The method encoded in the computer program COMPOSER was assessedby generating 3-D models of eight proteins whose crystal structuresare already known and for which 3-D structures of homologuesare available. In the structurally conserved regions, differencesbetween modelled and X-ray structures are smaller than the differencesbetween the X-ray structures of the modelled protein and thehomologues used to build the model. When several homologuesare used, the contributions of the known structures are weighted,preferably by the square of sequence similarity; this is especiallyimportant when the similarities of the homologues to the modelledstructure differ greatly. The ‘collar’ extensionapproach, in which a similar region of different length in ahomologue is used to extend the framework, can result in a moreaccurate model. If known homologues comprise more than one relatedgroup of proteins and they are both distantly related to theunknown, then alignment of the sequence to be modelled witheach group of homologues facilitates identification of structurallyconserved regions of the unknown and leads to an improved model.Models have root mean square differences (r.m.s.d.s) with thestructures defined by X-ray analysis of between 0.73 and 1.56Å for all C atoms, for seven of the eight models. Forthe model of mucor pepsin, where the closest homologue has 33%sequence identity and 20% of the residues are in structurallyvariable regions, the r.m.s.d. for the framework region is 1.71Å and the r.m.s.d. for all C atoms is 3.47 Â.     

Modularized design for cooperative control and plug-and-play operation of networked heterogeneous systems

In this paper, a cooperative control analysis and design method is investigated for heterogeneous dynamical systems that may be of arbitrary relative degree or nonminimum-phase or both. To achieve consensus or cooperative stability, a negative value of input-feedforward passivity index is used to accommodate and analyze such systems, and the magnitude of the index value is also used as the impact coefficient to quantify the impacts of heterogeneous dynamics of these systems on their networked operations. Physical-system-level designs are explicitly carried out to make individual linear and nonlinear systems (which are either feedback linearizable or nonminimum phase of certain form) become passivity-short and to embed one pure integrator into their input–output dynamics. The network-level distributed control can simply be chosen without any knowledge of the heterogeneous dynamics but with only information of an upper bound on their impact coefficients. It is shown, using the impact equivalence principle, that these controls separately designed but implemented together always ensure either local or global consensus and that a global non-trivial consensus emerges if and only if the information network has at least one globally reachable node or is varying but cumulatively connected. The proposed methodology of fully modularized designs unravels complexity of analyzing and designing cyber–physical systems and enables their plug-and-play into networked operations.     

纳米TiO2复合铁钛防锈颜料的研制及产业化进展

介绍了纳米TiO2复合铁钛防锈颜料的制备原理、工艺、技术指标;描述了铁钛防锈涂料的配方、性能检验和产业化进展情况.     

Thermodynamic assessment of MCl–YCl3 (M=Na,K, Rb,Cs) systems

Thermodynamic properties and phase diagrams of the MCl–YCl₃ (M=Na, K, Rb, Cs) systems were reassessed by using the CALPHAD method with the latest phase diagram data. A two-sublattice ionic solution model (M⁺)_P(Cl⁻, ${\mathrm{YCL}}_6^{3-}$, YCl₃)_Q reflecting the ionic behavior of the components was adopted to describe the liquid phase in the systems. A new set of optimized model parameters was found, and the calculated phase diagrams and enthalpies of mixing have good agreement with experimental data. The calculated liquidus near to YCl₃ side agrees much better with experimental data compared with previous work. In consideration of high and low temperature modifications as well as stability of intermediate compounds, Gibbs energies of formation of these compounds evaluated in the present work are more reasonable.     

Reliability-based robust design optimization: A general methodology using genetic algorithm

In this paper, we present an improved general methodology including four stages to design robust and reliable products under uncertainties. First, as the formulation stage, we consider reliability and robustness simultaneously to propose the new formulation of reliability-based robust design optimization (RBRDO) problems. In order to generate reliable and robust Pareto-optimal solutions, the combination of genetic algorithm with reliability assessment loop based on the performance measure approach is applied as the second stage. Next, we develop two criteria to select a solution from obtained Pareto-optimal set to achieve the best possible implementation. Finally, the result verification is performed with Monte Carlo Simulations and also the quality improvement during manufacturing process is considered by identifying and controlling the critical variables. The effectiveness and applicability of this new proposed methodology is demonstrated through a case study.     

PRIVACY LEAKAGE IN HEALTH SOCIAL NETWORKS

Members of health social networks may be susceptible to privacy leaks by the amount of information they leave behind. The threat to privacy increases when members of these networks reuse their pseudonyms in other social networks. The risk of re‐identifying users from such networks requires quantitative estimates to evaluate its magnitude. The estimates will enable managers and members of health social communities to take corrective measures. We introduce a new re‐identification attack, the social network attack, that takes advantage of the fact that users reuse their pseudonyms. To demonstrate the attack, we establish links between MedHelp and Twitter (two popular social networks) based on matching pseudonyms. We used Bayesian networks to model the re‐identification risk and used stylometric techniques to identify the strength of the links. On the basis of our model 7‐11. 8% of the MedHelp members in the sample population who reused their pseudonyms in Twitter were re‐identifiable compared with 1% who did not. The risk estimates were measured at the 5% risk threshold. Our model was able to re‐identify users with a sensitivity of 41% and specificity of 96%. The potential for re‐identification increases as more data is accumulated from these profiles, which makes the threat of re‐identification more serious.     

Validity and inter-observer reliability of subjective hand-arm vibration assessments

Exposure to mechanical vibrations at work (e.g., due to handling powered tools) is a potential occupational risk as it may cause upper extremity complaints. However, reliable and valid assessment methods for vibration exposure at work are lacking. Measuring hand-arm vibration objectively is often difficult and expensive, while often used information provided by manufacturers lacks detail. Therefore, a subjective hand-arm vibration assessment method was tested on validity and inter-observer reliability.     

Molecular association complex of urea with polyethylene: 3. Structural studies of the complex

The crystal structure of urea-polyethylene complex in the hexagonal form, obtained by one of our preparation methods, is analysed by X-ray power diffractometry. In this analysis, the fixed molecular parameters of urea are used, and three models with respect to rotational disorder of the guest polyethylene molecule are assumed. It is shown that the host lattice structure constructed by urea molecules is essentially the same as that of urea-n-paraffin complex. Effects of the disorder structure of the guest on X-ray scattering of the complex are presented. However, there is a difficulty in identifying the disorder structure by X-ray analysis. With the aid of a potential energy calculation between the hexagonal urea tunnel and the guest molecule, a rotational disorder model is preferred.