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.     

New catalyst systems for the polymerization of acetylene

The catalytic activities of WCI₆Ph₄Sn, MoCl₅Ph₄Sn and tetrabenzyltitanium were examined in the polymerization of acetylene. The structure, morphology and electrical conductivity of the doped and non doped polyacetylene were also studied.     

Platinum particle size effect on the oxidative dehydrogenation of aqueous ethanol

The effect of the platinum particle size was investigated for the catalytic oxidative dehydrogenation of aqueous ethanol to ethanal at a temperature of 303 K, an ethanol concentration of 260 mol m^–3, a partial oxygen pressure 60 kPa, a pH of 9, and an ethanal and ethanoate concentration of 20 mol m^–3. A particle size effect on the turnover frequency was observed but only for particle sizes smaller than 2 nm. Hence, the reaction shows a limited structure sensitivity.     

COMPUTER SIMULATION OF HYDRODEMETALLATION IN FIXED-BED REACTORS

An isothermal model for hydrodemetallation (HDM) of crude oils in catalytic fixed-bed reactors is proposed. This model involves a consecutive reaction mechanism, which is capable of accounting for particle deposit profiles with interior maxima. Consistent with the fact that HDM catalysts are conglomerates formed by precipitation, the porous catalyst itself is modeled as randomly overlapping spheres of equal size. The metal is deposited as growing metal sulfide crystallites on the inner surface of the catalyst. These crystallites originate from a certain number of randomly scattered nuclei and increase in size as the deposition proceeds. The random sphere model for the catalyst and the deposit provides the changes in the catalyst pore structure—local porosity and surface area.

The mass transport within the domain of the particle is due to restricted liquid diffusion, since the diameter of the metal bearing compound (porphyrin) and the intermediate are comparable to the pore size. The diffusion restrictions taken into account are the enhanced drag imposed on a molecule by adjacent pore walls and steric partitioning.

Since the deposition process is much slower than diffusion and reaction, the pseudo-steady-state assumption can be justified. The equations of conservation for mass are solved by orthogonal collocation on finite elements. Based on this solution technique a computer simulation program of HDM is designed that allows two modes of operation: constant temperature and constant conversion. The simulation program “SIMULA” is highly flexible with regard to reaction kinetics, catalyst structure, reactor design, and operating conditions. In comparison to a base case with uniform activity, the effect of intraparticle (radial) and bed (axial) activity profiles on the conversion rate is discussed. For the case investigated, a radial distribution of activity higher at the center of the particle than at the edge can increase catalyst life by 25%, but axial distribution was less successful.     

氧化铝上吸附平衡与动力学的分形特性

在实验测定氧化铝吸附氮气的平衡和动力学过程的基础上 ,由平衡数据得到分形维数 ,对动力学结果分别用欧氏几何和分形几何的动力学模型进行处理 ,比较两种方法得到的扩散系数之间的差别。结果表明 :粉状氧化铝的分形维数为 2 .12 ;采用分形动力学模型得到的扩散系数同欧氏几何扩散模型的结果不一样 ,扩散系数不随浓度的变化而改变 ;而欧氏几何扩散模型中的扩散系数随浓度变化发生改变 ,且变化符合Darken关系     

Phase transitions of canola oil sediment

Canola sediment was obtained from an industrial filter cake by solvent extraction. When heated in the differential scanning calorimeter (DSC) (5–100°C), the sediment exhibited a single narrow melting peak at around 74.8°C. No solid-state polymorphic transformation of the material could be detected over this temperature range. The X-ray powder diffraction pattern of canola sediment resembled waxes from other sources with an orthorhombic unit cell. The phase transition behavior of canola sediment in oil was studied by both DSC and polarizing microscopy. With increasing ratio of oil/sediment, a reduction in both melting temperature and transition enthalpy was observed. The shape of the supercooling curve resembled that of the melting curve. The induction time was determined by spectrophotometry and was used to calculate the interfacial free energyσ between sediment and oil; σ=4.71 erg/cm². The effect of temperature and sediment concentration on the clouding time of canola oil was studied; the clouding time was the shortest at 5°C.     

An alignment-free fingerprint bio-cryptosystem based on modified Voronoi neighbor structures

Bio-cryptography is an emerging security technology which combines cryptography with biometrics. A good bio-cryptosystem is required to protect the privacy of the relevant biometric data as well as achieving high recognition accuracy. Fingerprints have been widely used in bio-cryptosystem design. However, fingerprint uncertainty caused by distortion and rotation during the image capturing process makes it difficult to achieve a high recognition rate in most bio-cryptographic systems. Moreover, most existing bio-cryptosystems rely on the accurate detection of singular points for fingerprint image pre-alignment, which is very hard to achieve, and the image rotation transformation during the alignment process can cause significant singular point deviation and minutiae changes. In this paper, by taking full advantage of local Voronoi neighbor structures (VNSs), e.g. local structural stability and distortion insensitivity, we propose an alignment-free bio-cryptosystem based on fixed-length bit-string representations extracted from modified VNSs, which are rotation- and translation-invariant and distortion robust. The proposed alignment-free bio-cryptosystem is able to provide strong security while achieving good recognition performance. Experimental results in comparison with most existing alignment-free bio-cryptosystems using the publicly-available databases show the validity of the proposed scheme.     

Assessing the predictive capability of two‐phase models for the mechanical behavior of alumina/epoxy nanocomposites

A review of analytical modeling of particulate reinforcement is made as a prelude to the problem of microstructural inhomogeneity in nanocomposite materials. Noting the inevitability of dispersion nonuniformity, and variations in agglomerate morphology and filler‐matrix interaction, the need to question the application of such models to novel materials arises. Employing the mechanical properties of alumina/epoxy nanocomposites, with known dispersion characteristics, an evaluation of the predictive capability of various models for Young's modulus, strength, and failure strain is made. Comparison between models is accompanied by a discussion of the parameters used in the fitting of macroscopic behavior to microstructural features. © 2005 Wiley Periodicals, Inc. J Appl Polym Sci 98: 869–879, 2005     

Adhesion Effects of Intermediate Layers on the Densification of Ceramic Powders

In the ceramic technology the first step to produce sintered bodies is the manufacturing of powders which then are densified. The adhesion mechanisms between the single particles and the agglomerates produced from them determine the densification process. Starting from theoretical considerations adhesion mechanisms, such as solid bridge formation, adhesive bonding and glide-promoting effects, are discussed in principle. Subsequently, the effects of surface-active substances on the densification behaviour of clay-ceramics and oxide-ceramic bodies are discussed. Further, the evaluation of the action of additives to the powder mixtures on the microstructure of the compacts, such as porsity and texture, leads to a compaction equation which describes the transition from the powder pile to a densified green body.     

纤维素科学与技术研究进展

本文综述纤维素科学与技术的研究进展。阐述了纤维素结构、纤维素的合成、纤维素液晶、功能纤维素、纤维素溶剂、纤维素裂解和纤维素的废物利用等的最新动态。