Effect of alloying on the electronic structure and magnetic properties of Fe,Co and Ni with Au and Ag

We use the self-consistent, augmented space recursion technique to study the electronic structure and magnetic properties of alloys of the transition metals, Fe, Co and Ni with the noble metals, Ag and Au. We analyse the effect of local environment and the hybridization between the constituent bands on the electronic and magnetic properties.     

Charpy-impact-toughness prediction using an “effective” grain size for thermomechanically controlled rolled microalloyed steels

Thermomechanically controlled rolling of steel plate can involve substantial straining in the intercritical temperature region, which may result in the final ferrite grains not fully recrystallizing, and, hence, the presence of low-angle grain boundaries. It is shown in this article that a Nb-microalloyed thermomechanically controlled rolled (TMCR) steel can contain a high proportion of low-angle grain boundaries (the extent depending on the thermomechanically controlled rolling schedule) and that during toughness testing, the crack front ignores boundaries with less than a 12 deg misorientation. Thus, the average microstructural unit experienced by the crack front (i.e., the cleavage facet) is significantly larger than the average metallographic, two-dimensional grain size. Consequently, use of the metallographic grain size gives a poor prediction of the impact transition temperature (ITT) and fracture stress for these steels. It is also shown that the micromechanism of crack initiation and propagation involves grain-boundary carbides and groups of closely aligned grains that act as single “effective” grains.     

Error-checking compilers and portability

One of the major purposes of a high-level language is to provide a large measure of machine-Independence in the specification of algorithms. Definitions of languages such as FORTRAN IV and ALGOL 60 encourage compatibility between various implementations. Language specifications are inadequate in that they normally underdefine a language. In particular, the specifications do not normally demand a response to a language violation. The freedom normally given to an implementor to decide the degree and nature of error detection and response hinders portability and may lead to-unexpected results when moving code from one machine to another or even when changing implementations on the same machine. To support the contention that languages should specify a response to violations, an analysis of four FORTRAN IV implementations and a FORTRAN IV verifier was conducted. The study showed that different implementations often lead to different results for the same illegal program. A study of programmers also revealed that they cannot be relied upon to avoid language violations without compiler aids.     

Peptide-assisted synthesis of gold nanoparticles and their self-assembly

A novel gold nanoparticle-tripeptide (GNP-tripeptide) conjugate was prepared by peptide in-situ redox technique at ambient temperatureusing a newly designed tripeptide. This new tripeptide was nso designed that it has a C-terminus tyrosine residue, which reduced Au+3 to Au, and the terminally located free amino group was bound to the gold nanoparticle (GNP) surface resulting in highly stable Au colloids. The average diameter of the tripeptide-stabilized GNP is 8.7 +/- 2.3 nm. Tripeptide bound gold nanoparticles formed three-dimensional assemblies in the presence of an excess of similar or disimilar tripeptides. The aggregation of GNPs results in a red shift in the surface plasmon resonance from lambda max = 527 to 556 nm. The effect of the solvent, concentration, and nature of the tripeptides on the assembly process were investigated by TEM and UV-visible spectroscopy.     

Oligosaccharide mimics containing galactose and fucose specifically label tumour cell surfaces and inhibit cell adhesion to fibronectin

With the aim of establishing a versatile and easy synthesis of branched saccharides for biological applications, we used molecular-dynamics simulations to model Lewis(y) to two classes of di- or triantennary saccharide mimetics. One set of mimetics was based on 1,3,5-tris(hydroxymethyl)cyclohexane (TMC) as the core, the other on furan, and both were derivatised with galactose and/or fucose. The TMC-based saccharides were biotinylated, while the furan disaccharides were treated with maleimide-activated biotin in a Diels-Alder fashion to yield oxazatricyclodecanes (OTDs). These were then assayed as cell-surface labels in human colon (SW480 and CaCo-2), liver (PLC), Glia (U333 CG 343) and ovary (SKOV-3) tumour cell lines. Discrete staining patterns were observed in all cells, usually at one or two poles of the cells, particularly with the asymmetric 3-beta-L-fucopyranosyloxymethyl-4-beta-D-galactopyranosyloxymethyl-OTD. Normal SV40-transformed fibroblasts (SV80) showed no staining. Adhesion of the highly metastatic mouse melanoma line B16 F10 to fibronectin was inhibited by 80 % by the TMC-digalactoside and by 30 % by 3,4-bis-(beta-D-galactopyranosyloxymethyl)furan. None of the saccharide mimetics inhibited the adhesion of the less metastatic B16 F1 line. Migration of B16 F10 cells through Matrigel was greatly inhibited by the TMC-digalactoside and weakly inhibited by the TMC-trigalactoside. The saccharide mimetics that had shown the best structural agreements with the terminal saccharides of Lewis(y) in the molecular dynamics simulation were also the most biologically potent compounds; this underlines the predictive nature of molecular dynamics simulations. The use of the non-saccharide cores enabled us to adapt spacer lengths and terminal saccharides to optimise the structures to bind more avidly to cell-surface lectins.