Effect of gadolinium substitution on the linear thermal expansion of barium sodium niobate

Ba₂NaNb₅O₁₅ (BSN) exhibits a large thermal contraction in its c-axis between 350° and 750°C. This behaviour contributes to a serious cracking problem during its crystal growth. The substitutions of Gd for Ba and/or Na in BSN can be made with either anion or cation compensation. The former, namely, type A, compositions were found to eliminate the thermal contraction behaviors, and had small variations in their linear thermal expansion coefficients, α, between 50° and 650°C. With good ferroelectric and dielectric properties, they showed potentials to replace the BSN crystal in electro-optic devices.     

Designing Zn(II) and Cu(II) derivatives as probes for in vitro fluorescence imaging

New M(II) bis(thiosemicarbazonato) complexes (M = Ni(II), Cu(II) and Zn(II)) featuring allyl groups at the exocyclic nitrogens have been synthesised. The complexes were characterised in solution by spectroscopic methods and their solid state structures determined by single crystal X-ray diffraction using synchrotron radiation. The Zn(II) complex was found to be intrinsically fluorescent and soluble in biocompatible media. The uptake of this Zn(II) complex in HeLa, MCF-7 and IGROV cancer cells was monitored by fluorescence microscopies (epi- and confocal fluorescence imaging). The radiolabelling to (64)Cu(II) bis(thiosemicarbazonato) complex was performed cleanly by transmetallation from the corresponding Zn(II) species using (64)Cu(OAc)(2).     

Dynamic bond constraints in protein Langevin dynamics

Bond constraint algorithms for molecular dynamics typically take, as the target constraint lengths, the values of the equilibrium bond lengths defined in the potential. In Langevin form, the equations of motion are temperature dependent, which gives the average value for the individual bond lengths a temperature dependence. In addition to this, locally constant force fields can shift the local equilibrium bond lengths. To restore the average bond lengths in constrained integration to their unconstrained values, we suggest changing the constraint length used by popular constraint methods such as RATTLE [H. C. Andersen, J. Comput. Phys. 52, 23 (1983)] at each step. This allows us to more accurately capture the equilibrium bond length changes (with respect to the potential) due to the local equilibration and temperature effects. In addition, the approximations to the unconstrained nonbonded energies are closer using the dynamic constraint method than a traditional fixed constraint algorithm. The mechanism for finding the new constrained lengths involves one extra calculation of the bonded components of the force, and therefore adds O(N) time to the constraint algorithm. Since most molecular dynamics calculations are dominated by the O(N2) nonbonded forces, this new method does not take significantly more time than a fixed constraint algorithm.     

Recent applications of capillary electrophoresis-electrospray ionisation-mass spectrometry in drug analysis

This review considers applications in 2004-2005 of capillary electrophoresis-electrospray ionisation-mass spectrometry (CE-ESI-MS) to the detection and determination of small molecular mass drug molecules, taken from the Web of Knowledge database. The molecules of small molecular mass less than 1000 Da are chosen according to selected structural classes in which they give ESI signals primarily as [M + H](+) ions. These structural classes are drugs with amine-containing side chains, drugs with N-containing saturated ring structures, 1,4-benzodiazepines, other heterocyclic hypnotics, steroids, bioactive compounds containing phenolic groups, and miscellaneous molecules. Details are given on the fragmentations, where available, that these ionic species exhibit in-source and in ion-trap, triple quadrupole and time-of flight mass spectrometers. The review then gives a critical evaluation of these recent CE-ESI-MS analytical methods for the detection and determination of these small molecular mass drug molecules. Analytical information on, for example, sample concentration techniques, CE separation conditions, recoveries from biological media and limits of detection are provided.     

Reconstructing visible regions from visible segments

An algorithm is presented for reconstructing visible regions from visible edge segments in object space. This has applications in hidden surface algorithms operating on polyhedral scenes and in cartography. A special case of reconstruction can be formulated as a graph problem: Determine the faces of a straight-edge planar graph given in terms of its edges. This is accomplished inO(n logn) time using linear space for a graph withn edges, and is worst-case optimal. The graph may have separate components but the components must not contain each other. The general problem of reconstruction is then solved by applying our algorithm to each component in the containment relation.Research of this author is supported by the National Science Foundation under grant no. ECS-8351942, and by the Schlumberger-Doll Research Labs, Ridgefield, Connecticut.