Balanced contributions for TU games with awards and applications

Calleja et al. [Calleja, P., Borm, P., Hendrickx, R., 2005. Multi-issue allocation situations. European Journal of Operational Research 164, 730–747] introduced multi-issue allocation situations with awards. In this paper, we extend the classical model of cooperative games with transferable utility to the cooperative games with transferable utility and awards. We define a run-to-the-bank rule for cooperative games with transferable utility and awards and characterise it in terms of a property of balanced contributions. We apply our main result to bankruptcy problems and multi-issue allocation situations with awards.     

Sensitive determination of traces of boron in waters,fertilizers na geological and biological materials by isotope-dilution mass spectrometry

A method is described for determining traces of boron in water, fertilizers, geological and biological (reference) materials by isotope-dilution mass spectrometry after separation on an Amberlite IRA-743 borate-selective ion-exchange column. Boron (–250 ng g^?1) in water can be determined with an accuracy of 5–20% (computed on a 2s basis). After correction for weighing errors and for moisture, content, which varied from 0 to 8% for the samples tested, 1–35 μg g^?1 boron in “dry” fertilizer, biological or geological sample can be assayed with an accuracy of 5–30% (2s). In an IAEA interlaboratory program on a simulated fresh water, the method yielded a value of 24.3 +? 2 μg l^?1, compared to the make-up value of 25 μg l^?1.     

Development of Novel Isoindolone-Based Compounds against Trypanosoma brucei rhodesiense

This study identified the isoindolone ring as a scaffold for novel agents against Trypanosoma brucei rhodesiense and explored the structure-activity relationships of various aromatic ring substitutions. The compounds were evaluated in an integrated in vitro screen. Eight compounds exhibited selective activity against T. b. rhodesiense (IC₅₀<2.2 μm ) with no detectable side activity against T. cruzi and Leishmania infantum. Compound 20 showed low nanomolar potency against T. b. rhodesiense (IC₅₀=40 nm ) and no toxicity against MRC-5 and PMM cell lines and may be regarded as a new lead template for agents against T. b. rhodesiense. The isoindolone-based compounds have the potential to progress into lead optimization in view of their highly selective in vitro potency, absence of cytotoxicity and acceptable metabolic stability. However, the solubility of the compounds represents a limiting factor that should be addressed to improve the physicochemical properties that are required to proceed further in the development of in vivo-active derivatives.     

The electronic structure and spectrum of Mo(CN)8(3-)

State of the art CASSCF and CASPT2 calculations have been performed to elucidate the nature of the electronic transitions observed in the experimental spectrum of the octacyanomolybdate(V) cation. Assuming a triangular dodecahedral structure for this complex gives a convincing agreement between theory and experiment. All absorption bands are assigned to low-lying charge-transfer transitions involving excitations from ligand orbitals to 4dx2-y2. The calculated molecular orbitals reveal weak pi interactions between the metal and ligand orbitals, compared to much stronger sigma interactions. This calculated electronic structure substantiates the previous hypothesis concerning the giant spin ground states of magnetic clusters and networks containing Mo(CN)8(3-) as a constituent part.     

Updating a chiral separation strategy for non-acidic drugs with capillary electrochromatography applicable for both chlorinated and non-chlorinated polysaccharide selectors

A generic strategy for the chiral separation of non-acidic pharmaceuticals was updated to complete an approach defined earlier. The selected chiral stationary phases are all polysaccharide selectors, chlorinated, and non-chlorinated, namely Lux(?) Amylose 2, Chiralcel(?) OD-RH, Lux(?) Cellulose 4, and Chiralpak(?) AD-RH. In this study, the screening step of a strategy defined earlier was updated and the optimization steps were re-evaluated for the applied chiral stationary phases. These screening and optimization conditions were studied by analyzing 20 pharmaceuticals at different organic modifier contents, temperatures, or applied voltages. The proposed chiral separation strategy was then evaluated with a test set of 19 non-acidic drugs. Seventeen compounds (89.5%) of the latter set could be resolved of which eight (42%) were baseline separated. The strategy thus proved to be applicable on compounds different from those used for its development.     

DYNGA: a general purpose QM-MM-MD program. I. Application to water

We present a general purpose QM-MM-MD engine (DYNGA) designed to test alternative hybrid Hamiltonians geared towards the treatment of problems of interest in structural biology including the use of experimental data constraints. In this first presentation we use DYNGA to explore the behaviour of a traditional QM-MM approach in the treatment of the water—water interaction. We find the potential energy hypersurface for the water dimer computed with the HF 4–31G*/TIP3P hybrid Hamiltonian tends to be too flat. We also explore the effect of using traditional QM-MM techniques on proton wires and conclude there is a need for improvement, possibly addressed by using polarizable force fields.