The Computer-Aided Design,Synthesis, and Activity Prediction of New Leucine Aminopeptidase Inhibitors

The design, stereo-, and enantioselective synthesis and activity prediction of aminophosphonic acids as new leucine aminopeptidase inhibitors will be discussed.     

Synthesis and properties of BaCe1−xYxO3−δ–BaWO4 composite protonic conductors

Barium cerate doped by trivalent rare earth metal ions is a potentially huge component of materials for electrochemical industry due to its high protonic conductivity. However, the poor chemical stability especially in the presence of CO₂, SO₂ or H₂O, resulting in decreasing the mechanical durability of obtained materials, limits their possible applications. The new approach towards stable ceramic protonic conductors with high electrical conductivity is presented. Thermal stability of yttrium doped (10 mol%) of BaCeO₃ was enhanced by forming the composite material BaCe_0.9Y_0.1O₃–BaWO₄ (10 mol% of BaWO₄). The synthesis was performed by solid-state reaction method. The detailed study of thermal decomposition of starting powders mixture was performed using thermogravimetry and differential thermal analysis (TG/DTA) techniques combined with Evolved Gas Analysis (EGA—mass spectrometry). Structure, phase composition and microstructure together with thermal stability of sintered materials were determined. The exposition tests were performed to characterise the stability of composites in carbon dioxide and water vapour-rich atmospheres. The samples were exposed to atmosphere containing CO₂/H₂O (7 % of CO₂ in air, 100 % RH) at temperature of 25 °C for 300 h. Thermal analysis supplied with mass spectrometry was applied to analyse the materials after the test. The results of this experiment showed better chemical resistance of composite material—BaCe_0.9Y_0.1O₃ with 10 mol% of BaWO₄ compared to single phase material.     

One-Step Formation of N-Alkenyl-malonamides and N-Alkenyl-thiomalonamides from Carbamoyl Meldrum's Acids

A one-pot synthesis for the preparation of N-alkenyl-malonamides and N-alkenyl-thiomalonamides was developed. 5-[Hydroxy/mercapto(aryl/alkylamino)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione act as a source of ketenes that react with the tautomeric form of alkyl-(2-phenyl-propylidene)-amines. A possible [2 + 2] or [4 + 2] cycloaddition product of ketene to imines was not observed.     

Threshold strangeness production in pp interactions

During the actual lectures, features of the COSY-Jülich accelerator were presented, followed by a short summary of ongoing experiments at the COoler SYnchrotron COSY using internal as well as external beams in the range of 45 MeV to 2.5 GeV. Here the research of the COSY-11 collaboration is presented. This °⁰ facility studies the hidden and open strangeness production observing the ν and η′ as well the K⁺Y and K⁺K^? production in the proton—proton interactions at the respective thresholds.     

A dichotomy for the convex spaces of probability measures

We show that every nonempty compact and convex space M of probability Radon measures either contains a measure which has ‘small’ local character in M or else M contains a measure of ‘large’ Maharam type. Such a dichotomy is related to several results on Radon measures on compact spaces and to some properties of Banach spaces of continuous functions.     

On the optimal robust solution of IVPs with noisy information

We investigate the optimal solution of systems of initial-value problems with smooth right-hand side functions f from a Hölder class \(F^{r,\varrho }_{\text {reg}}\), where r ≥ 0 is the number of continuous derivatives of f, and ? ∈ (0, 1] is the Hölder exponent of rth partial derivatives. We consider algorithms that use n evaluations of f, the ith evaluation being corrupted by a noise δ_i of deterministic or random nature. For δ ≥ 0, in the deterministic case the noise δ_i is a bounded vector, ∥δ_i∥≤δ. In the random case, it is a vector-valued random variable bounded in average, (E(∥δ_i∥^q))^1/q ≤ δ, q ∈ [1, + ∞). We point out an algorithm whose L_p error (p ∈ [0, + ∞]) is O(n ^{? (r + ?)} + δ), independently of the noise distribution. We observe that the level n ^{? (r + ?)} + δ cannot be improved in a class of information evaluations and algorithms. For ε > 0, and a certain model of δ-dependent cost, we establish optimal values of n(ε) and δ(ε) that should be used in order to get the error at most ε with minimal cost.     

Characteristics of X-H···π interactions: ab initio and QTAIM studies

The MP2/6-311++G(d,p) calculations were performed on several hydrogen-bonded systems. Different complexes were taken into account to analyze various types of hydrogen bonds, possessing different types of proton donors and proton acceptors as well as characterized by the broad range of the interaction energy. The Quantum Theory of Atoms in Molecules is applied. The results of the hybrid variational-perturbational approach are discussed. The unique properties of hydrogen bonds, where π-electrons act as the proton acceptor (X-H···π), are analyzed, and these interactions are compared with the other types of hydrogen bonds, mainly with C-H···Y interactions. It is shown that for X-H···π systems the ellipticity at the bond critical point of the proton···acceptor interaction is much greater than for the other types of hydrogen bonds. However, both X-H···π and C-H···Y interactions are characterized by the dominance of the dispersive energy.