Effect of dielectric medium on angiotensin converting enzyme inhibitors binding to Zn<Superscript>2+</Superscript>

The Becke3LYP density functional was used to study structural and thermodynamic parameters of bivalent zinc cation complexes with selected substrates and ACE inhibitors (H₂O/OH⁻, neutral forms of captopril, zofenoprilat, omapatrilat, CH₃CONHCH₃, and N-terminal anions of captopril, zofenoprilat, omapatrilat, enalaprilat, perindoprilat, trandolaprilat, and fosinoprilat). The combination of DFT and the conductor-like polarizable continuum model (CPCM) were employed to compute the Gibbs interaction energies (ΔG) between Zn²⁺ and the selected ACE inhibitors for dielectric media with ɛ = 5 (to simulate the protein environment) and for water media (ɛ = 78.39) for comparison purposes. The results show that ΔG is sensitive to the dielectric constant of the environment and that lower dielectric medium favors the binding of inhibitors to the zinc cation.     

Influence of polarity of solvents on the spectral properties of bichromophoric coumarins

Absorption and fluorescence spectra of bichromophoric coumarins were investigated in different solvents and in polymer matrices. These bichromophoric coumarins were composed of a coumarin dimethylamino-substituted at position 7 or unsubstituted coumarin and phthalimide or a 1,8-naphthylimide linked with an iminomethyl bridge to the position 3 or 8 of the coumarin ring. Absorption spectra of 7-dimethylamino derivatives in position 3 of coumarin were quite similar, exhibiting broad bands around 430-440 nm like the parent compound 7-dimethylaminocoumarin-3-carbaldehyde. For coumarin derivatives substituted in position 8, the absorption maximum was shifted to shorter wavelength as for derivatives without position 7 dimethylamino substitution. The most intense fluorescence was observed for 7-(N,N-dimethylamino)-3-[(N-phtalimidoyl)iminomethyl]coumarin in polar solvent, while intense fluorescence was observed for 7-(N,N-dimethylamino)-3-[N-(1,3-dioxobenz[de]isoquinolinyl)iminomethyl]-coumarin in non polar solvent (chloroform), comparable with the fluorescence of 7-amino-4-methylcoumarin. Spectral measurements of bichromophoric coumarins in polymer matrices revealed that the maxima lies in between those for chloroform and methanol yielding more intense fluorescence then in solutions. Completely different solvent effects were observed for 7-(N,N-dimethylamino)-3-[N-(1,3-dioxobenz[de]isoquinolinyl)imino-methyl]coumarin and 7-(N,N-dimethylamino)-3-[(N-phtalimidoyl)iminomethyl]coumarin. With addition of polar methanol the intensity of fluorescence decreases, yielding a Stern-Volmer-like constant of 0.54 dm3 mol?1 for 7-(N,N-dimethylamino)-3-[N-(1,3-dioxo-benz[de]isoquinolinyl)iminomethyl]coumarin and an even higher one of 1.08 dm3·mol?1 for 7-dimethylaminocoumarin-3-carbaldehyde compared to the rather low one of 0.024 dm3 mol?1 for 7-amino-4-methylcoumarin. Contrary to this, addition of methanol under identical conditions brings about an increase in fluorescence intensity of 7-(N,N-dimethylamino)-3-[(N-phtalimidoyl)iminomethyl]coumarin (about 60-fold). The reasons for these different solvent effects are discussed.     

On some consequences of an external magnetic field applied to HTS coils

A computational model which enables to evaluate the distribution of the critical currents, electric fields and the voltage in the winding of a solenoidal high temperature superconducting (HTS) magnets subjected to an external magnetic field parallel with the magnet axis, was developed. The model comes out from the well-known power law between the electric field and the transport current of the HTS tape short sample. It allows to predict the voltage–current V(I) characteristics of both the pancake coils and the complete magnet. The model was applied to the magnet system consisting of 22 pancake coils made of multifilamentary Bi(2223)/Ag tape at 20 K, which is subjected to an external uniform magnetic field parallel with the coil axis. A rather unexpected behavior of the magnet at different operating conditions (operating current and external magnetic field strength) is predicted, analyzed and reported together with a theoretical explanation. On one hand, the external uniform magnetic field parallel with the coil axis increases the resulting magnetic field strength, however, on the other hand it simultaneously decreases the angle between the resulting magnetic field and the tape surface. Thus, the effect of higher magnetic loading caused by the presence of an external magnetic field strength which is acting on individual turns located close to the coil’s flanges is compensated by more favorable orientation of the tape with respect to the resulting magnetic field. As a result, increase in the critical currents of these turns is expected. Further, the results indicate, that in case of the high field HTS insert coils the anisotropy in the I_c(B) characteristic does not play a substantial role. As a consequence, the technology of the production of the tapes for high field insert HTS coils should concentrate rather on the tapes having the current carrying capacity as high as possible, than on the attempt how to decrease the anisotropy in the I_c(B) by changing the architecture of the filaments in the tape.     

The attractor of the scalar reaction diffusion equation is a smooth graph

For the scalar reaction diffusion equation with Dirichlet boundary conditions, it is proved that its maximal compact attractor is the graph of a C¹ function from a subset with nonempty interior of a subspace of the state space the dimension of which is equal to the maximal Morse index of the equilibria of the equation.     

Some exact results for the spin-1/2 Falicov-Kimball model in the strong coupling limit

The spin-1/2 Falicov-Kimball model for electronically driven valence and metal-insulator transitions is studied analytically using strong-coupling perturbation theory. It is shown that in the limit of the infinite interaction strength between localized and itinerant electrons the Falicov-Kimball model undergoes two types of discontinuous valence transitions: the insulator-metal transitions from an integer-valence ground state (n _f = 1) into an inhomogeneous intermediate-valence ground state (0 < n _f < 1) and the insulator-metal transitions from n _f = 1 to n _f = 0. In addition, we discuss the role of the electron-phonon interaction on the mechanism of valence transitions and we present possible extensions of the exact one dimensional results to higher dimensions.     

Molecular characterization and first report of Cryptosporidium genotypes in human population in the Slovak Republic

In our study, we examined 91 fecal samples from five different groups of people containing HIV patients, hemodialysis patients, kidney transplant recipients, immunocompetent humans without clinical signs, and humans with suspected cryptosporidiosis. The purpose of our study was to determine species and genotype composition of representatives of Cryptosporidium spp. using PCR analysis of small subunit ribosomal RNA gene and 60‐kDa glycoprotein gene and examine their phylogenetic relationship. In HIV‐positive/AIDS‐infected group of patients and in hemodialysis patients, no presence of Cryptosporidium species was detected. In two kidney transplant recipients, we detected species/genotypes Cryptosporidium parvum IIaA13G1T1R1 (KT355488) and Cryptosporidium hominis IaA11G2R8 (KT355489) and in two immunocompetent patients with clinical symptoms, we identified Cryptosporidium muris and C. hominis IbA10G2T1 (KT355490). In the group of healthy immunocompetent individuals without clinical signs, we identified species/genotype C. hominis IbA11G2 (KT355491) in one sample.