[en] Within the framework of density functional theory, a theoretical study of structural features of non-carbon boron nitride nano tubes alloyed with titanium (Ti) elements has been carried out. The boron nitrides nano tube has been chosen as the object of research. With the implementation of the density functional theory method and the use of the WIEN2k software package, the electronic structure of boron nano tubes has been studied, and results obtained have been compared with the data of experimental measurements. Further, with the substitution of one Ti atom in the boron nano tubes crystal lattice, the band structure of the boron nano tubes + Ti system and the changes occurring in it have been studied. (author)

[en] The important functions that CDKs perform in cell division and cell cycle regulation made central protein kinase of Saccharomyces cerevisiae CDC28 a target model for structural and functional analysis. The 3D models of CDC28 protein kinase using molecular modeling techniques will enlarge our understanding of the phosphorylation mechanism and the structural changes of mutant kinases. The structural template for S. cerevisiae CDC28 was identified from PDB (Protein Databank) using BLASTP (basic local alignment search tool for proteins). Template-target alignments were generated for homology modeling and checked manually for errors. The models were then generated using MODELLER and validated using PROCHECK followed by energy minimization and molecular dynamics calculations in AMBER force field.

[en] Computer simulation is used for comparative investigation of the molecular dynamics of rhodopsin containing the chromophore group (11-cis-retinal) and free opsin. Molecular dynamics is traced within a time interval of 3000 ps; 3 × 10⁶ discrete conformational states of rhodopsin and opsin are obtained and analyzed. It is demonstrated that the presence of the chromophore group in the chromophore center of opsin influences considerably the nearest protein environment of 11-cis-retinal both in the region of the β-ionone ring and in the region of the protonated Schiff base bond. Based on simulation results, a possible intramolecular mechanism of keeping rhodopsin as a G-protein-coupled receptor in the inactive state, i.e., the chromophore function as an efficient ligand antagonist, is discussed.

[en] Based on the example of a nanopowder system ZrO₂–3% mol Y₂O₃ with atmospheric humidity interaction, the possibility of exothermic heterophase electrochemical energy conversion to electric energy is shown. Electrical properties and structure of the experimental sample were studied under gradient molecular flux density of humidity during sample saturation. The idea of development of the novel chemo-electronic converter device based on nanoscale dielectrics as ZrO₂–3% mol Y₂O₃ is proposed.

[en] The exothermic heterogeneous electrochemical energy conversion to the electric energy through interaction of the ZrO₂ based nanopowder system with atmospheric moisture have been explored within this work. Electrical properties of the experimental samples were investigated during humidification at the conditions of molecular flux density gradient. The morphological features of the surface cross-section and aggregates of 3 mol% Y₂O₃ doped ZrO₂ nanopowder systems were investigated. Initial conditions for molecular dynamics modelling of the adsorption processes were obtained. A novel approach for developing of chemo-electronic converters based on nanoscale processes and materials with dielectric conductivity type proposed. (paper)