Review of core-multishell nanostructured models for nano-biomedical and nano-biopharmaceutical application.

The main advantage of a theoretical approach is essential knowledge of the mechanisms that allow us to comprehend the experimental conditions that we have to fulfill to be able to get the desired results. Based on our research in ultrathin crystal structures performed so far, superlattices, Q-wires and Q-dots, we will consider the materials that can act as carriers for medicines and tagged substances. For this purpose we established a shell-model of ultrathin crystals and investigated their fundamental characteristics. This could be considered as a form of nano-engineering. In this paper we will analyze application of nanomaterials in biomedicine, that is to say we will present the recent accomplishments in basic and clinical nanomedicine. Achieving full potential of nanomedicine may be years or even decades away, however, potential advances in drug delivery, diagnosis, and development of nanotechnology-related drugs start to change the landscape of medicine. Site-specific targeted drug delivery (made possible by the availability of unique delivery platforms, such as dendrimers, nanoparticles and nanoliposomes) and personalized medicines (result of the advance in pharmacogenetics) are just a few concepts on the horizon of research. In this paper, especially, we have analyzed the changes in basic physical properties of spherical-shaped nanoparticles that can be made in several (nano)layers and have, at the same time, multiple applications in medicine. This paper presents a review of our current achievement in the field of theoretical physics of ultrathin films and possible ways to materialize the same in the field of nanopharmacy.

Aromaticity, response, and nonlinear optical properties of sumanene modified with boron and nitrogen atoms.

We investigated the effects of substitution on the sumanene benzylic CH2 groups with BH and NH groups using density functional theory computations. Our study shows that various properties of sumanene could be finely tuned for the application in the areas closely related to the materials science. Structural properties are significantly altered with such modifications and other properties as well. Charge distributions were evaluated through natural population analysis (NPA), while stability of investigated structures was investigated using quantum molecular descriptors. Using molecular orbital analysis further insight into the effects of substitution was obtained. Potential of sumanene as a candidate for application in the field of organic electronics is assessed through calculations of exciton binding energy. Non-linear optical properties of investigated structures were investigated using the first hyperpolarizability tensor. Special attention was paid to the aromaticity of sumanene. This property was evaluated employing NICS parameter while for detailed study of obtained results we used NBO and NBOdel analysis.

Sumanene and its adsorption properties towards CO, CO2 and NH3 molecules.

Density functional theory calculations were used in the theoretical investigation of the adsorption properties of sumanene towards molecules considered as common air pollutants: CO, CO2 and NH3. The insignificant perturbation of sumanene after adsorption and the adsorption energies obtained indicate a physisorption mechanism. It was shown that, contrary to carbon nanotubes, sumanene is able to adsorb CO molecules, and that adsorption of CO2 by sumanene is stronger than adsorption of CO2 by C60. To better understand the adsorption characteristics of sumanene, density of states and natural bond order analyses were performed, which showed that chemical interactions exist and that these are more important mostly on the convex side. Better adsorption properties were obtained for the concave side as adsorption is dictated by physisorption mechanisms due to the specific bowl-shaped geometry of sumanene, because of which more negative charge is located precisely on the concave side. Molecular electrostatic potential surfaces were also used in order to better locate the adsorption sites and gain additional details about adsorption.

Specificities of boron disubstituted sumanenes.

In this article we focused on computational research of sumanenes disubstituted by boron where the two carbon atoms are substituted by two boron atoms. Disubstitution of rim carbon atoms with boron atoms significantly affected the geometry of the bowl. The main stability factors were used to determine the stability of isomers. The most stable, the shallowest and the deepest isomers were subjected to further study of NMR parameters, chemical shielding and NICS, aromaticity, bowl to bowl inversion barrier and NBO/NPA analysis. The introduction of boron atoms significantly affected the above parameters, changing the aromatic nature of rings, reducing bowl to bowl inversion barrier and produced charge transfer. The NICS are correlated with bowl depth having the result that the function of the fourth degree of bowl depth does not only correlate well to the bowl to bowl inversion barrier with bowl depth, but also finely correlates the change of the NICS and NICSzz with bowl depth.

Active components of frequently used ß-blockers from the aspect of computational study.

The aim of this study is to investigate the active components of representative drugs for blood pressure regulation by applying quantum mechanical computer codes and comparison of the same for the sake of obtaining knowledge about the properties associated with the electronic structure of given molecules. The study included three well-known, but not theoretically investigated enough, active components of ß-blockers: acebutolol, metoprolol and atenolol. The results are in agreement with the experimental data and were used for initial assumptions concerning the degradation of these compounds.