Molekulární modelování povrchů nanovláken modifikovaných antibakteriálními činidly

Abstract

This diploma thesis connects two fast growing disciplines, the nanofiber industry and computer modelling of chemical structures. The promising contribution of this work is to understand the behaviour of various antibacterial agents on the surface of nanofibres with the possibility of creating new antibacterial systems in the future. Nystatin, chlorhexidine and dodecyltrimethylammonium bromide were selected as antibacterial molecules for this work, which where subsequently placed on the surface of the nylon 6,6 and polylactic acid chains. All activities took place in the modelling environment of the Materials Studio 4.2. In particular, the types of interactions between the molecule and the surface were observed, as well as the movement of molecules on the surface, by which diffusion coefficient of the molecules on the given surface types were determined.