Abstract: |
Drug design based on the recent achievements of molecular biology, quantum physics and chemistry, bioinformatics and information technologies is one of the fast developing directions of the high-tech investigations. The main goal of the thesis is to explore the problems and specifics of parallel software design and implementations for virtual screening and computer simulations for drug design applications intended to be executed on a compact computer cluster. Numerical methods leading to simplification of the algorithms and to acceleration of the calculations and improvement of their performance will be developed. These methods will be applied for simulation of the gamma-interferon’s space structure and its receptor, as well as virtual mutagenesis of the protein and experimental test of its effects. The results of the investigations envisaged in the thesis will pave the way for development of international collaboration with leading scientific drug design centres. |
