Water is essential for life. In human body, about 99% of all existing molecules are water molecules. Water molecules enable the carefully regulated functions in cells, including molecular interactions between distinct components. Water plays a significant role also in drug molecule binding to its target protein. In this project, we will investigate the role of water molecules related to drug resistance and selectivity. This study examines the behaviour and movements of water molecules in drug binding pockets by simulations conducted in supercomputer environment. We will also design and make new inhibitor drug molecules based on the information gained from the simulations. The results of this research project can support the design of new safer drugs and provide guidance for personalised medicine options, especially for cancer patients.

2025

2029