Quantum mechanical applications in spectroscopy and computational drug design

Abstract

Understanding the inherent chemical and physical properties of chemotherapeutic drugs at the detailed molecular level is essential to solve the problem of resistance. This understanding leads to the improvement of existing drugs and the discovery of more effective ones. In this thesis, different classes of chemotherapeutic drugs are investigated by applying different combinations of experimental and computational techniques. Each combination is carefully tailored to achieve the best outcome. The interaction with the surrounding environment is discussed at an increasing level of sophistication, from gas phase to solution to a more complex biological environment