Description
The understanding of structure and chemical behavior is a key element in drug-design. Structural characterization is commonly achieved by means of Nuclear Magnetic Resonance (NMR) spectroscopy. Nowadays, anticancer drugs are often based on platinum, which is a sensitive NMR probe, but the correct interpretation of platinum NMR chemical shifts can be challenging. Thus, it would be highly beneficial to develop computational protocol for precise prediction of platinum NMR chemical shifts. The Relativistic Spectroscopy (ReSpect) computational code developed by prof. Kenneth Ruud in Center of Theoretical and Computational Chemistry (CTCC) at University of Tromso, is ideal for the task. Applicant plans to visit CTCC for intensive training in the use of ReSpect code, with focus to calculations of highly relativistic heavy-atom NMR calculations. In turn, the data obtained by applicant will be provided to Norwegian partner as a feedback for the further development of the ReSpect code.
Summary of project results
The main goal of the project, obtaining of intensive training in use of ReSpect code with focus to calculations of heavy-atom NMR chemical shifts was achieved during participant’s stay at the host institution between 23-29th of May, 2016. During the stay, influence of various settings of the ReSpect code, such as functional, basis set and amount of exact exchange in the functional were tested on real-life platinum anticancer drugs (e.g. oxaliplatin) and compared with experimental data. Participant also gained experience with other advanced features of ReSpect software, such as magnetic current and molecular orbital analysis. Participant’s skills in the area of heavy atom NMR chemical shift prediction and computational chemistry in general were considerably increased during the stay. Participant prepared teaching materials and lecture for interested students and researchers. Mobility strengthened the collaboration between participant and the group of prof. Ruud.
Summary of bilateral results
Increased skills/competences of staff