Department of Physics, Chemistry and Pharmacy
University of Southern Denmark
Abstract:
Transition metals in biological systems pose a formidable challenge in modern quantum chemistry. Unfortunately, these metals are close to everywhere in biological systems. For instance, about one-third of all enzymes contain a transition metal.
The main issues when dealing with transition metals are (i) the metal typically demands so-called complete active space (CAS) methods with billions of electron configurations included. This quickly becomes computationally costly. (ii) Relativistic effects can be sizable. Addressing these effects also becomes computationally demanding. (iii) The relevant chemistry usually occurs in a surrounding solvent or within a protein environment that also needs to be taken into account, both in terms of the nuclear dynamics as well as the electronic interactions between the metal and the environment.
In this talk, we demonstrate how challenges (i)–(iii) can be tackled efficiently and accurately. We discuss how this allows us to understand a part of the global carbon cycle, enzymes that can boost the production of biofuel, and new drugs against cancer.
Location: D-IAS Aud. (V24-501a-0), Danish Institute for Advanced Study - DIAS.
The event is open to all.
- Organizer: SDU Quantum Hub
- Address: Fioniavej 34, 5230 Odense M
- Contact Email: qm@sdu.dk
- Add to your calendar: https://eom.sdu.dk:443/events/ical/f7c8e8f1-0752-4d8a-918a-569f1a65a71a