Ph.D. topics

Optimization of element-specific (bio)-organic ligands using theoretical chemistry

Lukas Waurick

Prof. Dr. Thorsten Stumpf, Dr. Björn Drobot (HZDR)

Radiation research on biological systems

02/2022 – 02/2025

Lanthanides are a sought-after raw material for use in microelectronics, for example. However, they behave very similarly to each other chemically, meaning that selective separation has only been possible to a limited extent to date. Nevertheless, in order to optimize the extraction of lanthanides, it is necessary to understand the fundamental properties of the chemical bond to them. In the past, biopolymers have proven to be high-affinity ligands for binding to lanthanides and are therefore of particular interest for research into the binding conditions.

The aim of this work is to use various methods of theoretical chemistry to analyze known complex compounds with lanthanides and to derive new ligands for high-affinity and selective complex formation. First, molecular dynamics simulations are carried out with the reference ligand calmodulin EF4 and the trivalent lanthanides lanthanum, samarium and europium. At the same time, a hybrid method of density functional theory and force field calculations will be developed to sort a large number of short peptides according to their affinity to a specific lanthanide. The resulting ligands and other high-affinity complexing agents are characterized using density functional theory calculations.

This work is part of the project “PepTight” (Let biology take over - peptides ensnare crucial raw materials: the “natural” separation of lanthanides), which is funded by the German Federal Ministry of Education and Research under grant number 031B1122A.