Computational Chemistry for Radiopharmaceutical Design

Computational chemistry supports our programs in ligand synthesis, coordination chemistry and radiopharmaceutical development by providing a deeper understanding of the physicochemical properties of molecular imaging agents. The combination of experimental studies with computational work helps identify structure-activity relations, and facilitates rational design of next generation radiopharmaceuticals with improved properties. Density Functional Theory (DFT) methods are used to investigate metal-ligand bonding, and elucidate reaction mechanisms as well as calculation on molecular properties like redox potentials, acidity constants (pKa-values), electrostatic potential maps, vibrational and electronic absorption spectra, ESR tensors, and NMR chemical shifts.