Novel Computational Chemistry for Molecular Design of Radioactive Metal Complexes

We are now developing a novel molecular modelling of Re and Tc complexes combined with the molecular mechanics and the molecular dynamics for estimating the partition coefficient of these complexes between water and 1-octanol (LogP). The MM potential parameters developing with MOMEC program were fitted to all relevant X-ray crystal structures of [TcO(DMSA)₂]^- and [ReO(DMSA)₂]^- (DMSA: dimercaptosuccinic acid). The MM potential parameters were transferred to that in the MD program, MASPHYC. The MD simulations also indicate that a quantitative structure property relationship (QSPR) is obtained, which relates the internal energy difference between the Tc/Re-DMSA complexes in water phase and that in 1-octanol phase with experimental LogP value.