Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

We have developed a novel molecular modelling technique for radiopharmaceutical Tc and Re complexes combined with molecular mechanics (MM) and molecular dynamics (MD) for estimating the partition coefficient of these complexes between water and l-octanol (logP). The field force parameters developed with a MM program, "MOMEC" were fitted to all relevant X-ray crystal structures of [^99mTcO(DMSA)₂]^- and [¹⁸⁸ReO(DMSA)₂]^- (DMSA: dimercaptosuccinic acid). The force field parameters were transferred to those in a MD program, "Material Explorer". The MD simulations also indicate that a quantitative structure property relationship (QSPR) was optained, which relates the internal energy difference between the Tc/Re-DMSA derivatives in the water phase and that in l-octanol phase with the experimental logP value.