A new molecular mechanics force field for the design of oxotechnetium(V) and oxorhenium(V) radiopharmaceuticals

Force field parameters for the modeling of oxotechnetium(V) and oxorhenium(V) complexes with amine, amide, imine, carboxylate and thiolate donors have been derived and optimized using an automated procedure. With these force field the structure of a novel radio-pharmaceutical was predicted successfully.