COMPUTATIONAL DESIGN OF BIOMIMETIC COMPOUNDS - UREASE AN EXAMPLE

A combination of database, molecular mechanical and molecular dynamica l analyses has been used to find/design a series of structural urease model systems. Although the crystal structure of urease is known, the solid state structure does not contain a urea substrate molecule and a lot still needs to be learnt about the coordination of urea to nickel . The crystal structure of urease and the proposed mechanism of its ac tion were used to define the parameters for a model compound. The idea s used to design the urease mimic could be used to design many other b iomimetic systems. (C) 1998 Elsevier Science B.V.