Computational design of biomimetic compounds: urease an example

A combination of database, molecular mechanical and molecular dynamical 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 action were used to define the parameters for a model compound. The ideas used to design the urease mimic could be used to design many other biomimetic systems. (C) 1998 Elsevier Science B.V.