In the present study simulation methods are applied to investigate butene isomer selectivity in 55 zeolite structures, and to rank the predicted performance of potential zeolite catalysts. The method used is based on a blend of Monte Carlo and molecular dynamics with energy minimization procedures. The TON framework has the highest 'selectivity' followed by RHO and MFI. The calculations indicate that the TON (Theta-1) framework is particularly effective in binding differing butene isomers in differing manners.