Molecular Mechanics Modeling of the Cobaloximes and Reevaluation of the Parameters for Modeling of the Cobalt Corrins

Parameters for the molecular mechanics modeling of organometallic and nonorganometallic cobaloximes using a modified version of the MM2(87) force field are described. The parameters developed for modeling the Co−C bond in alkylcobaloximes are used for modeling alkylcobalamins. Modifications to the parameters previously employed for modeling cobalt corrins with MM2(87) for use in a force field that treats the coordination sphere of a metal ion by 1,3-nonbonded interactions are reported.