As far as I know in the old versions of Materials Studio the MD part (Discover module) was based on the Insight II package, but starting from version 8 it was dropped in favor of the Forcite module. I must admit however, I didn't use any of the latest versions of MS. Anyway, some "coding" can be done in Perl, but API is very rudimentary. As a starting point you can try to follow this short tutorial: http://chembytes.wikidot.com/materials-studio