Subject: MM calc'n of stereoisomers

From: Matthew Stahl <[email-masked]>
Date: Wed, 20 Apr 1994 10:39:14 -0700 (MST)

Greetings,
	Here are the replies to my original post which read:

>Netters,
>	Is it appropriate to apply molecular mechanics to the
>determination of the relative stability of two stereoisomers?  In other
>words, if a single stereocenter is inverted, should I be able to calculate
>which one is more stable?  Mechanics is normally applied to conformational
>isomers, but not configurational isomers.  Where do stereoisomers fit into
>the picture? 
	
I realize now that the post implied comparison of enantiomers.  What I was
concerned with is the comparison of diasteriomers with mechanics.  Can the
strain energies of diasteriomers (sterioisomers that are not mirror images)
be compared with any validity?
	Thanks again for all the responses.

matt

-------------------------------------------------------------------------