Calculate optimal surroundings for given reaction mechanism to lower activation energy?

Let's take a reaction that's fairly well understood, which in this case means that the reaction mechanism is known, maybe something like this from [here](http://www.chemtube3d.com/Oppolzer.html): 


[![enter image description here](https://i.stack.imgur.com/o4DE3.png)](https://i.stack.imgur.com/o4DE3.png)


If we know the reaction mechanism, we also know or can infer with some reasonable degree of accuracy the paths of all the atoms between reaction start and finish. 


Is there a way to calculate surroundings, perhaps just electron densities to begin with, in which the activation energy is minimal for this reaction? (Yes, I realize that another way to put this is "can we begin designing a catalyst for this reaction mechanism?")


