As for simulation and software, I'm all for it, with one main caveat. All the tools and technology will become interesting and come to life once we figure out some cool things to _do_ with them. To get there, though, we need to learn enough of the theory and applications to start formulating specific interesting questions. It doesn't even have to be a grand research idea, it could even be some good and interesting exercises from a chemistry textbook, which can be fruitfully and interestingly approached via simulation.
To avoid putting the cart before the horse, let's gather some real requirements before designing new systems. To formulate these requirements will work on our part -- fun work -- to learn enough about the application domain that we become the _users_ of whatever software we may develop.