Thanks for your response. I did chemistry and physics and uni (almost 30 years ago now) and I remember how complex some of the computer modelling that was done at the time was (even for very simple things - I think we looked at a model of what happened when a proton and a hydrogen atom came into close proximity).

Since then things have advanced hugely - both in biochem and in computing - and I was curious to see what might have been done. Also, hard science is fundamentally pattern recognition, isn't it: it requires that given the same inputs, the same output is consistently delivered.