Ahh, but the human mind works differently. There was an investigation that found a mathematical formula for knowing where a ball is going to land so you can catch it. IIRC it meant integrating Tan to the fourth power. The scientists said this was the maths the human mind was doing subconciously. Which is baloney! The human sees the flight of the ball and compares it to previous experiences, constantly evaluating position and interpolating with known outcomes.You grossly underestimate how much slower you are than the Cell processor!
You would not be able to complete 1 billion floating point calculations on pen and paper within your life time even if you were some sort of savant. The Cell can do dozens of these every second.
In this case, the human solver would have to visualise the molecule and manipulate it as though a solid model in his mind's eye. That might not be beyond the abilities of a savant, although I doubt you could get the knowledge on the mechanics of folding in there for them to be able to work with it.