As an insider to both fields (and specifically their juncture to molecular dynamics).
What you are discussing is of course being studied but the problem is that it is a lot more computationally expensive. We do have simulations of simple (read very small) proteins folding and unfolding but for larger ones the computational time to watch them fold can be gigantic, if not impossible due to the fact that proteins often fold as they are being made. Which means including a much larger process into a folding one which just further stresses computational resources.
This computational problem is so enormous that a company at the cutting edge of research D.E. Shaw built a specialized computer solely for simulating proteins. Also most of the software used for this until recently had abandoned multi-GPU paralellism because it didn't scale well. The pandemic caused the need to simulate the virus on the entirety of Summit and introduced some work back into that route but it is still specialized (and wouldn't help for systems below a certain size anyways).
Also my previous points have been for atomic models (e.g. we treat everything more like newtonian particles and ignore quantum effects) some things definitely need more resolution and at that level you are lucky to see protein fluctuations let alone folding.
> This computational problem is so enormous that a company at the cutting edge of research D.E. Shaw built a specialized computer solely for simulating proteins.
My memory is a little rusty, but I believe yes. If I remember correctly simulation of the virus helped medically in a few ways. Specifically I think it gave insight into the mRNA vaccines and what sequences to use to make them effective (by basically making a slightly worse spike protein). I am sure it helped in drug discovery as I know our lab used simulations to suggest some potential drug pockets. There were some really good talks about it at NVIDIA's GTC last year or so (maybe more at this recent GTC but I had too much going on personally to watch the VODs).
What you are discussing is of course being studied but the problem is that it is a lot more computationally expensive. We do have simulations of simple (read very small) proteins folding and unfolding but for larger ones the computational time to watch them fold can be gigantic, if not impossible due to the fact that proteins often fold as they are being made. Which means including a much larger process into a folding one which just further stresses computational resources.
This computational problem is so enormous that a company at the cutting edge of research D.E. Shaw built a specialized computer solely for simulating proteins. Also most of the software used for this until recently had abandoned multi-GPU paralellism because it didn't scale well. The pandemic caused the need to simulate the virus on the entirety of Summit and introduced some work back into that route but it is still specialized (and wouldn't help for systems below a certain size anyways).
Also my previous points have been for atomic models (e.g. we treat everything more like newtonian particles and ignore quantum effects) some things definitely need more resolution and at that level you are lucky to see protein fluctuations let alone folding.