Yes, but those are simulations of classical mechanics models of molecules which are known to be very limited when it comes to atom-scale objects. We have anothe

Yes, but those are simulations of classical mechanics models of molecules which are known to be very limited when it comes to atom-scale objects. We have another model that was much more useful there (Schroedinger's equation) but it is only computationally tractable for systems of few atoms. We do not have the computational power to work out the consequences of the model for proteins.