Why is protein folding such an expensive computing operation?

Thus, while each "step" of a protein folding simulation can only simulate approximately 1 femtosecond, the amount of time one must simulate in order to have a decent chance of observing the protein folding is many orders of magnitude longer than that. read more

Protein folding is the process by which a protein structure assumes its functional shape or conformation. It is the physical process by which a polypeptide folds into its characteristic and functional three-dimensional structure from random coil. read more

The reason for the computational intensity of simulating the folding of proteins is the difference in timescales between the movement of atoms and the folding of proteins. Let me be more specific. In a simulation of protein folding the computer stores a representation of the spatial arrangement of the atoms in an unfolded protein. read more