It is unknown how proteins "figure out" so rapidly what the correct folding is. It takes a protein only seconds to fold. But if a computer were to execute the following algorithm:
- Find every possible folding.
- Compute attractions and repulsions between amino acids.
- Find the most energetically stable folding.
...it would take many years for even a very small protein.
Applications:
- Drug design: designing a drug with a particular shape (to fit in a receptor)
- Determining the function of proteins for which the amino acid sequence is known
- Determining why incorrect foldings occur