Analysis of protein loop conformations is a notoriously difficult task because they do not have easily identifiable regular geometric patterns. |
Therefore, the given stiffness values provide an effective description, obtained from sampling many different linker conformations. |
At some point, increasing error causes major information loss because many conformations populate the average noise sphere. |
Amino acid side chains are known to adopt discrete conformations depending on the local protein environment. |
We then estimate the free energies of all dimer conformations in all-atom molecular mechanics simulations with explicit water. |
For example, oxytocin and vasopressin have about a thousand different conformations in solution, all in dynamic equilibrium one with another. |