Protein flexibility prediction by an all‐atom mean‐field statistical theory

We extended a mean‐field model to proteins with all atomic detail. The all‐atom mean‐field model was used to calculate the dynamic and thermodynamic properties of a three‐helix bundle fragment of Staphylococcal protein A (Protein Data Bank [PDB] ID 1BDD) and α‐spectrin SH3 domain protein (PDB ID 1SHG). We show that a model with all‐atomic detail provides a significantly more accurate prediction of flexibility of residues in proteins than does a coarse‐grained residue‐level model. The accuracy of flexibility prediction is further confirmed by application of the method to 18 additional proteins with the largest size of 224 residues.