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

B. P. Pandey, Chi Zhang, Xianzhang Yuan, Jian Zi, Yaoqi Zhou

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)


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 alpha-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.
Original languageEnglish
Pages (from-to)1772-1777
Number of pages6
JournalProtein science : a publication of the Protein Society
Issue number7
Publication statusPublished - 2005
Externally publishedYes


  • protein flexibility
  • mean-field statistical theory
  • protein thermodynamics
  • all-atom model

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