期刊
PROTEIN SCIENCE
卷 14, 期 7, 页码 1772-1777出版社
WILEY
DOI: 10.1110/ps.041311005
关键词
protein flexibility; mean-field statistical theory; protein thermodynamics; all-atom model
资金
- NIGMS NIH HHS [R01 GM068530, R01 GM 966049, R01 GM 068530] Funding Source: Medline
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 1 SHG). 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 IS additional proteins with the largest size of 224 residues.
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