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• W2766720172 abstract "Normal mode analysis (NMA) can facilitate quick and systematic investigation of protein dynamics using data from the Protein Data Bank (PDB). We developed an elastic network model-based NMA program using dihedral angles as independent variables. Compared to the NMA programs that use Cartesian coordinates as independent variables, key attributes of the proposed program are as follows: (1) chain connectivity related to the folding pattern of a polypeptide chain is naturally embedded in the model; (2) the full-atom system is acceptable, and owing to a considerably smaller number of independent variables, the PDB data can be used without further manipulation; (3) the number of variables can be easily reduced by some of the rotatable dihedral angles; (4) the PDB data for any molecule besides proteins can be considered without coarse-graining; and (5) individual motions of constituent subunits and ligand molecules can be easily decomposed into external and internal motions to examine their mutual and intrinsic motions. Its performance is illustrated with an example of a DNA-binding allosteric protein, a catabolite activator protein. In particular, the focus is on the conformational change upon cAMP and DNA binding, and on the communication between their binding sites remotely located from each other. In this illustration, NMA creates a vivid picture of the protein dynamics at various levels of the structures, i.e., atoms, residues, secondary structures, domains, subunits, and the complete system, including DNA and cAMP. Comparative studies of the specific protein in different states, e.g., apo- and holo-conformations, and free and complexed configurations, provide useful information for studying structurally and functionally important aspects of the protein." @default.
• W2766720172 created "2017-11-10" @default.
• W2766720172 creator A5045201764 @default.
• W2766720172 creator A5087331847 @default.
• W2766720172 date "2017-11-04" @default.
• W2766720172 modified "2023-10-11" @default.
• W2766720172 title "Normal mode analysis as a method to derive protein dynamics information from the Protein Data Bank" @default.
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• W2766720172 doi "https://doi.org/10.1007/s12551-017-0330-2" @default.
• W2766720172 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/5711701" @default.
• W2766720172 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29103094" @default.
• W2766720172 hasPublicationYear "2017" @default.
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