Journal
BIOPHYSICAL JOURNAL
Volume 104, Issue 6, Pages 1274-1284Publisher
CELL PRESS
DOI: 10.1016/j.bpj.2012.12.058
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Funding
- Council of Scientific and Industrial Research, India
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We extract the thermodynamics of conformational changes in biomacromolecular complexes from the distributions of the dihedral angles of the macromolecules. These distributions are obtained from the equilibrium configurations generated via all-atom molecular dynamics simulations. The conformational thermodynamics data we obtained for calmodulin-peptide complexes using our methodology corroborate well with the experimentally observed conformational and binding entropies. The conformational free-energy changes and their contributions for different peptide-binding regions of calmodulin are evaluated microscopically.
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