ArticleBiophysical journal2013
Conformational contribution to thermodynamics of binding in protein-peptide complexes through microscopic simulation.
Article in Biophysical journal, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Platinum Stabilises a Molten-Globule Conformation of a Small Globular Cytosolic Protein SUMO1.Chemistry, an Asian journal · 2025Article
- Co-operative intra-protein structural response due to protein-protein complexation revealed through thermodynamic quantification: study of MDM2-p53 binding.Journal of computer-aided molecular design · 2017Article
- On the relationship between NMR-derived amide order parameters and protein backbone entropy changes.Proteins · 2015Article
- Microscopic insights into the NMR relaxation-based protein conformational entropy meter.Journal of the American Chemical Society · 2013Article
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Authors and funding
3 authors.
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Abstract
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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