ArticlePloS one2013
Reconciling mediating and slaving roles of water in protein conformational dynamics.
Article in PloS one, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed, 15 citations in OpenAlex.
- Hydration (HJournal of the American Chemical Society · 2025Article
- Engineering diaryl alcohol dehydrogenase KpADH reveals importance of retaining hydration shell in organic solvent tolerance.Protein science : a publication of the Protein Society · 2024Article
- Anisotropic dynamics of an interfacial enzyme active site observed using tethered substrate analogs and ultrafast 2D IR spectroscopy.The Journal of chemical physics · 2023Article
- Significance of triple torsional correlations in proteins.RSC advances · 2019Article
- How Does Solvation Layer Mobility Affect Protein Structural Dynamics?Frontiers in molecular biosciences · 2018Article
- Ion-induced alterations of the local hydration environment elucidate Hofmeister effect in a simple classical model of Trp-cage miniprotein.Journal of molecular modeling · 2017Article
- Article
- Nonlinear backbone torsional pair correlations in proteins.Scientific reports · 2016Article
- Dehydration and Cognition in Geriatrics: A Hydromolecular Hypothesis.Frontiers in molecular biosciences · 2016Article
- Communication routes in ARID domains between distal residues in helix 5 and the DNA-binding loops.PLoS computational biology · 2014Article
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
Abstract
Proteins accomplish their physiological functions with remarkably organized dynamic transitions among a hierarchical network of conformational substates. Despite the essential contribution of water molecules in shaping functionally important protein dynamics, their exact role is still controversial. Water molecules were reported either as mediators that facilitate or as masters that slave protein dynamics. Since dynamic behaviour of a given protein is ultimately determined by the underlying energy landscape, we systematically analysed protein self energies and protein-water interaction energies obtained from extensive molecular dynamics simulation trajectories of barstar. We found that protein-water interaction energy plays the dominant role when compared with protein self energy, and these two energy terms on average have negative correlation that increases with increasingly longer time scales ranging from 10 femtoseconds to 100 nanoseconds. Water molecules effectively roughen potential energy surface of proteins in the majority part of observed conformational space and smooth in the remaining part. These findings support a scenario wherein water on average slave protein conformational dynamics but facilitate a fraction of transitions among different conformational substates, and reconcile the controversy on the facilitating and slaving roles of water molecules in protein conformational dynamics.
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