Mechanism of Solvent Control of Protein Dynamics

We find that the coupled interactions between protein and water polarization fluctuations play a dominant role in driving the configuration space random walk of solvated proteins. We perform atomistic molecular dynamics simulations on five proteins. Owing to a very low dielectric constant of protein...

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Bibliographic Details
Published in:Physical review letters 2019-02, Vol.122 (5), p.058101-058101, Article 058101
Main Authors: Mukherjee, Saumyak, Mondal, Sayantan, Bagchi, Biman
Format: Article
Language:English
Subjects:
Energy spectra
Molecular dynamics
Proteins
Random walk
Variations
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Summary:We find that the coupled interactions between protein and water polarization fluctuations play a dominant role in driving the configuration space random walk of solvated proteins. We perform atomistic molecular dynamics simulations on five proteins. Owing to a very low dielectric constant of protein, its dipolar groups experience forces from water along with local forces due to protein atoms. Energy fluctuations reveal a pronounced anticorrelation between protein and water contributions. The protein energy spectrum shows bimodal 1/f noise, which can be attributed to the influence of water on the dynamics of protein.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.122.058101