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Published on: August 14, 2009
Mechanism of Solvent Control of Protein Dynamics
Saumyak Mukherjee1, Sayantan Mondal1, Biman Bagchi1
1Solid State and Structural Chemistry Unit, Indian Institute of Science, Bengaluru 560012, India.
Abstract:
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.
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