Mechanism of Solvent Control of Protein Dynamics

Mukherjee, Saumyak and Mondal, Sayantan and Bagchi, Biman (2019) Mechanism of Solvent Control of Protein Dynamics. In: PHYSICAL REVIEW LETTERS, 122 (5).

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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.

Item Type:	Journal Article
Publication:	PHYSICAL REVIEW LETTERS
Publisher:	AMER PHYSICAL SOC
Additional Information:	Copyright of this article belongs to AMER PHYSICAL SOC
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	25 Feb 2019 04:53
Last Modified:	25 Feb 2019 04:53
URI:	http://eprints.iisc.ac.in/id/eprint/61814

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