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Issue 35, 2018
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Revival of collective water structure and dynamics in reverse micelles brought about by protein encapsulation

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Abstract

In this computational study, we investigate the behaviour of a protein in water encapsulated in a zwitterionic/neutral reverse micelle as a cellular mimetic. Addressing the discussion if current force fields are apt to correctly describe crowded/encapsulated environments, we apply an upscaling of the non-bonded, non-electrostatic interactions of protein and/or surfactants with the water component. Based on the thorough analysis of single-particle rotational motion of water and ubiquitin molecules we find retardation near the interfaces and a bulk-like core. This single-particle analysis is contrasted with the study of collective micellar structure and dynamics. We report a novel mechanism of depolarization inside the RM under the general LeChatelier principle of reverse micelle adaptation to the surrounding low-dielectric immersion medium. The relation of this mechanism to other mechanisms of minimum polarization in RMs is discussed.

Graphical abstract: Revival of collective water structure and dynamics in reverse micelles brought about by protein encapsulation

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Publication details

The article was received on 30 May 2018, accepted on 08 Aug 2018 and first published on 17 Aug 2018


Article type: Paper
DOI: 10.1039/C8CP03422B
Citation: Phys. Chem. Chem. Phys., 2018,20, 22932-22945
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    Revival of collective water structure and dynamics in reverse micelles brought about by protein encapsulation

    P. Honegger and O. Steinhauser, Phys. Chem. Chem. Phys., 2018, 20, 22932
    DOI: 10.1039/C8CP03422B

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