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Issue 29, 2018
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Macromolecular crowding and the importance of proper hydration for the structure and dynamics of protein solutions

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Abstract

Recent experiments by Weingärtner et al. have given a first hint that dielectric spectroscopy is able to yield a quantitative measure of inter-protein mutual orientation. Therefore, in this computational study, we investigate crowded multi-protein solutions with a special focus on this mutual orientation and its context with dielectric spectroscopy. To the end, existing standard force fields had to be improved by re-scaling the dispersion interaction between protein and water. We find that proper hydration has a strong influence on inter-protein correlations as an enhancement of protein hydration by 10% has a great impact on orientational intermolecular structure. Altogether, the crowding behaviour is improved considerably.

Graphical abstract: Macromolecular crowding and the importance of proper hydration for the structure and dynamics of protein solutions

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Publication details

The article was received on 13 Apr 2018, accepted on 06 Jul 2018 and first published on 09 Jul 2018


Article type: Paper
DOI: 10.1039/C8CP02360C
Citation: Phys. Chem. Chem. Phys., 2018,20, 19581-19594
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    Macromolecular crowding and the importance of proper hydration for the structure and dynamics of protein solutions

    P. Honegger, M. Schmollngruber and O. Steinhauser, Phys. Chem. Chem. Phys., 2018, 20, 19581
    DOI: 10.1039/C8CP02360C

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