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Issue 46, 2015
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In silico characterization of protein partial molecular volumes and hydration shells

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Abstract

In this paper we present a computational approach, based on NVT molecular dynamics trajectories, that allows the direct evaluation of the protein partial molecular volume. The results obtained for five different globular proteins demonstrate the accuracy of this computational procedure in reproducing protein partial molecular volumes, providing quantitative characterization of the hydration shell in terms of the protein excluded volume, hydration shell ellipsoidal volume and related solvent density. Remarkably, our data indicate for the hydration shell a ≈10% solvent density increase with respect to the liquid water bulk density, in excellent agreement with the available experimental data.

Graphical abstract: In silico characterization of protein partial molecular volumes and hydration shells

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Publication details

The article was received on 01 Oct 2015, accepted on 23 Oct 2015 and first published on 27 Oct 2015


Article type: Paper
DOI: 10.1039/C5CP05891K
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2015,17, 31270-31277
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    In silico characterization of protein partial molecular volumes and hydration shells

    S. Del Galdo, P. Marracino, M. D'Abramo and A. Amadei, Phys. Chem. Chem. Phys., 2015, 17, 31270
    DOI: 10.1039/C5CP05891K

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