Issue 46, 2015

In silico characterization of protein partial molecular volumes and hydration shells

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

Article information

Article type
Paper
Submitted
01 Oct 2015
Accepted
23 Oct 2015
First published
27 Oct 2015

Phys. Chem. Chem. Phys., 2015,17, 31270-31277

Author version available

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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