Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 17, Issue 46, Pages 31270-31277Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp05891k
Keywords
-
Funding
- Ministero dell' Istruzione, Universita e Ricerca
Ask authors/readers for more resources
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 approximate to 10% solvent density increase with respect to the liquid water bulk density, in excellent agreement with the available experimental data.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available