The Multiple Roles of Waters in Protein Solvation

TitleThe Multiple Roles of Waters in Protein Solvation
Publication TypeJournal Article
Year of Publication2017
AuthorsHospital, Adam, Candotti Michela, Gelpí Josep-Lluis, and Orozco Modesto
JournalThe Journal of Physical Chemistry B
IssueKlaus Schulten Memorial Issue
Date Published01/2017
ISBN Number1520-6106
Abstract

Extensive molecular dynamics (MD) simulations have been used to characterize the multiple roles of water in solvating different types of proteins under different environmental conditions. We analyzed a small set of proteins, representative of the most prevalent meta-folds under native conditions, in the presence of crowding agents, and at high temperature with or without high concentration of urea. We considered also a protein in the unfolded state as characterized by NMR and atomistic MD simulations. Our results outline the main characteristics of the hydration environment of proteins and illustrate the dramatic plasticity of water, and its chameleonic ability to stabilize proteins under a variety of conditions.Extensive molecular dynamics (MD) simulations have been used to characterize the multiple roles of water in solvating different types of proteins under different environmental conditions. We analyzed a small set of proteins, representative of the most prevalent meta-folds under native conditions, in the presence of crowding agents, and at high temperature with or without high concentration of urea. We considered also a protein in the unfolded state as characterized by NMR and atomistic MD simulations. Our results outline the main characteristics of the hydration environment of proteins and illustrate the dramatic plasticity of water, and its chameleonic ability to stabilize proteins under a variety of conditions.

URLhttps://dx.doi.org/10.1021/acs.jpcb.6b09676
Short TitleJ. Phys. Chem. B
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