The Multiple Roles of Waters in Protein Solvation


BioExcel are pleased to announce the publication of this paper, in the Journal of Physical Chemistry B. The results outlined in this paper may be of interest to BioExcel users.

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.

Citation

The Multiple Roles of Waters in Protein Solvation

Adam Hospital, Michela Candotti, Josep Lluis Gelpi, and Modesto Orozco
The Journal of Physical Chemistry B Just Accepted Manuscript

DOI: 10.1021/acs.jpcb.6b09676

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