The Multiple Roles of Waters in Protein Solvation
PublisherAmerican Chemical Society
Rights accessOpen Access
European Commisision's projectBioExcel - Centre of Excellence for Biomolecular Research (EC-H2020-675728)
ELIXIR-EXCELERATE - ELIXIR-EXCELERATE: Fast-track ELIXIR implementation and drive early user exploitation across the life-sciences. (EC-H2020-676559)
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.
CitationHospital, Adam [et al.]. The Multiple Roles of Waters in Protein Solvation. "Journal of Physical Chemistry B", 6 Gener 2017.