title: The Multiple Roles of Waters in Protein Solvation.
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.
authors.affiliation: Institute for Research in Biomedicine (IRB Barcelona), The Barcelona Institute of Science and Technology , Baldiri Reixac 10-12, Barcelona, 08028, Spain.|Joint BSC-IRB Research Program in Computational Biology, The Barcelona Institute of Science and Technology , Baldiri Reixac 10-12, Barcelona, 08028, Spain.
authors.forename: Adam
authors.initials: A
authors.lastname: Hospital
authors.affiliation: Institute for Research in Biomedicine (IRB Barcelona), The Barcelona Institute of Science and Technology , Baldiri Reixac 10-12, Barcelona, 08028, Spain.|Joint BSC-IRB Research Program in Computational Biology, The Barcelona Institute of Science and Technology , Baldiri Reixac 10-12, Barcelona, 08028, Spain.
authors.forename: Michela
authors.initials: M
authors.lastname: Candotti
authors.affiliation: Joint BSC-IRB Research Program in Computational Biology, The Barcelona Institute of Science and Technology , Baldiri Reixac 10-12, Barcelona, 08028, Spain.|Department of Biochemistry and Molecular Biomedicine, University of Barcelona , Barcelona, 08028, Spain.|Barcelona Supercomputing Center (BSC) , Jordi Girona 29, Barcelona, 08034, Spain.
authors.forename: Josep Lluís
authors.initials: JL
authors.lastname: Gelpí
authors.affiliation: Institute for Research in Biomedicine (IRB Barcelona), The Barcelona Institute of Science and Technology , Baldiri Reixac 10-12, Barcelona, 08028, Spain.|Joint BSC-IRB Research Program in Computational Biology, The Barcelona Institute of Science and Technology , Baldiri Reixac 10-12, Barcelona, 08028, Spain.|Department of Biochemistry and Molecular Biomedicine, University of Barcelona , Barcelona, 08028, Spain.
authors.forename: Modesto
authors.identifier: 0000-0002-8608-3278
authors.initials: M
authors.lastname: Orozco
mesh_terms: D009682:Magnetic Resonance Spectroscopy; D056004:Molecular Dynamics Simulation; D055550:Protein Stability; D011506:Proteins / Q000737:chemistry*; D012995:Solubility; D013696:Temperature; D014508:Urea / Q000737:chemistry; D014867:Water / Q000737:chemistry*
chemical_list: D011506:Proteins; D014867:Water; D014508:Urea