title: Hydrogen Mobility and Protein-Water Interactions in Proteins in the Solid State.
abstract: In this work the groundwork is laid for characterizing the mobility of hydrogen-hydrogen pairs (proton-proton radial vectors) in proteins in the solid state that contain only residual water. In this novel approach, we introduce new ways of analyzing and interpreting data: 1) by representing hydrogen mobility (HM) and melting diagram (MD) data recorded by wide-line1H NMR spectroscopic analysis as a function of fundamental temperature (thermal excitation energy); 2) by suggesting a novel mode of interpretation of these parameters that sheds light on details of protein-water interactions, such as the exact amount of water molecules and the distribution of barrier potentials pertaining to their rotational and surface translational mobility; 3) by relying on directly determined physical observables. We illustrate the power of this approach by studying the behavior of two proteins, the structured enzyme lysozyme and the intrinsically disordered ERD14.
authors.affiliation: Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, H-1122, Budapest, Konkoly-Thege út 29-33., Hungary.
authors.forename: Kálmán
authors.initials: K
authors.lastname: Tompa
authors.affiliation: Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, H-1122, Budapest, Konkoly-Thege út 29-33., Hungary.
authors.forename: Mónika
authors.initials: M
authors.lastname: Bokor
authors.affiliation: Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, H-1122, Budapest, Konkoly-Thege út 29-33., Hungary.
authors.forename: Dorina
authors.initials: D
authors.lastname: Ágner
authors.affiliation: Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, H-1122, Budapest, Konkoly-Thege út 29-33., Hungary.|Department of Physics, Faculty of Natural Sciences, Budapest University of Technology and Economics, H-1521, Budapest, Budafoki út 8., Hungary.
authors.forename: Dávid
authors.initials: D
authors.lastname: Iván
authors.affiliation: VIB Structural Biology Research Center (SBRC), Vrije Universiteit Brussel (VUB), Brussels, Belgium.
authors.forename: Dénes
authors.initials: D
authors.lastname: Kovács
authors.affiliation: Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, H-1122, Budapest, Konkoly-Thege út 29-33., Hungary.
authors.forename: Tamás
authors.initials: T
authors.lastname: Verebélyi
authors.affiliation: VIB Structural Biology Research Center (SBRC), Vrije Universiteit Brussel (VUB), Brussels, Belgium.|Institute of Enzymology, Research Centre for Natural Sciences of the Hungarian Academy of Sciences, Budapest, Hungary.
authors.forename: Péter
authors.initials: P
authors.lastname: Tompa
mesh_terms: D029681:Arabidopsis Proteins / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D009113:Muramidase / Q000737:chemistry* / Q000378:metabolism; D014867:Water / Q000737:chemistry*
chemical_list: D029681:Arabidopsis Proteins; C089006:ERD14 protein, Arabidopsis; D014867:Water; D006859:Hydrogen; D009113:Muramidase
keywords: NMR spectroscopy; hydrogen bonds; protein hydration; proteins; solid-state structures