title: Dynamics of the Plasma Membrane Proton Pump.
abstract: Proton transfer over distances longer than that of a hydrogen bond often requires water molecules and protein motions. Following transfer of the proton from the donor to the acceptor, the change in the charge distribution may alter the dynamics of protein and water. To begin to understand how protonation dynamics couple to protein and water dynamics, here we explore how changes in the protonation state affect water and protein dynamics in the AHA2 proton pump. We find that the protonation state of the proton donor and acceptor groups largely affects the dynamics of internal waters and of specific hydrogen bonds, and the orientation of transmembrane helical segments that couple remote regions of the protein. The primary proton donor/acceptor group D684, can interact with water molecules from the cytoplasmic bulk and/or other protein groups.
authors.affiliation: Theoretical Molecular Biophysics, Department of Physics, Freie Universitaet Berlin, Arnimallee 14, 14195, Berlin, Germany.
authors.forename: Federico
authors.initials: F
authors.lastname: Guerra
authors.forename: Ana-Nicoleta
authors.initials: AN
authors.lastname: Bondar
mesh_terms: D019943:Amino Acid Substitution; D029681:Arabidopsis Proteins / Q000737:chemistry* / Q000235:genetics; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D017433:Protein Structure, Secondary; D017434:Protein Structure, Tertiary; D006180:Proton-Translocating ATPases / Q000737:chemistry* / Q000235:genetics; D014867:Water / Q000737:chemistry
chemical_list: D029681:Arabidopsis Proteins; D014867:Water; D006180:Proton-Translocating ATPases; C479903:AHA2 protein, Arabidopsis