title: Curvature dependence of hydrophobic hydration dynamics.
abstract: We investigate the solute curvature dependence of water dynamics in the vicinity of hydrophobic spherical solutes using molecular dynamics simulations. For both the lateral and perpendicular diffusivity, as well as for H-bond kinetics of water in the first hydration shell, we find a nonmonotonic solute-size dependence, exhibiting extrema close to the well-known structural crossover length scale for hydrophobic hydration. Additionally, we find an apparent anomalous diffusion for water moving parallel to the surface of small solutes, which, however, can be explained by topology effects. Our findings regarding the intimate connection between solute curvature and water dynamics has implications for our understanding of hydration dynamics at heterogeneous biomolecular surfaces.
authors.affiliation: Institut für Physik, Humboldt-Universität zu Berlin, Newtonstrasse 15, D-12489 Berlin, Germany.|Soft Matter and Functional Materials, Helmholtz-Zentrum Berlin, Hahn-Meitner Platz 1, D-14109 Berlin, Germany.
authors.forename: R Gregor
authors.initials: RG
authors.lastname: Weiß
authors.affiliation: Max-Planck-Insitut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany.
authors.forename: Matthias
authors.initials: M
authors.lastname: Heyden
authors.affiliation: Institut für Physik, Humboldt-Universität zu Berlin, Newtonstrasse 15, D-12489 Berlin, Germany.|Soft Matter and Functional Materials, Helmholtz-Zentrum Berlin, Hahn-Meitner Platz 1, D-14109 Berlin, Germany.
authors.forename: Joachim
authors.initials: J
authors.lastname: Dzubiella