title: Communication: On the locality of hydrogen bond networks at hydrophobic interfaces.
abstract: The formation of structured hydrogen bond networks in the solvation shells immediate to hydrophobic solutes is crucial for a large number of water mediated processes. A long lasting debate in this context regards the mutual influence of the hydrophobic solute into the bulk water and the role of the hydrogen bond network of the bulk in supporting the solvation structure around a hydrophobic molecule. In this context we present a molecular dynamics study of the solvation of various hydrophobic molecules where the effect of different regions around the solvent can be analyzed by employing an adaptive resolution method, which can systematically separate local and nonlocal factors in the structure of water around a hydrophobic molecule. A number of hydrophobic solutes of different sizes and two different model potential interactions between the water and the solute are investigated.
authors.affiliation: Department of Chemistry and Department of Chemical and Biomolecular Engineering, Rice University, Houston, Texas 77005, USA.
authors.forename: Bradley P
authors.initials: BP
authors.lastname: Lambeth
authors.forename: Christoph
authors.initials: C
authors.lastname: Junghans
authors.forename: Kurt
authors.initials: K
authors.lastname: Kremer
authors.forename: Cecilia
authors.initials: C
authors.lastname: Clementi
authors.forename: Luigi
authors.initials: L
authors.lastname: Delle Site
mesh_terms: D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D012997:Solvents / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: D012997:Solvents; D014867:Water