title: Anomalous Dynamics of Water Confined in Protein-Protein and Protein-DNA Interfaces.
abstract: Confined water often exhibits anomalous properties not observable in the bulk phase. Although water in hydrophobic confinement has been the focus of intense investigation, the behavior of water confined between hydrophilic surfaces, which are more frequently found in biological systems, has not been fully explored. Here, we investigate using molecular dynamics simulations dynamical properties of the water confined in hydrophilic protein-protein and protein-DNA interfaces. We find that the interfacial water exhibits glassy slow relaxations even at 300 K. In particular, the rotational dynamics show a logarithmic decay that was observed in glass-forming liquids at deeply supercooled states. We argue that such slow water dynamics are indeed induced by the hydrophilic binding surfaces, which is in opposition to the picture that the hydration water slaves protein motions. Our results will significantly impact the view on the role of water in biomolecular interactions.
authors.affiliation: Department of Chemistry, Sookmyung Women's University , Cheongpa-ro 47-gil 100, Yongsan-Ku, Seoul 04310, Korea.
authors.forename: Song-Ho
authors.initials: SH
authors.lastname: Chong
authors.affiliation: Department of Chemistry, Sookmyung Women's University , Cheongpa-ro 47-gil 100, Yongsan-Ku, Seoul 04310, Korea.
authors.forename: Sihyun
authors.initials: S
authors.lastname: Ham
mesh_terms: D001426:Bacterial Proteins / Q000737:chemistry / Q000378:metabolism; D004247:DNA / Q000737:chemistry* / Q000378:metabolism; D057927:Hydrophobic and Hydrophilic Interactions; D056968:Lac Repressors / Q000737:chemistry / Q000378:metabolism; D056004:Molecular Dynamics Simulation; D009690:Nucleic Acid Conformation; D017434:Protein Structure, Tertiary; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism; D012260:Ribonucleases / Q000737:chemistry / Q000378:metabolism; D014867:Water / Q000737:chemistry*
chemical_list: D001426:Bacterial Proteins; D056968:Lac Repressors; D011506:Proteins; D014867:Water; C057438:barstar protein, Bacillus amyloliquefaciens; D004247:DNA; D012260:Ribonucleases; C019760:Bacillus amyloliquefaciens ribonuclease