title: Strong frequency dependence of dynamical coupling between protein and water.
abstract: We use molecular dynamics simulations to study thermal energy flow between a green fluorescent protein and surrounding water to unravel the nature of dynamical coupling between biomolecules and their aqueous environment. We find that low-frequency vibrations in protein, which are thought to be critical for the protein function, are strongly coupled with water, whereas intermediate- and high-frequency vibrations are essentially decoupled with water except for those present at the surface of the protein. Our studies shed a new light on the physical mechanism underlying the dynamical slaving of proteins to water.
authors.affiliation: Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, USA.
authors.forename: Natalia
authors.initials: N
authors.lastname: Shenogina
authors.forename: Pawel
authors.initials: P
authors.lastname: Keblinski
authors.forename: Shekhar
authors.initials: S
authors.lastname: Garde
mesh_terms: D049452:Green Fluorescent Proteins / Q000737:chemistry* / Q000378:metabolism; D008956:Models, Chemical; D008968:Molecular Conformation; D013057:Spectrum Analysis; D013696:Temperature; D014867:Water / Q000737:chemistry* / Q000378:metabolism
chemical_list: D014867:Water; D049452:Green Fluorescent Proteins