title: Water molecules in a protein cavity detected by a statistical-mechanical theory.
abstract: Four water molecules confined in a small cavity of hen egg-white lysozyme were detected by means of the three-dimensional (3D) RISM theory, a statistical-mechanical theory of molecular solutions. This is the first theoretical realization of confined molecules in a protein without making nonsense tricks, such as placing the molecules in the space a priori. Possible impacts which the result may have on biochemistry and biophysics, including the molecular recognition, enzymatic reactions, etc., are discussed.
authors.affiliation: Department of Bioscience and Bioinformatics, Ritsumeikan University, Kusatsu, Shiga 525-8577, Japan.
authors.forename: Takashi
authors.initials: T
authors.lastname: Imai
authors.forename: Ryusuke
authors.initials: R
authors.lastname: Hiraoka
authors.forename: Andriy
authors.initials: A
authors.lastname: Kovalenko
authors.forename: Fumio
authors.initials: F
authors.lastname: Hirata
mesh_terms: D000818:Animals; D001665:Binding Sites; D002645:Chickens; D008962:Models, Theoretical; D009113:Muramidase / Q000737:chemistry; D017510:Protein Folding; D011506:Proteins / Q000737:chemistry*; D014867:Water / Q000032:analysis / Q000737:chemistry*
chemical_list: D011506:Proteins; D014867:Water; C421864:hen egg lysozyme; D009113:Muramidase