title: Hydration of hydrophobic biological porphyrins.
abstract: Explicit solvent, single solute molecular dynamics simulations of protoporphyrin IX and its Fe(2+) complex (heme) in water were performed. The relation of solute-solvent was examined through the spatial distribution functions of water molecules around the centroid of the porphyrin ring. A detailed description of the time-averaged structure of water surrounding the solutes as well as of its fluctuations is presented.
authors.affiliation: Departamento de Física, PUC-Rio, Rio de Janeiro, Brazil. teobaldo.ricardo@fis.puc-rio.br
authors.forename: T R
authors.initials: TR
authors.lastname: Cuya Guizado
authors.forename: S R W
authors.initials: SR
authors.lastname: Louro
authors.forename: C
authors.initials: C
authors.lastname: Anteneodo
mesh_terms: D006418:Heme / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D011524:Protoporphyrins / Q000737:chemistry*; D012997:Solvents; D014867:Water / Q000737:chemistry*
chemical_list: D011524:Protoporphyrins; D012997:Solvents; D014867:Water; D006418:Heme; C028025:protoporphyrin IX