title: A proton-electron sequential transfer mechanism: theoretical evidence about its biological relevance.
abstract: Density functional theory calculations, using the SMD continuum model, indicate that hydrogen transfer from totally protonated uric to a tryptophanyl radical in proteins corresponds to a sequential mechanism. Modeling in methyl butanoate indicates that this mechanism is more important in a hydrophobic medium than in water.
authors.affiliation: Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, México DF 044510, Mexico. jidaboy@unam.mx.
authors.forename: L
authors.initials: L
authors.lastname: Muñoz-Rugeles
authors.affiliation: Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, México DF 044510, Mexico. jidaboy@unam.mx.
authors.forename: J R
authors.initials: JR
authors.lastname: Alvarez-Idaboy
mesh_terms: D020148:Butyric Acid / Q000737:chemistry; D004579:Electron Transport; D004583:Electrons; D006859:Hydrogen / Q000737:chemistry; D008962:Models, Theoretical; D011506:Proteins / Q000737:chemistry; D011522:Protons; D011789:Quantum Theory; D013816:Thermodynamics; D014364:Tryptophan / Q000737:chemistry; D014527:Uric Acid / Q000737:chemistry; D014867:Water / Q000737:chemistry
chemical_list: D011506:Proteins; D011522:Protons; D014867:Water; D020148:Butyric Acid; D014527:Uric Acid; D006859:Hydrogen; D014364:Tryptophan