title: Monte Carlo simulation of hydration of the guanine-uracil pairs with guanine in two tautomeric forms: contribution of water bridging to relative stability of mispairs.
abstract: Results are presented from Monte Carlo simulation of hydration of guanine-uracil mispairs by 25 and 50 water molecules. The hydration shells of three mispairs formed between "normal" dioxo form of uracil (U) and three forms of guanine ("normal" amino-oxo tautomer G and two rotamers of the "rare" amino-hydroxy tautomer G*) depend on the tautomeric forms of the guanine molecule. The simulation shows the important role of hydration effects on the relative stability of the mispairs.
authors.affiliation: Institute of Theoretical and Experimental Biophysics, Russian Academy of Sciences, Pushchino, Moscow Region.
authors.forename: V I
authors.initials: VI
authors.lastname: Poltev
authors.forename: A V
authors.initials: AV
authors.lastname: Teplukhin
authors.forename: J S
authors.initials: JS
authors.lastname: Kwiatkowski
mesh_terms: D001482:Base Composition; D006147:Guanine / Q000737:chemistry*; D006860:Hydrogen Bonding; D007536:Isomerism; D008958:Models, Molecular; D009010:Monte Carlo Method; D014498:Uracil / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D014498:Uracil; D006147:Guanine