Microhydration of guanine … cytosine base pairs, a theoretical study on the role of water in stability, structure and tautomeric equilibrium

0328010 - ÚOCHB 2010 RIV GB eng J - Journal Article
Zelený, Tomáš - Hobza, Pavel - Kabeláč, Martin
Microhydration of guanine … cytosine base pairs, a theoretical study on the role of water in stability, structure and tautomeric equilibrium.
Physical Chemistry Chemical Physics. Roč. 11, č. 18 (2009), s. 3430-3435. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT LC512; GA AV ČR IAA400550808
Institutional research plan: CEZ:AV0Z40550506
Keywords : ab initio calculations * base pairs * guanine * cytosine * hydration
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.116, year: 2009

The potential energy surfaces of guanine...cytosine complexes and microhydrated guanine... cytosine were investigated by the molecular dynamics/ quenching method (MD/Q), using the AMBER force field, The calculations were conducted for all the possible combinations of the four most stable tautomers of guanine and three of cytosine (covering the canonical forms in both cases). The most stable structures found at the empirical potential energy surfaces were fully reoptimised at the second-order Møller–Plesset perturbation theory as well as using the density functional method The rising number of water molecules leads to smaller differences between the stability of the various combinations of the tautomers of bases in the base pairs.
Permanent Link: http://hdl.handle.net/11104/0174422