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Microhydration of guanine … cytosine base pairs, a theoretical study on the role of water in stability, structure and tautomeric equilibrium
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SYSNO ASEP 0328010 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Microhydration of guanine … cytosine base pairs, a theoretical study on the role of water in stability, structure and tautomeric equilibrium Author(s) Zelený, Tomáš (UOCHB-X)
Hobza, Pavel (UOCHB-X) RID, ORCID
Kabeláč, Martin (UOCHB-X)Number of authors 3 Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 11, č. 18 (2009), s. 3430-3435Number of pages 6 s. Language eng - English Country GB - United Kingdom Keywords ab initio calculations ; base pairs ; guanine ; cytosine ; hydration Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) IAA400550808 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000265413300010 DOI 10.1039/b819350a Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2010
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