Correlated ab initio Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, Microhydrated Environment, and in Aqueous Solution. Part 1. Cytosine.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F02%3A54020091" target="_blank" >RIV/61388955:_____/02:54020091 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Correlated ab initio Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, Microhydrated Environment, and in Aqueous Solution. Part 1. Cytosine.

Original language description

Canonical, enol and imino tautomers of cytosine were theoretically studied in the gas phase, microhydrated environment (1 and 2 waters) and bulk water. Structures of isolated, mono- and dihydrated tautomers were determined at the RI-MP2 level with the TZVPP basis set. Relative energies of isolated tautomers were calculated up to the CCSD(T) level using cc-pVTZ basis set and MP2 level using aug-cc-pVQZ basis set. For the MP2 and CCSD(T) predictions, complete basis set estimates were obtained using various extrapolation techniques. One of the enol forms is the global minimum at all theoretical levels in the gas phase while the canonical form represents the first local minimum. Already two water molecules reverse the relative stability of these two tautomers making the canonical form to be the global minimum. Effect of bulk solvent on the relative stability of cytosine tautomers was examined from self-consistent reaction field, Monte Carlo and molecular dynamics free energy calculations.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CH - Nuclear and quantum chemistry, photo chemistry

OECD FORD branch

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Project

<a href="/en/project/LN00A032" target="_blank" >LN00A032: Structure and dynamics of complex molecular systems and biomolecules</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2002

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Volume of the periodical

4

Issue of the periodical within the volume

N/A

Country of publishing house

GB - UNITED KINGDOM

Number of pages

11

Pages from-to

4192-4203

UT code for WoS article

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EID of the result in the Scopus database

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