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

Kód výsledku v 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>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CH - Jaderná a kvantová chemie, fotochemie

OECD FORD obor

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Projekt

<a href="/cs/project/LN00A032" target="_blank" >LN00A032: Struktura a dynamika komplexních molekulových systémů a biomolekul</a><br>

Návaznosti

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

Rok uplatnění

2002

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Svazek periodika

4

Číslo periodika v rámci svazku

N/A

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

4192-4203

Kód UT WoS článku

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EID výsledku v databázi Scopus

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