The Influence of the Metal Cations and Microhydration on the Reaction Trajectory of the N3 <-> O2 Thymine Proton Transfer: Quantum Mechanical Study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F17%3A10367398" target="_blank" >RIV/00216208:11320/17:10367398 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1002/jcc.24911" target="_blank" >http://dx.doi.org/10.1002/jcc.24911</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/jcc.24911" target="_blank" >10.1002/jcc.24911</a>

Jazyk výsledku

angličtina

Název v původním jazyce

The Influence of the Metal Cations and Microhydration on the Reaction Trajectory of the N3 <-> O2 Thymine Proton Transfer: Quantum Mechanical Study

Popis výsledku v původním jazyce

This study involves the intramolecular proton transfer (PT) process on a thymine nucleobase between N3 and O2 atoms. We explore a mechanism for the PT assisted by hexacoordinated divalent metals cations, namely Mg2+, Zn2+, and Hg2+. Our results point out that this reaction corresponds to a two-stage process. The first involves the PT from one of the aqua ligands toward O2. The implications of this stage are the formation of a hydroxo anion bound to the metal center and a positively charged thymine. To proceed to the second stage, a structural change is needed to allow the negatively charged hydroxo ligand to abstract the N3 proton, which represents the final product of the PT reaction. In the presence of the selected hexaaqua cations, the activation barrier is at most 8 kcal/mol. (C) 2017 Wiley Periodicals, Inc.

Název v anglickém jazyce

The Influence of the Metal Cations and Microhydration on the Reaction Trajectory of the N3 <-> O2 Thymine Proton Transfer: Quantum Mechanical Study

Popis výsledku anglicky

This study involves the intramolecular proton transfer (PT) process on a thymine nucleobase between N3 and O2 atoms. We explore a mechanism for the PT assisted by hexacoordinated divalent metals cations, namely Mg2+, Zn2+, and Hg2+. Our results point out that this reaction corresponds to a two-stage process. The first involves the PT from one of the aqua ligands toward O2. The implications of this stage are the formation of a hydroxo anion bound to the metal center and a positively charged thymine. To proceed to the second stage, a structural change is needed to allow the negatively charged hydroxo ligand to abstract the N3 proton, which represents the final product of the PT reaction. In the presence of the selected hexaaqua cations, the activation barrier is at most 8 kcal/mol. (C) 2017 Wiley Periodicals, Inc.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

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OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

<a href="/cs/project/GA16-06240S" target="_blank" >GA16-06240S: Struktura a dynamika organokovových komplexů v biologickém prostředí.</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Journal of Computational Chemistry

ISSN

0192-8651

e-ISSN

—

Svazek periodika

38

Číslo periodika v rámci svazku

31

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

13

Strana od-do

2680-2692

Kód UT WoS článku

000413666600003

EID výsledku v databázi Scopus

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