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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

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

Project

<a href="/en/project/GA16-06240S" target="_blank" >GA16-06240S: Structure and dynamics of organometallic complexes in bio-environment.</a><br>

Continuities

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

Publication year

2017

Confidentiality

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

Name of the periodical

Journal of Computational Chemistry

ISSN

0192-8651

e-ISSN

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Volume of the periodical

38

Issue of the periodical within the volume

31

Country of publishing house

US - UNITED STATES

Number of pages

13

Pages from-to

2680-2692

UT code for WoS article

000413666600003

EID of the result in the Scopus database

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