The Topological Analysis of the ELF<sub>x</sub> Localization Function: Quantitative Prediction of Hydrogen Bonds in the Guanine–Cytosine Pair

The Topological Analysis of the ELF<sub>x</sub> Localization Function: Quantitative Prediction of Hydrogen Bonds in the Guanine–Cytosine Pair

In this contribution, we recall and test a new methodology designed to identify the favorable reaction pathway between two reactants. Applied to the formation of the DNA guanine (G) –cytosine (C) pair, we successfully predict the best orientation between the base pairs held together by hydrogen bond...

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Bibliographic Details
Main Authors: Johanna Klein, Paul Fleurat-Lessard, Julien Pilmé
Format: Article
Language:English
Published: MDPI AG 2021-06-01
Series:Molecules
Subjects:
ELF
ELF<sub>x</sub>
DNA
hydrogen bond
nucleophilic
electrophilic
Online Access:https://www.mdpi.com/1420-3049/26/11/3336
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spelling doaj-27a9bfd3421d4394ab1fbdd6437821ec2021-06-30T23:04:05ZengMDPI AGMolecules1420-30492021-06-01263336333610.3390/molecules26113336The Topological Analysis of the ELF<sub>x</sub> Localization Function: Quantitative Prediction of Hydrogen Bonds in the Guanine–Cytosine PairJohanna Klein0Paul Fleurat-Lessard1Julien Pilmé2Sorbonne Université, Laboratoire de Chimie Théorique, UMR 7616 CNRS, CC 137, 4, Place Jussieu F, CEDEX 05, 75252 Paris, FranceInstitut de Chimie Moléculaire de l’Université de Bourgogne (ICMUB), CNRS UMR 6302, 9 Avenue Alain Savary, BP 47870, CEDEX, 21078 Dijon, FranceSorbonne Université, Laboratoire de Chimie Théorique, UMR 7616 CNRS, CC 137, 4, Place Jussieu F, CEDEX 05, 75252 Paris, FranceIn this contribution, we recall and test a new methodology designed to identify the favorable reaction pathway between two reactants. Applied to the formation of the DNA guanine (G) –cytosine (C) pair, we successfully predict the best orientation between the base pairs held together by hydrogen bonds and leading to the formation of the typical Watson Crick structure of the GC pair. Beyond the global minimum, some local stationary points of the targeted pair are also clearly identified.https://www.mdpi.com/1420-3049/26/11/3336ELFELF<sub>x</sub>DNAhydrogen bondnucleophilicelectrophilic
collection DOAJ
language English
format Article
sources DOAJ
author Johanna Klein
Paul Fleurat-Lessard
Julien Pilmé
spellingShingle Johanna Klein
Paul Fleurat-Lessard
Julien Pilmé
The Topological Analysis of the ELF<sub>x</sub> Localization Function: Quantitative Prediction of Hydrogen Bonds in the Guanine–Cytosine Pair
Molecules
ELF
ELF<sub>x</sub>
DNA
hydrogen bond
nucleophilic
electrophilic
author_facet Johanna Klein
Paul Fleurat-Lessard
Julien Pilmé
author_sort Johanna Klein
title The Topological Analysis of the ELF<sub>x</sub> Localization Function: Quantitative Prediction of Hydrogen Bonds in the Guanine–Cytosine Pair
title_short The Topological Analysis of the ELF<sub>x</sub> Localization Function: Quantitative Prediction of Hydrogen Bonds in the Guanine–Cytosine Pair
title_full The Topological Analysis of the ELF<sub>x</sub> Localization Function: Quantitative Prediction of Hydrogen Bonds in the Guanine–Cytosine Pair
title_fullStr The Topological Analysis of the ELF<sub>x</sub> Localization Function: Quantitative Prediction of Hydrogen Bonds in the Guanine–Cytosine Pair
title_full_unstemmed The Topological Analysis of the ELF<sub>x</sub> Localization Function: Quantitative Prediction of Hydrogen Bonds in the Guanine–Cytosine Pair
title_sort topological analysis of the elf<sub>x</sub> localization function: quantitative prediction of hydrogen bonds in the guanine–cytosine pair
publisher MDPI AG
series Molecules
issn 1420-3049
publishDate 2021-06-01
description In this contribution, we recall and test a new methodology designed to identify the favorable reaction pathway between two reactants. Applied to the formation of the DNA guanine (G) –cytosine (C) pair, we successfully predict the best orientation between the base pairs held together by hydrogen bonds and leading to the formation of the typical Watson Crick structure of the GC pair. Beyond the global minimum, some local stationary points of the targeted pair are also clearly identified.
topic ELF
ELF<sub>x</sub>
DNA
hydrogen bond
nucleophilic
electrophilic
url https://www.mdpi.com/1420-3049/26/11/3336
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AT paulfleuratlessard thetopologicalanalysisoftheelfsubxsublocalizationfunctionquantitativepredictionofhydrogenbondsintheguaninecytosinepair
AT julienpilme thetopologicalanalysisoftheelfsubxsublocalizationfunctionquantitativepredictionofhydrogenbondsintheguaninecytosinepair
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AT paulfleuratlessard topologicalanalysisoftheelfsubxsublocalizationfunctionquantitativepredictionofhydrogenbondsintheguaninecytosinepair
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