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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-06-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/26/11/3336 |
| _version_ | 1797531640723931136 |
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| author | Johanna Klein Paul Fleurat-Lessard Julien Pilmé |
| author_facet | Johanna Klein Paul Fleurat-Lessard Julien Pilmé |
| author_sort | Johanna Klein |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-03-10T10:47:35Z |
| format | Article |
| id | doaj.art-27a9bfd3421d4394ab1fbdd6437821ec |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T10:47:35Z |
| publishDate | 2021-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-27a9bfd3421d4394ab1fbdd6437821ec2023-11-21T22:27:38ZengMDPI AGMolecules1420-30492021-06-012611333610.3390/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 |
| 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 |
| title | 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_short | 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 |
| 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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