6533b821fe1ef96bd127adab
RESEARCH PRODUCT
The Topological Analysis of the ELFx Localization Function: Quantitative Prediction of Hydrogen Bonds in the Guanine–Cytosine Pair
Julien PilméPaul Fleurat-lessardJohanna Kleinsubject
Models MolecularELF<sub>x</sub>Base pairGuaninePharmaceutical ScienceOrganic chemistryMolecular Structure of Nucleic Acids: A Structure for Deoxyribose Nucleic Acid010402 general chemistry01 natural sciencesArticleAnalytical ChemistryELFxchemistry.chemical_compoundQD241-441Nucleophilebase pair0103 physical sciencesDrug Discovery[CHIM]Chemical SciencesguaninePhysical and Theoretical Chemistrycytosinehydrogen bond010304 chemical physicsHydrogen bondHydrogen BondingDNA0104 chemical sciencesELF xelectrophilicCrystallographyELFchemistryChemistry (miscellaneous)ElectrophileMolecular MedicineNucleic Acid ConformationDNACytosinenucleophilicdescription
International audience; 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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2021-06-01 | Molecules |