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1. The Topological Analysis of the ELFx Localization Function: Quantitative Prediction of Hydrogen Bonds in the Guanine–Cytosine Pair

Author

Johanna Klein, Paul Fleurat-Lessard, and Julien Pilmé

Subjects
ELF, ELFx, DNA, hydrogen bond, nucleophilic, electrophilic, Organic chemistry, QD241-441
Abstract

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.

Published
2021
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2. The Topological Analysis of the ELFx Localization Function: Quantitative Prediction of Hydrogen Bonds in the Guanine–Cytosine Pair

Author

Julien Pilmé, Paul Fleurat-Lessard, Johanna Klein, Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] (ICMUB), and Centre National de la Recherche Scientifique (CNRS)-Université de Bourgogne (UB)-Institut de Chimie du CNRS (INC)

Subjects
Models, Molecular, ELFx, Base pair, Guanine, Pharmaceutical Science, Organic chemistry, Molecular Structure of Nucleic Acids: A Structure for Deoxyribose Nucleic Acid, 010402 general chemistry, 01 natural sciences, Article, Analytical Chemistry, chemistry.chemical_compound, QD241-441, Nucleophile, base pair, 0103 physical sciences, Drug Discovery, [CHIM]Chemical Sciences, guanine, Physical and Theoretical Chemistry, cytosine, hydrogen bond, 010304 chemical physics, Hydrogen bond, Hydrogen Bonding, DNA, 0104 chemical sciences, ELF x, electrophilic, Crystallography, ELF, chemistry, Chemistry (miscellaneous), Electrophile, Molecular Medicine, Nucleic Acid Conformation, Cytosine, nucleophilic
Abstract

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.

Published
2021
Full Text
View/download PDF

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