A quantum chemical view of the interaction of RNA nucleobases and base pairs with the side chains of polar amino acids
| Autor: | Purshotam Sharma, Ashita Ohri, Preethi P. Seelam |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
chemistry.chemical_classification
Quantum chemical 0303 health sciences Base pair Chemistry Hydrogen bond Stereochemistry 030303 biophysics RNA Hydrogen Bonding Polar amino acids DNA General Medicine Nucleobase Amino acid 03 medical and health sciences Structural Biology Side chain Quantum Theory Thermodynamics Amino Acids Base Pairing Molecular Biology |
| Zdroj: | Journal of Biomolecular Structure and Dynamics. 39:5411-5426 |
| ISSN: | 1538-0254 0739-1102 |
| DOI: | 10.1080/07391102.2020.1787225 |
| Popis: | Hydrogen bonding between amino acids and nucleobases is important for RNA-protein recognition. As a first step toward understanding the physicochemical features of these contacts, the present work employs density functional theory calculations to critically analyze the intrinsic structures and strength of all theoretically possible model hydrogen-bonded complexes involving RNA nucleobase edges and polar amino acid side chains. Our geometry optimizations uncover a number of unique complexes that involve variable hydrogen-bonding characteristics, including conventional donor-acceptor interactions, bifurcated interactions and single hydrogen-bonded contacts. Further, significant strength of these complexes in the gas phase (-27 kJ mol |
| Databáze: | OpenAIRE |
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