A COMPUTATIONAL EVALUATION OF STRUCTURES AND PROPERTIES OF NUCLEIC ACID BASE – WATER COMPLEXES
DOI:
https://doi.org/10.15421/jchemtech.v33i1.307766Keywords:
DNA bases, DFT study, electron affinity, ionization potential, binding energy, hydration shell, radiationAbstract
Electronic properties, electron affinity and ionization potential, binding energies, and conformational changes of neutral, cationic, and anionic DNA base-water complexes, [Base (H2O)n] (0,+) (n = 0, 4, 8, 14) have been investigated in gas and aqueous phases using the DFT/M06-2X hybrid functional method with 6-31++g(d,p) basis set implemented in the Gaussian09 software package. We find that the electronic properties of DNA bases are strongly influenced by implicit and explicit solvation. While purines show high electron affinity, pyrimidines show the greatest ionization potential at the hydration levels observed. Data also reveals that binding energy lowers in implicit solvation. Additionally, the molecular electrostatic potential surfaces of each compound were calculated to identify the most favorable sites for water binding. The ESP charges, derived from the electron density, indicate that regions of the highest electronegativity do not always correspond to the lowest charge, suggesting complex interactions in the solvation processes. These results provide significant insight into the effects of hydration on the electrostatic properties of DNA nucleobases.
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