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Immunofluorescent Detection of Two Thymidine Analogues (CldU and IdU) in Primary Tissue
Published on: December 7, 2010
Vertical detachment energies of anionic thymidine: Microhydration effects
Sunghwan Kim1, Henry F Schaefer
1Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.
The Journal of Chemical Physics
|October 19, 2010
Summary
Microhydration significantly impacts the vertical detachment energy (VDE) of the thymidine anion. Water molecules binding to the thymine base enhance intermolecular hydrogen bonding, influencing VDE values.
Area of Science:
- Computational Chemistry
- Physical Chemistry
- Biophysical Chemistry
Background:
- The vertical detachment energy (VDE) is crucial for understanding the stability and reactivity of anions.
- Microhydration, the interaction with a small number of water molecules, can significantly alter the electronic properties of biomolecules.
- Thymidine, a key component of DNA, and its anion are important subjects in biochemical studies.
Purpose of the Study:
- To investigate the influence of microhydration on the VDE of the thymidine anion.
- To explore various monohydrate structures of the thymidine anion and their impact on VDE.
- To compare the VDE of hydrated thymidine anions with hydrated thymine anions.
Main Methods:
- Density functional theory (DFT) calculations were used to model thymidine anion monohydrates.
- A random searching procedure was employed to identify low-energy structures of the monohydrates.
- Vertical detachment energies were computed for various identified structures.
Main Results:
- Among 14 distinct structures, low-energy thymidine anion monohydrates feature water bound to the thymine base.
- The negative charge on the thymine moiety strengthens hydrogen bonding with the water molecule.
- Computed VDEs for thymidine anion monohydrates range from 0.67 to 1.60 eV, with the lowest energy structure at 1.32 eV.
- VDEs of thymidine anion monohydrates are approximately 0.30 eV higher than those of thymine anion monohydrates.
Conclusions:
- Microhydration effects, particularly water binding to the thymine base, play a significant role in determining the VDE of the thymidine anion.
- The enhanced VDE in thymidine anion monohydrates compared to thymine anion monohydrates is attributed to the presence of the deoxyribose ring.
- The computational findings align well with experimental data, validating the theoretical approach.
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