Proceeding of EDISON Challenge (EDISON SW 활용 경진대회 논문집)
- 2015.03a
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- Pages.151-155
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- 2015
The Effect of Water in Four Adenine-Thymine and Three Guanine-Cytosine Pairs: Combining Quantum and Statistical Mechanics
- Lee, Jinkeong (Department of Chemistry, Sookmyung Woman's University) ;
- Ham, Sihyun (Department of Chemistry, Sookmyung Woman's University)
- Published : 2015.03.19
Abstract
The molecular interactions between the nucleic acid bases and water molecules are important in organism. Despite Adenine-Thymine Hoogsteen base pair and Guanine-Cytosine Watson-Crick base pair have been demonstrated to be most stable in a gas phase, the effect of water on the stability of these base pairs remains elusive. Here we report the structural and thermodynamic characteristics on possible Adenine-Thymine and Guanine-Cytosine base pairs in a gas phase as well as in an aqueous phase by using quantum mechanical method and statistical mechanical calculations. First, we optimized the direct base-pair interaction energies of four Adenine-Thymine base pairs (Hoogsteen base pair, reverse Hoogsteen base pair, Watson-Crick base pair, and reverse Watson-Crick base pair) and three Guanine-Cytosine base pairs (GC1 base pair, GC2 base pair, and Watson Crick base pair) in a gas phase at the
Keywords
- Watson-Crick DNA Base Pair;
- Quantum Mechanics;
- Integral Equation Theory of Liquids;
- Solvation Free Energy