In a recent experimental study, it was reported that replacement of thymine in the adenine-thymine base pair of DNA by its molecular analogs which cannot form proper hydrogen bonds with adenine (A) does not cause disruption of DNA structure and synthesis. AM1 and ab initio molecular orbital calculations and electric field mapping were carried out in order to examine the possibility of pairing of A with each one of two analogs of thymine in the gas phase. Self-consistent reaction field calculations were also carried out on the individual molecules and their pairs using the polarized continuum model in order to examine their stability in aqueous media. Our results are broadly in agreement with the conclusions drawn in the above-mentioned experimental work.
|Number of pages||5|
|Journal||International Journal of Quantum Chemistry|
|Publication status||Published - 01-01-1998|
All Science Journal Classification (ASJC) codes
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry