Hydrogen-bonding preferences in 2,6-diaminopurine: uracil (thymine) and 8-methyl adenine:uracil (thymine) complexes |
| |
| Authors: | S N Rao P A Kollman |
| |
| Abstract: | We present molecular mechanical calculations on 2,6-diaminopurine (2,6-DAP):uracil (thymine) and 8-methyladenine (8-methyl A): uracil (thymine) hydrogen-bonded complexes of various geometries, namely, Watson-Crick (normal and reverse), Hoogsteen (normal and reverse), and purine N3 type. In contrast to earlier calculations [Ornstein, R. L. & Fresco, J. R. (1983) Proc. Natl. Acad. Sci. USA 80 , 5171–5175], the 2,6-DAP:uracil (thymine) complexes are predicted to be Watson-Crick and the 8-methyladenine:uracil (thymine) to be Hoogsteen. The results presented here are more consistent with the observed crystallographic preferences. |
| |
| Keywords: | |
|
|
