A Molecular Level Picture of the Stabilization of A-DNA in Mixed Ethanol--Water Solutions
Abstract
Advances in computer power, methodology, and empirical force fields now allow routine "stable" nanosecond-length molecular dynamics simulations of DNA in water. The accurate representation of environmental influences on structure remains a major, unresolved issue. In contrast to simulations of A-DNA in water (where an A-DNA to B-DNA transition is observed) and in pure ethanol (where disruption of the structure is observed), A-DNA in ≈85% ethanol solution remains in a canonical A-DNA geometry as expected. The stabilization of A-DNA by ethanol is likely due to disruption of the spine of hydration in the minor groove and the presence of ion-mediated interhelical bonds and extensive hydration across the major groove.
- Publication:
-
Proceedings of the National Academy of Science
- Pub Date:
- September 1997
- DOI:
- 10.1073/pnas.94.18.9626
- Bibcode:
- 1997PNAS...94.9626C