Paolo Carloni, Peter E. Blöchl, et al.
Journal of Physical Chemistry
We have performed density functional theory based ab initio calculations on the crystal structure of sodium guanylyl-3'-5'-cytidine (GpC) nonahydrate. Our calculations are in good agreement with the experimentally determined X-ray structure. This is one of the first attempts to model ab initio nucleic acids in laboratory-realizable conditions. Comparison is also made with empirical force field based structure calculations.
Paolo Carloni, Peter E. Blöchl, et al.
Journal of Physical Chemistry
Wanda Andreoni, Paolo Giannozzi, et al.
Physical Review B
Jürg Hutter, Hans Peter Lüthi
The Journal of Chemical Physics
Dominik Marx, Michele Parrinello
Zeitschrift für Physik B Condensed Matter