Jorge Kohanoff, Francesco Buda, et al.
Physical Review Letters
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.
Jorge Kohanoff, Francesco Buda, et al.
Physical Review Letters
Giulia Galli, Richard M. Martin, et al.
Science
Alberto Parola, Sandro Sorella, et al.
Physical Review B
Mark Tuckerman, Kari Laasonen, et al.
Journal of Physical Chemistry