Nonempirical calculations of a hydrated RNA duplex

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.

By: Juerg Hutter (Max-Planck-Inst. fuer Festkorperforschung, Germany), Paolo Carloni and Michele Parrinello (Max-Planck-Inst. fuer Festkorperforschung, Germany)

Published in: American Chemical Society. Journal, volume 118, (no 36), pages 8710-12 in 1996

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