Book of Abstracts: Albany 2003
June 17-21 2003
Parameterization of Na+ and Cl- Ions
Ab initio calculations were carried out on Na+, Cl-, ion-ion, and ion-water clusters to determine contact distances and energies. The calculations were performed at the HF level of theory using several different basis sets. Molecular mechanics force field parameters were developed that best reproduce the experimental and calculated results.
Multi-nanosecond molecular dynamics simulations of d(C3G3)·d(C3G3) and d(G3C3)·d(G3C3) in high and low salt environments were performed to determine the impact of the new parameters on A- and B-DNA stability. A complete analysis of the DNA structures and the ion and solvent packing from the A-DNA and B-DNA simulations will be presented.
David R. Langley
Bristol-Myers Squibb Company