By the way, this paper discusses the parameterization of ions
in complex vs. ions in water:
Ion-Induced Stabilization of the G-DNA Quadruplex: Free Energy
Perturbation Studies. W.S. Ross and C.C. Hardin
Journal of the American Chemical Society 116, 6070 (1994).
Even with reparam of K+ in complex, it wasn't possible to duplicate
experimental ion selectivity.
Bill
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri May 28 2010 - 10:30:04 PDT
