AMBER Archive (2001)

Subject: Zn+2 van der Waals radii

From: Katherine Wallis Abold (kabold_at_umich.edu)
Date: Thu Jun 07 2001 - 17:16:14 CDT

Hello. I am interested in obtaining the AMBER forcefield parameters R* and
epsilon (van der Waals radii and well depth) for Zn to run a MD simulation.
Does anyone have these parameters or approximations?

J. Aqvist parameterized the alkali and alkaline earth metals by
performing free energy pertubation simulations in aqueous solution. He
calculated the A and B values necessary to obtain the AMBER van der Waals
radii parameters (J. Phys. Chem. 1990, 94, 8021-8024). If anyone has done
a similar simulation with Zn, please contact me.

Thanks in advance,

Katherine W. Abold
Graduate Student in Medicinal Chemistry
University of Michigan
kabold_at_umich.edu