Subject: Modeling counter-ions

From: Eric Billings <[email-masked]>
Date: Fri, 20 Jan 1995 14:18:40 -0500 (EST)

Hello netters !

When performing molecular modeling studies, the presence of
counter-ions has a significant effect on both the dynamic
trajectory and the energy of a single conformation.   Adding
counter-ions requires deciding on the number and location of
the counter-ions.

Do you have any references which would shed some light on the
following questions:

Have there been any recent studies of counter-ion placement
in solution ?

Is it possible to determine the number and location of
representative counter-ions given a crystal structure which
would incorporate the electrostatics of the enzyme ?

I'll be happy to include references received with my own and
post the results if there is sufficient interest.

Thanks,   Eric Billings
          Biophysics Graduate Student
          University of Connecticut
          [email-masked]