Subject: Re: CCL:AMBER and contiuum solvent models

From: [email-masked] (Eberhard von Kitzing)
Date: Tue, 22 Jul 1997 13:58:27 +0200

Dear Netters,

At 11:34 Uhr 14.07.1997, Jeffrey L. Nauss wrote:
>Have contiuum solvent models been implemented in AMBER for MD simulations?
>If so, is the code available?

Some time ago we implemented the MSA screening function to accound for
electrostatic interactions screened by counder ions into AMBER 2. MSA
is a level more sophisticated than Debye-Hueckel theory. This theory
predicts the correct point of DNA B <-> Z transition.

See:
Reinhard Klement, Dikeos Mario Soumpasis and Thomas M. Jovin (1991).
"Computation of ionic destributions around charged biomolecular structures:
Results for right-handed and left-handed DNA." PNAS USA 88 4631-4635.

Reinhard Klement, Dikeos Mario Soumpasis, Eberhard v. Kitzing and Thomas M.
Jovin (1990). "Inclusion of ionic interactions in force field calculations
of charged biomolecules - DNA structural transitions." Biopol 29 1089-1103.

======================================================================

Eberhard von Kitzing

Max-Planck-Institut fuer Medizinische Forschung
Jahnstr. 29
D 69115 Heidelberg
Germanny

email: [email-masked]
WWW: http://sunny.mpimf-heidelberg.mpg.de/people/vkitzing/Eberhard.html