On Mon, Jun 24, 2002, Osvaldo Santos-Filho wrote:
>
> I would like to know if you can send me a table (or list) of partial charges
> for each atom of each of the essential aminoacids, as calculated by AMBER
> (RESP method).
See the following paper:
%A W.D. Cornell
%A P. Cieplak
%A C.I. Bayly
%A I.R. Gould
%A K.M. Merz, Jr.
%A D.M. Ferguson
%A D.C. Spellmeyer
%A T. Fox
%A J.W. Caldwell
%A P.A. Kollman
%T A second generation force field for the simulation of proteins, nucleic
acids, and organic molecules
%J J. Am. Chem. Soc.
%V 117
%P 5179-5197
%D 1995
If you need an electronic version of this, you could extract the information
from the parameter/topology libraries themselves. Go to the "amber force
field parameter files" link at the amber web site.
..good luck...dac
--
==================================================================
David A. Case | e-mail: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Mon Jun 24 2002 - 18:52:47 PDT
