Dear Annette,
The best parameters I have found for Zinc bonded to cysteine and histidine
are those of Ryde. See this paper:
Ryde, U., Proteins: Structure, Function and Genetics, 21:40-56 (1995)
Regarding the website the link is now:
http://amber.scripps.edu/0Net/index.html
All the best
Ross
/\
\/
|\oss Walker
| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk/ | PGP Key available on request |
-----Original Message-----
From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf Of
Annette Höglund
Sent: 18 November 2003 05:19
To: amber
Subject: AMBER: Zinc parameters
Dear Amber users,
I am running simulations on a protein that contains Zn ions, and I am
missing a few parameters needed in leap for the Zinc ion. The zinc is
being coordinated by two HIS and two CYS, more specifically HID and CYX.
I have not been able to view the
http://amber.ch.ic.ac.uk/ONet/index.html, has it been moved to a new
location? The parameters I need are for the frcmod file follow below.
Thanks in advance!
Annette
........................................................
MASS:
?
BOND:
S-Zn
NB-Zn
ANGLE:
S-Zn-S
S-Zn-NB
CT-S-Zn
CV-NB-Zn
NB-Zn-NB
CR-NB-Zn
TORSION/DIHE:
S-Zn-S-CT
S-Zn-NB-CR
S-Zn-NB-CV
CT-S-NB
CV-NB-Zn-NB
NB-Zn-NB-CR
NB-Zn-NB-CV
CR-NB-Zn-NB
CT-S-Zn-NB
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Received on Tue Nov 18 2003 - 21:53:01 PST
