Subject: RE: Help ? L-J (6-12) parameter for Zinc ion

From: Rami Reddy <[email-masked]>
Date: Sun, 8 Feb 1998 11:02:40 -0800

Dear Dr.  Ky-Youb Nam,
   	Recentl;y,  we have used  ( AMBER program) R* = 1.1, Eps= 0.1
and charge =1.2 
( Charge was calculated using G94 and CHELPG programs using residues
coordinated with ZN in the ADA-HPR complex )  for calculating relative
binding free energies between purine riboside and 8-aza purine riboside
inhibitors to Adenosine Deaminase (ADA) enzyme and obtained very good
agreement with experimental results. This paper was accepted for
publication in JACS and will appear very soon.  So,  you may want use
these parameters in your calculations.  If you have any questions or
comments please let me know.
Good luck,
M. Rami Reddy, Ph. D.
Director of Computational Chemistry and Information Technology
Metabasis Therapeutics, Inc.
9390 Towne Centre Drive
San Diego CA 92121

Email: [email-masked]
Tel: (619)-622-3851
Fax: (619)-622-5573

> ----------
> From: 	[email-masked]
> Sent: 	Saturday, February 7, 1998 9:15 PM
> To: 	[email-masked]
> Subject: 	CCL:Help ? L-J (6-12) parameter
> 
> 
> Dear reader
> 
> This is to ask the VDW parameter of Zn+ ion, I want to know R0 and
> force parameter.  I will use that parameter for protein simulations
> using CVFF.
> 
> Can anyone help me?
> Thank you in advance
> 
> Ky-Youb Nam
> ********************************************************************
> * Ky-Youb Nam, Ph. D. course, Computer Aided Molecular Design Lab. *
> * of Chemistry, SoongSil Univ.  Phone:02-825-6769 Fax.:02-825-1795 *
> ********************************************************************
> 
> 
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