From reddy@mbasis.com Sun Feb 8 14:10:39 1998 Received: from meta1.mbasis.com for reddy@mbasis.com by www.ccl.net (8.8.3/950822.1) id OAA24907; Sun, 8 Feb 1998 14:09:49 -0500 (EST) Received: by meta1.mbasis.com with Internet Mail Service (5.0.1457.3) id <1RGSH5AR>; Sun, 8 Feb 1998 11:02:41 -0800 Message-ID: From: Rami Reddy To: chemistry@www.ccl.net, "'kyn@camdedu9.soongsil.ac.kr'" Subject: RE: Help ? L-J (6-12) parameter for Zinc ion Date: Sun, 8 Feb 1998 11:02:40 -0800 X-Priority: 3 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.0.1457.3) Content-Type: text/plain 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: reddy@mbasis.com Tel: (619)-622-3851 Fax: (619)-622-5573 > ---------- > From: kyn@camdedu9.soongsil.ac.kr > Sent: Saturday, February 7, 1998 9:15 PM > To: chemistry@www.ccl.net > 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 * > ******************************************************************** > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: kyn@camdedu9.soongsil.ac.kr > -- Original Sender From: Address: kyn@camdedu9.soongsil.ac.kr > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: > Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: > www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive > search > Web: http://www.ccl.net/chemistry.html >