From chemistry-request@server.ccl.net Fri Oct 12 00:30:00 2001 Received: from aquarius.ime.eb.br ([200.20.120.44]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id f9C4TwB23355 for ; Fri, 12 Oct 2001 00:29:58 -0400 Received: from epq.ime.eb.br (epq.ime.eb.br [200.20.120.217]) by aquarius.ime.eb.br (8.9.1a/8.9.1) with ESMTP id CAA06054 for ; Fri, 12 Oct 2001 02:11:33 -0200 Received: from EPQ/SpoolDir by epq.ime.eb.br (Mercury 1.48); 12 Oct 01 01:30:54 -0300 Received: from SpoolDir by EPQ (Mercury 1.48); 12 Oct 01 01:30:51 -0300 Received: from usuario (200.222.230.130) by epq.ime.eb.br (Mercury 1.48); 12 Oct 01 01:30:44 -0300 Message-ID: <002301c152ce$7e656780$2d14fea9@usuario> From: "Teodorico Ramalho" To: Subject: Energy of AutoDock Date: Fri, 12 Oct 2001 00:32:13 -0300 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0020_01C152B5.56698A40" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.5 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 This is a multi-part message in MIME format. ------=_NextPart_000_0020_01C152B5.56698A40 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear CCL's, I would like to know in the autodock the obtained energy is the = total energy of the compound (drug-receptor) or it is the interaction = energy between the drug and the receptor (terms of VdW and = eletrostatic). How is the analysis conformational done by the autodock ? = =20 Thanks for your help. Teodorico C. Ramalho ------=_NextPart_000_0020_01C152B5.56698A40 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear CCL's,
 
    I would like to = know in the=20 autodock the obtained energy is the total energy of the compound = (drug-receptor)=20 or it is the interaction energy between the drug and the receptor (terms = of VdW=20 and eletrostatic). How is the analysis conformational done by the = autodock=20 ? 
 
Thanks for your=20 help.
 
Teodorico C. = Ramalho
 
------=_NextPart_000_0020_01C152B5.56698A40-- From chemistry-request@server.ccl.net Thu Oct 11 17:10:46 2001 Received: from cliff.niehs.nih.gov (IDENT:root@[157.98.8.7]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id f9BLAkB04844 for ; Thu, 11 Oct 2001 17:10:46 -0400 Received: from cliff.niehs.nih.gov (IDENT:root@localhost.localdomain [127.0.0.1]) by cliff.niehs.nih.gov (8.9.3/8.9.3/NIEHS-POST-1.10) with ESMTP id RAA04282 for ; Thu, 11 Oct 2001 17:10:46 -0400 Received: from trollope.niehs.nih.gov (trollope.niehs.nih.gov [157.98.13.26]) by cliff.niehs.nih.gov (8.9.3/8.9.3/NIEHS-PRE-1.14) with ESMTP id RAA04241 for ; Thu, 11 Oct 2001 17:10:23 -0400 Received: by trollope.niehs.nih.gov with Internet Mail Service (5.5.2653.19) id ; Thu, 11 Oct 2001 17:11:50 -0400 Message-ID: <4D693F933DD8D311A18C00E018B00576089355C2@trollope.niehs.nih.gov> From: "Bienstock.Rachelle" To: "'CHEMISTRY@ccl.net'" Subject: software to measure the "size" (area) of a substrate binding poc ket Date: Thu, 11 Oct 2001 17:11:49 -0400 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" HI CCL Folks: Can anyone recommend some good, (free), easy to use software to quantify the size of a substrate binding pocket, so that the size of this pocket can be compared between 2 enzymes? (for example a mutant and wild type)? Any advice greatly appreciated! Thanks, Rachelle Dr. Rachelle J. Bienstock Molecular Modeling and Structural Biochemistry NIH NIEHS / ITSS P.O. Box 12233 MD F0-011 Research Triangle Park, NC 27709 Telephone: (919) 541-3397 Fax: (919) 541-5737 E-mail: biensto1@niehs.nih.gov Office: Room F091 From chemistry-request@server.ccl.net Thu Oct 11 20:20:36 2001 Received: from mail.tsinghua.edu.cn ([166.111.8.18]) by server.ccl.net (8.11.6/8.11.0) with SMTP id f9C0KUB12334 for ; Thu, 11 Oct 2001 20:20:31 -0400 Message-Id: <200110120020.f9C0KUB12334@server.ccl.net> Received: (qmail 27773 invoked by alias); 11 Oct 2001 21:42:56 +0800 Received: from unknown (HELO denny) (166.111.27.50) by mail.tsinghua.edu.cn with SMTP; 11 Oct 2001 21:42:56 +0800 Date: Thu, 11 Oct 2001 21:48:43 +0800 From: Denny To: "chemistry@ccl.net" Subject: cooperative with me? X-mailer: FoxMail 3.0 beta 1 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Hi, Does someone here have interest cooperative with me? I have calculated the potential energy curve for some compounds containing lanthanides using B3LYP and QCISD(T), CCSD(T) method. And I want someone to calculate it again with MCSCF and MRCI method because I am not familar with COULUMBUS or MOLPRO although I have some experiences about the computation with GAUSSIAN 98. I am looking forward someone's good news! Best Regards, Denny Chen **************************** * Denny Chen * * Center for Astrophysics * * Tsinghua University * * Beijing, P.R.China * * 8610-62792126(phone) * * 8610-62792125(fax) * **************************** Email:dilys98@mails.tsinghua.edu.cn From chemistry-request@server.ccl.net Fri Oct 12 19:21:47 2001 Received: from smtp.263.net ([202.96.44.20]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id f9CNLkB15105 for ; Fri, 12 Oct 2001 19:21:46 -0400 Received: by smtp.263.net (Postfix, from userid 60001) id 168FF1CF82B39; Sat, 13 Oct 2001 07:25:02 +0800 (CST) MIME-Version: 1.0 Message-Id: <3BC77BCE.29107@smtp2> Content-Type: Multipart/Alternative; boundary="Boundary-=_fFBUmkiAsomlMTPpbIexvZNsTXTp" Date: Sat, 13 Oct 2001 07:25:02 +0800 (CST) From: "chyhw" To: chemistry@ccl.net Subject: =?gb2312?B?QWJvdXQgYW1iZXI=?= X-Priority: 3 X-Originating-IP: [202.38.82.236] X-Mailer: COREMAIL --Boundary-=_fFBUmkiAsomlMTPpbIexvZNsTXTp Content-Type: Text/Html; charset="gb2312" Content-Transfer-Encoding: 8bit Dear eveyone,
Recently I have to calulate the two organic complexes in one paper using amber method,but I can't get enough parameters to do so.Can you help me,profile the input files or send me the results?Thank you very much.
Sincerely yours,
chyhw





--Boundary-=_fFBUmkiAsomlMTPpbIexvZNsTXTp Content-Type: Text/Plain; charset="gb2312" Content-Transfer-Encoding: 8bit Dear eveyone, Recently I have to calulate the two organic complexes in one paper using amber method,but I can't get enough parameters to do so.Can you help me,profile the input files or send me the results?Thank you very much. Sincerely yours, chyhw --Boundary-=_fFBUmkiAsomlMTPpbIexvZNsTXTp--