From owner-chemistry@ccl.net Sun Oct 12 00:04:01 2008 From: "yi_Wen Dong typ2469]~[163.com" To: CCL Subject: CCL: How to calculate excited states in semiempirical level by MOPAC Message-Id: <-37898-081012000226-11639-Wa8VJlb3i0HUp2eTGhMz5A/a\server.ccl.net> X-Original-From: "yi_Wen Dong" Date: Sun, 12 Oct 2008 00:02:22 -0400 Sent to CCL by: "yi_Wen Dong" [typ2469**163.com] Dear all, Does any body send me an example input file for semiempirical excited state calculation for Zn(II) complexes using MOPAC program package? Any comments and suggestions are highly welcomed. Thank you in advance. Best wishes Yi-Wen Dong From owner-chemistry@ccl.net Sun Oct 12 02:12:00 2008 From: "Arthur computationalboy_._gmail.com" To: CCL Subject: CCL: How to construct protein backbone without suitable template Message-Id: <-37899-081012021054-24874-OANW68yUcmxBgEcS8ZT1Uw- -server.ccl.net> X-Original-From: Arthur Content-Type: multipart/alternative; boundary="----=_Part_103016_15488000.1223791843788" Date: Sun, 12 Oct 2008 14:10:43 +0800 MIME-Version: 1.0 Sent to CCL by: Arthur [computationalboy ~~ gmail.com] ------=_Part_103016_15488000.1223791843788 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear all: I am focusing protein prediction and encoutered a problem. My research target is a protein with 500 amino acids, which only the residues in C-terminal were resolved in crystal structure and contitute about 50% of the full length. What I am to do is to predict the full structure of this protein, i.e. to construct the missing structure in N-terminal. I tried homology modeling but failed since there is no suitable template. Could any one please give me suggestions on this work? Thanks in advance! Yours sincerely Arthur -- Arthur J. Wang Shenyang Pharmaceutical University P.O. Box 40 103 Wenhua Road, Shenhe District Shenyang,110016, P. R. China Tel : +86 24 23986419 Fax: +86 24 23995043 E-Mail: wjmed(at)126.com ; computationalboy(at)gmail.com ------=_Part_103016_15488000.1223791843788 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline

Dear all:
I am focusing protein prediction and encoutered a problem. My research target is a protein with 500 amino acids, which only the residues in C-terminal were resolved in crystal structure and contitute about 50% of the full length. What I am to do is to predict the full structure of this protein, i.e. to construct the missing structure in N-terminal.
I tried homology modeling but failed since there is no suitable template.
Could any one please give me suggestions on this work?
Thanks in advance!
Yours sincerely Arthur

--
Arthur J. Wang
Shenyang Pharmaceutical University P.O. Box 40
103 Wenhua Road, Shenhe District
Shenyang,110016, P. R. China
Tel : +86 24 23986419
Fax: +86 24 23995043
E-Mail:  wjmed(at)126.com ;
     computationalboy(at)gmail.com

------=_Part_103016_15488000.1223791843788-- From owner-chemistry@ccl.net Sun Oct 12 10:25:00 2008 From: "neeraj misra neerajmisra(0)hotmail.com" To: CCL Subject: CCL: docking Message-Id: <-37900-081012102344-21380-ixkCTrP3PoL0qHNzRisrCw]~[server.ccl.net> X-Original-From: "neeraj misra" Date: Sun, 12 Oct 2008 10:23:41 -0400 Sent to CCL by: "neeraj misra" [neerajmisra[-]hotmail.com] CAN ANYONE SUGGEST SOME FREE DOCKING PROGRAM WHICH IS EASILY AVAILABLE. THANKS IN ADVANCE From owner-chemistry@ccl.net Sun Oct 12 16:07:00 2008 From: "may abdelghani may01dz.:.yahoo.fr" To: CCL Subject: CCL: Re : CCL: docking Message-Id: <-37901-081012143638-13946-cvaocfg4VKboJcBhkRAXNA^_^server.ccl.net> X-Original-From: may abdelghani Content-Type: multipart/alternative; boundary="0-1027335346-1223832984=:89095" Date: Sun, 12 Oct 2008 17:36:24 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz .. yahoo.fr] --0-1027335346-1223832984=:89095 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable arguslab: http://www.arguslab.com/ --- En date de=C2=A0: Dim 12.10.08, neeraj misra neerajmisra(0)hotmail.com = a =C3=A9crit=C2=A0: De: neeraj misra neerajmisra(0)hotmail.com Objet: CCL: docking =C3=80: "Abdelghani, May " Date: Dimanche 12 Octobre 2008, 16h23 Sent to CCL by: "neeraj misra" [neerajmisra[-]hotmail.com] CAN ANYONE SUGGEST SOME FREE DOCKING PROGRAM WHICH IS EASILY AVAILABLE. THANKS IN ADVANCE -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt=0A=0A=0A --0-1027335346-1223832984=:89095 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
arguslab:
http://www.arguslab.com/

= --- En date de : Dim 12.10.08, neeraj misra neerajmisra(0)hotmail.c= om <owner-chemistry**ccl.net> a =C3=A9crit :
De: neeraj misra neerajmisra(0)hotmail.com <owner-che= mistry**ccl.net>
Objet: CCL: docking
=C3=80: "Abdelghani, May -id#3= 5p-" <may01dz**yahoo.fr>
Date: Dimanche 12 Octobre 2008, 16h23
<= br>
Sent to CCL by: "neeraj  misra" [neerajmisra[-]hotmail.com]
CAN =
ANYONE SUGGEST SOME FREE DOCKING PROGRAM WHICH IS EASILY AVAILABLE.
THAN=
KS IN ADVANCE



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