From chemistry-request@ccl.net Tue Mar 29 09:15:23 2005 Received: from proxy2.uh.cu (smtp2.uh.cu [200.55.139.213]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2TEFFt4027228 for ; Tue, 29 Mar 2005 09:15:18 -0500 Received: from localhost (localhost.localdomain [127.0.0.1]) by proxy2.uh.cu (Postfix) with ESMTP id ED46A2FCD3 for ; Tue, 29 Mar 2005 09:15:36 -0400 (AST) Received: from fq.uh.cu (unknown [192.168.3.4]) by proxy2.uh.cu (Postfix) with ESMTP id B0AAF2FC8D for ; Tue, 29 Mar 2005 09:15:36 -0400 (AST) Received: from fq.uh.cu (IDENT:1563@localhost [127.0.0.1]) by fq.uh.cu (8.12.4/8.12.4/JP) with ESMTP id j2TE9XFi008622 for ; Tue, 29 Mar 2005 09:09:33 -0500 Received: from localhost (yoa@localhost) by fq.uh.cu (8.12.4/8.12.4/Submit) with ESMTP id j2TE9VpT008618 for ; Tue, 29 Mar 2005 09:09:33 -0500 Date: Tue, 29 Mar 2005 09:09:30 -0500 (CST) From: yoana perez badel To: chemistry.-at-.ccl.net Subject: searching TS Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Virus-Scanned: by AMaViS snapshot-20020300 X-Spam-Status: No, score=0.1 required=5.0 tests=FORGED_RCVD_HELO autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Hello CCL members: I am studing a proton transfer reaction. I am locating a TS. I am using the B3LYP functional and 6-31g** basis set.I tried to QST2 and QST3 options and I obtained a minimum structure instead of a saddle point. I know There are some systems for which the default optimization procedure may not succeed on its own. I computed the force constants at the initial point. After that I optimized opt(ts,noeigentest,ReadFC) but I obtained another TS. When I examined the imaginary frequency's normal mode the TS not connect the reactan and product. Does anybody knows another way to following? Thanks, yoana From chemistry-request@ccl.net Tue Mar 29 10:12:02 2005 Received: from fletxa.iqs.es (fletxa.iqs.es [193.145.86.7]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2TFBu5P030675 for ; Tue, 29 Mar 2005 10:11:56 -0500 Received: from scorreu.IQS.LOCAL (v10iqs24.iqs.url.es [192.168.10.231]) by fletxa.iqs.es (8.9.3/8.9.3) with ESMTP id PAA21182 for ; Tue, 29 Mar 2005 15:54:11 +0200 Received: from sowa.IQS.LOCAL ([193.145.86.13]) by scorreu.IQS.LOCAL with Microsoft SMTPSVC(6.0.3790.0); Tue, 29 Mar 2005 15:55:20 +0200 Received: from OBDULIAABXH6VD ([192.168.30.9]unverified) by sowa.IQS.LOCAL with InterScan Messaging Security Suite; Tue, 29 Mar 2005 15:55:18 +0200 From: "Obdulia Rabal" To: Subject: TYROSINE KINASE HOMOLOGY MODELLING Date: Tue, 29 Mar 2005 15:56:28 +0200 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset=gb2312 Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) Importance: Normal In-Reply-To: <308436974.13820 |a| mail.ccnu.edu.cn> X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 X-imss-version: 2.024 X-imss-result: Passed X-imss-scores: Clean:59.59336 C:2 M:3 S:5 R:5 X-imss-settings: Baseline:1 C:4 M:4 S:4 R:4 (0.0000 0.0000) X-OriginalArrivalTime: 29 Mar 2005 13:55:20.0364 (UTC) FILETIME=[F2235EC0:01C53466] X-Spam-Status: No, score=0.8 required=5.0 tests=DNS_FROM_RFC_ABUSE, FORGED_RCVD_HELO,SUBJ_ALL_CAPS autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Dear all, Could anybody advise to me a standard / traditional manner of dealing with domain tyrosine kinase insert (KID) when homology modelling tyrosine kinases? I have looked for some literature but only a pair of references remark this point. Thanks in advance Obdulia