From chemistry-request@server.ccl.net Wed Jan 24 11:25:54 2001 Received: from gpo.cam.msi-eu.com (cam.msi-eu.com [192.190.183.254]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f0OGPrw00898 for ; Wed, 24 Jan 2001 11:25:53 -0500 Received: from msi-eu.com (dhcp60.cam.msi-eu.com [172.27.65.60]) by gpo.cam.msi-eu.com (8.9.3/8.9.3/Debian 8.9.3-21) with ESMTP id QAA06099 for ; Wed, 24 Jan 2001 16:21:39 GMT X-Authentication-Warning: gpo.cam.msi-eu.com: Host dhcp60.cam.msi-eu.com [172.27.65.60] claimed to be msi-eu.com Message-ID: <3A6F0112.3EB5375C@msi-eu.com> Date: Wed, 24 Jan 2001 16:21:38 +0000 From: Stephen Todd Organization: Molecular Simulations Inc. X-Mailer: Mozilla 4.75 [en] (Windows NT 5.0; U) X-Accept-Language: en MIME-Version: 1.0 To: Computational Chemistry List Subject: Re: CCL:Summary: molecular modeling workshop Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi there, The Materials Studio website addresses are actually: http://www.materials-studio.com/ The Materials Studio homepage http://www.materials-studio.com/quote/ The page for ordering an evaluation copy of Materials Visualizer Best regards, Stephen Todd -- Dr Stephen Todd Materials Studio Product Team tel: +44 1223 402868 Molecular Simulations Ltd fax: +44 1223 413301 230/250 The Quorum email: stodd@msi-eu.com Barnwell Road Cambridge CB5 8RE England Interested in an evaluation copy of Materials Visualizer? Visit http://www.materials-studio.com/quote/ From chemistry-request@server.ccl.net Wed Jan 24 12:51:50 2001 Received: from galileu.dqfex.ufpe.br (IDENT:root@galileu.dqfex.ufpe.br [150.161.40.1]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f0OHosw01469 for ; Wed, 24 Jan 2001 12:50:57 -0500 Received: from npd.ufpe.br (rlongo2.dqf.ufpe.br [150.161.5.227]) by galileu.dqfex.ufpe.br (8.9.3/8.8.7) with ESMTP id PAA29977; Wed, 24 Jan 2001 15:47:30 -0200 Message-ID: <3A6F08A0.3A23CE3B@npd.ufpe.br> Date: Wed, 24 Jan 2001 14:53:53 -0200 From: Marcelo Zaldini Hernandes X-Mailer: Mozilla 4.7 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: CCL CC: Ricardo Luiz Longo , Marcelo Zaldini Hernandes , "Regiane (UFPB)" , Alexis Otero Calvi , Marco Milanesio , dshobe Subject: AGOA program Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers and friends, I would like to announce the version 1.0 of AGOA program (http://www.dqf.ufpe.br/~zaldini/agoa.html), that can be used to vizualize ESP surfaces (agoa_esp) and to explore the Potential Energy Surface for generating hydrated structures of a given substrate (agoa). For ESP vizualization, agoa_esp is already available and is used with the RasMol program and the Gaussian9x "cube" file, generating images of the full 3D-grid around the substrate, in contrast to the traditional vizualization programs/methods, that usually uses isosurface procedures. The agoa version, used to generate the hydrated structures, is being finished and should be available in a few days, together with a manuscript that is in preparation. The agoa_esp program, built for several machines/systems, will be provided with the instructions and some examples upon request by e-mail (zaldini@npd.ufpe.br). In Portuguese, "AGOA" means "to water". Thank you for your attention. Happy hydrations :-) -- ************************************** Marcelo Zaldini Hernandes PhD Student Depart. de Quimica Fundamental CCEN - UFPE - Recife - Pernambuco Fone: 081 - 3271-8440 - ramal 45 ou 32 Fax: 081 - 3271-8442 http://www.dqf.ufpe.br/~zaldini E-mail: zaldini@npd.ufpe.br ************************************** From chemistry-request@server.ccl.net Wed Jan 24 18:49:37 2001 Received: from anchor-post-33.mail.demon.net (anchor-post-33.mail.demon.net [194.217.242.91]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f0ONnaw03309 for ; Wed, 24 Jan 2001 18:49:36 -0500 Received: from mooncott.demon.co.uk ([158.152.180.96]) by anchor-post-33.mail.demon.net with smtp (Exim 2.12 #1) id 14LZfU-0003F1-0X for chemistry@ccl.net; Wed, 24 Jan 2001 23:49:36 +0000 Message-ID: <0+DzMGAcn2b6EwNq@mooncott.demon.co.uk> Date: Wed, 24 Jan 2001 23:48:44 +0000 To: chemistry@ccl.net From: Roger Hull Disposition-Notification-To: Roger Hull Subject: Autodock on Microsoft Windows platform MIME-Version: 1.0 X-Mailer: Turnpike Integrated Version 4.02 U Hi, Has anyone tried compiling Autodock for Microsoft Windows (NT, 98, 2000, etc.) ? (Or do you know of anyone who has ?) I have been looking at doing so for Autodock version 3 using UWIN (a UNIX emulator for Windows). Regards, Roger Hull. rogercc@mooncott.demon.co.uk From chemistry-request@server.ccl.net Wed Jan 24 22:30:43 2001 Received: from keeper.ludwig.edu.au (keeper.ludwig.edu.au [128.250.250.99]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f0P3Uew04647 for ; Wed, 24 Jan 2001 22:30:42 -0500 Received: from ludwig.edu.au (128.250.250.3 [128.250.250.3]) by keeper.ludwig.edu.au with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.2653.13) id D3F51VWQ; Thu, 25 Jan 2001 14:30:26 +1100 Sender: jorissen@ccl.net Message-ID: <3A6FA075.5678C751@ludwig.edu.au> Date: Thu, 25 Jan 2001 14:41:41 +1100 From: Robert Jorissen Organization: Ludwig Institute for Cancer Research X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Inhibitors of protein-protein interactions Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello I am interested in the problem of structure-based design of inhibitors of protein-protein interactions. This is a more difficult problem than using the structure-based design of enzyme inhibitors since there generally is not a deep binding pocket as there usually is in an enzyme. I would appreciate it if someone could tell me who are the main researchers in this field (so that I can read some of their papers) and if there are any good reviews of the field. Thank you Rob ----------------------------------------------------- Robert Jorissen Ludwig Institute for Cancer Research P.O. BOX 2008, Royal Melbourne Hospital Parkville, Victoria 3050, Australia phone: ++61-3-9341-3155 fax: ++61-3-9341-3104 e-mail: Robert.Jorissen@ludwig.edu.au -----------------------------------------------------