From ticky@soma.niif.spb.su Mon Nov 10 06:32:06 1997 Received: from doors.ptc.spbu.ru for ticky@soma.niif.spb.su by www.ccl.net (8.8.3/950822.1) id GAA22756; Mon, 10 Nov 1997 06:12:09 -0500 (EST) Received: from soma.niif.spb.su (soma.phys.spbu.ru [193.125.196.76]) by doors.ptc.spbu.ru (8.8.5/8.7.3/OL.cf-2.3) with SMTP id OAA16004 for ; Mon, 10 Nov 1997 14:09:45 +0300 (MSK) Received: by soma.niif.spb.su (SMI-8.6/SMI-SVR4) id OAA22130; Mon, 10 Nov 1997 14:09:18 +0300 Date: Mon, 10 Nov 1997 14:09:18 +0300 (MSK) From: "T.G. Shinkevich" To: CHEMISTRY@www.ccl.net Subject: I am looking for information Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL'ers We are studying solvatation / resolvatation processes in LiClO4/CH3CN solution by the Monte Carlo method. We are going to extend our studying of the systems containing water, DMFA, DMSO, Na+, K+, Mg++, I- and other ions and solvents and to apply the MD method as well. Now I am looking for any data, programmes, methods, suggestions, references and people, who deal with the similar systems or are interested in this subject. I have been revising the Carl Corporation Database and CCL archive recently. I believe that our relations would benefit each of us. Contact me please for more information. Yours sinserely postgraduate student of Chemical Department of St.Petersburg State University Timothy Shinkevich. E-mail: ticky@soma.phys.spbu.ru From Ole.Swang@chem.sintef.no Mon Nov 10 07:32:08 1997 Received: from hate.oslo.sintef.no for Ole.Swang@chem.sintef.no by www.ccl.net (8.8.3/950822.1) id HAA22946; Mon, 10 Nov 1997 07:18:02 -0500 (EST) From: Received: from chpc660 (pc-214-250.si.sintef.no [128.39.214.250]) by hate.oslo.sintef.no (8.8.5/8.8.5) with SMTP id NAA21549 for ; Mon, 10 Nov 1997 13:17:48 +0100 (MET) Message-Id: <2.2.32.19971110121659.009069b0@mail.oslo.sintef.no> X-Sender: ole@mail.oslo.sintef.no X-Mailer: Windows Eudora Pro Version 2.2 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 10 Nov 1997 13:16:59 +0100 To: chemistry@www.ccl.net Subject: Visualization of ADF vib. modes Dear all, I need to visualize vibration modes computed with the ADF program. Is there available any software that can (at least) read ADF output and write cartesian coordinates of the molecules deformed along the modes? I am aware of the MSI stuff, but it costs more than I am able to pay presently. Any hint is appreciated, Best regards, Ole Swang ---------------------------------------------------------------- Ole Swang Research scientist, Dr. Scient. SINTEF Applied Chemistry, Dept. of Hydrocarbon Process Chemistry POB 124 Blindern, N-0314 Oslo, Norway. Phone: +47 2206 7429 Email: ole.swang@chem.sintef.no Fax: +47 2206 7350 URL: http://www.sintef.no/units/chem/6630/ole.html ------------------ ._.. ._ ..___ ._ __.. --------------------- From Gerald.Loeffler@univie.ac.at Mon Nov 10 07:40:07 1997 Received: from mailbox.univie.ac.at for Gerald.Loeffler@univie.ac.at by www.ccl.net (8.8.3/950822.1) id HAA22937; Mon, 10 Nov 1997 07:14:56 -0500 (EST) Received: from univie.ac.at (gerilap.imp.univie.ac.at [131.130.80.125]) by mailbox.univie.ac.at (8.8.4/8.8.4) with ESMTP id NAA31076; Mon, 10 Nov 1997 13:11:17 +0100 Message-ID: <3466F995.887305A3@univie.ac.at> Date: Mon, 10 Nov 1997 13:09:58 +0100 From: Gerald Loeffler Reply-To: Gerald.Loeffler@univie.ac.at Organization: I.M.P. X-Mailer: Mozilla 4.03 [en] (Win95; I) MIME-Version: 1.0 To: bioWidgets Consortium , Java in Chemistry Mailing List , BioObjects Mailing List , Computational Chemistry List CC: Gerald Loeffler Subject: Sequence Classes and CORBA Servers Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi! If you are interested in Bioinformatics at the protein/DNA sequence level and OO technology I would highly appreciate if you could have a look at the questions below! I'll summarise - of course (-: ============================================================================= 1) Are there any "standard" C++, Java or IDL specifications for classes that represent a) DNA sequences, b) RNA sequences, c) Protein sequences, d) Pairwise and multiple sequence alignments? 2) What's the relation of the above sequence class specifications to existing flat-file sequence formats (EMBL, GenBank, PIR, SwissProt, ...)? 3) Are there any CORBA servers available now (or in the near future) that give a piece of CORBA complient client code approximately the level of access to sequence databases that a human user has using popular WWW interfaces. Specifically, the CORBA server should deliver: a) A single sequence entry (as an object of one of the above sequence classes) upon specification of a sequence ID (accession number). b) A set of sequence entries (as a collection of objects of one of the above sequence classes) upon specification of a query expression. c) An ordered list of sequences (as a collection of objects of one of the above sequence classes) and maybe alignments as the result of a homology search against the remote database using BLAST, FASTA, .... 4) Instead of relying on remote CORBA servers one can also install sequence databases locally. Are there implementations (C++ libraries or Java packages) that perform the tasks given in question 3 above, but access locally installed (flat-file) sequence databases instead of remote CORBA servers? ============================================================================= Why all this? Well, it's obvious that I would like to write programs that automate procedures that I can now easily perform (in low volume) using the WWW: do homology searches, request specific sequence entries and so on. And I would like to write _real_ programs, not just scripts that tediously wrap these tasks into email messages that are then sent off to an email-based server. The first prerequisite to doing this is to have an OO representation of sequences. Although it doesn't seem difficult to come up with a reasonable specification of DNA, RNA or protein sequences, this would presumably be yet another specification - hence question 1. This representation of sequences should really be independent of any flat-file sequence format. That is, I don't want to have to deal with EMBL DNA sequence objects and GenBank DNA sequence objects at this level. Hence question 2. And then of course it would be great to actually have CORBA compliant servers that I can use from my programs to query remotely installed sequence databases and to execute some common algorithms like BLAST, FASTA, (multiple) sequence alignments, etc.. The results of these algorithms should be returned as objects of the same "standard" sequence classes that I locally use to represent sequences. Hence question 3. CORBA-based access to remote sequence databases might be to ambitious. Instead, I could install the common sequence databases locally (as flat files) and access them using a class library that represents sequences as objects of these "standard" sequence classes - question 4. By the way: I expect being called naive for asking these questions (-: Thank you very much indeed for taking the time to answer this!! gerald -- Gerald Loeffler PostDoc in Theoretical Biophysics EMail: Gerald.Loeffler@univie.ac.at WWW: http://www.imp.univie.ac.at/Loeffler/ Phone: +43 1 79730 554 Fax: +43 1 7987153 SMail: I.M.P. - Research Institute of Molecular Pathology Dr. Bohr-Gasse 7 A-1030 Vienna AUSTRIA From lijnzaad@alpha1.ebi.ac.uk Mon Nov 10 11:32:25 1997 Received: from alpha1.ebi.ac.uk for lijnzaad@alpha1.ebi.ac.uk by www.ccl.net (8.8.3/950822.1) id LAA23946; Mon, 10 Nov 1997 11:16:34 -0500 (EST) Received: from o2-4.ebi.ac.uk (o2-4.ebi.ac.uk [193.62.196.202]) by alpha1.ebi.ac.uk (8.8.7/8.8.7) with ESMTP id QAA17913; Mon, 10 Nov 1997 16:04:23 GMT Received: (from lijnzaad@localhost) by o2-4.ebi.ac.uk (8.8.6/8.8.6) id QAA01007; Mon, 10 Nov 1997 16:04:23 GMT Date: Mon, 10 Nov 1997 16:04:23 GMT Message-Id: <199711101604.QAA01007@o2-4.ebi.ac.uk> From: Philip Lijnzaad To: bioWidgets Consortium , Java in Chemistry Mailing List , BioObjects Mailing List , Computational Chemistry List Cc: Gerald.Loeffler@univie.ac.at In-reply-to: <3466F995.887305A3@univie.ac.at> (message from Gerald Loeffler on Mon, 10 Nov 1997 13:09:58 +0100) Subject: Re: Sequence Classes and CORBA Servers Reply-to: lijnzaad@ebi.ac.uk [ I narrowed the response a bit, but then again I probably shouldn't have. So this time the chemistry lists are included. Sorry. ] Hi, as you maybe know, the EBI has been advocating the use of CORBA in Molecular Biology for a while now. There is currently an effort underway to standardize classes for use in the field of Life Sciences Research (i.e. Molecular Biology and more). The Life Sciences Research SIG (special interest group) has been set up recently ( homepage: http://lsr.ebi.ac.uk/ ). They have issued a Request For Information (RFI), to get an impression of what the current status is, and of what 'the field' would like to see incorporated in the standards. (Your mail actually shows a great deal of overlap with the RFI!) This RFI has been circulated in the field, and responses are actually due today; see http://lsr.ebi.ac.uk/docs/corbamed/97-09-16.html. Everybody (not just OMG members) is invited to respond to this RFI; the The ultimate goal of this process is to produce a set of IDL specifcations that are useful for work in the Life Sciences. > 3) Are there any CORBA servers available now (or in the near future) that give a > piece of CORBA complient client code approximately the level of access to > sequence databases that a human user has using popular WWW interfaces. Have a look at the following URLs: http://industry.ebi.ac.uk/~corba/ http://sunny.ebi.ac.uk/RandD/ http://sunny.ebi.ac.uk/RandD/EBIBasicSequence.html http://industry.ebi.ac.uk/~slidel/embl-corba/ http://industry.ebi.ac.uk/contrib/corba/SeqDB/ (some of these servers are very much in a prototype stage; do not expect too much in terms of functionality or stability). We are working on a next generation server for the EMBL Nucleotide Sequence Database, which will have a simpler interface and will be more stable. > And then of course it would be great to actually have CORBA compliant servers > that I can use from my programs to query remotely installed sequence databases > and to execute some common algorithms like BLAST, FASTA, (multiple) sequence > alignments, etc.. Where would the method for searching go, into something like BioSequence, BioSequenceFactory, SeqSearchEngine ? These are the kind of questions that must be addressed. Many of them are not trivial. > CORBA-based access to remote sequence databases might be too ambitious. Well, we're working on it :-) but there are a number of issues that aren't so simple. Especially general querying is difficult, but other, less technical points are things like style and nomenclature also need to be resolved. Anyway, thanks for blowing some life into this mailing list. Kind regards, Philip -- Philip Lijnzaad, lijnzaad@ebi.ac.uk | European Bioinformatics Institute +44 (0)1223 49 4639 | Wellcome Trust Genome Campus, Hinxton +44 (0)1223 49 4468 (fax) | Cambridge CB10 1SD, GREAT BRITAIN PGP fingerprint: E1 03 BF 80 94 61 B6 FC 50 3D 1F 64 40 75 FB 53 From walterse@mis.finchcms.edu Mon Nov 10 12:32:11 1997 Received: from mis.finchcms.edu for walterse@mis.finchcms.edu by www.ccl.net (8.8.3/950822.1) id MAA24195; Mon, 10 Nov 1997 12:05:40 -0500 (EST) Received: from [192.217.100.91] by mis.finchcms.edu (SMI-8.6/SMI-SVR4) id LAA17168; Mon, 10 Nov 1997 11:02:10 -0600 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 10 Nov 1997 11:07:02 -0500 To: chemistry@www.ccl.net From: "Dr. Eric Walters" Subject: need help compiling MOPAC 7 for SGI-IRIX 6.2 Hello, I just purchased MOPAC v. 7 from QCPE, but the executable doesn't run on IRIX 6.2 and I don't have a fortran compiler. The QCPE folks have not been able to help so far. Does someone have a compiled copy I could ftp? Is there someone with a fortran compiler who would be willing to take the .tar.Z file by ftp and compile it under IRIX 6.2? Thanks in advance for your help. Eric Walters * D. Eric Walters, Ph.D., Associate Professor, Biological Chemistry * Finch University of Health Sciences/The Chicago Medical School * 3333 Green Bay Road, North Chicago, IL 60064 * ph 847-578-8613;fax 847-578-3240; email: walterse@mis.finchcms.edu * "A man would do nothing if he waited until he could do it so well that * no one would find fault with what he had done." --Cardinal Newman * * visit my web page! http://www.finchcms.edu/biochem/walters.html * * From lijnzaad@alpha1.ebi.ac.uk Mon Nov 10 12:37:09 1997 Received: from alpha1.ebi.ac.uk for lijnzaad@alpha1.ebi.ac.uk by www.ccl.net (8.8.3/950822.1) id MAA24245; Mon, 10 Nov 1997 12:15:47 -0500 (EST) Received: from o2-4.ebi.ac.uk (o2-4.ebi.ac.uk [193.62.196.202]) by alpha1.ebi.ac.uk (8.8.7/8.8.7) with ESMTP id RAA20358; Mon, 10 Nov 1997 17:15:23 GMT Received: (from lijnzaad@localhost) by o2-4.ebi.ac.uk (8.8.6/8.8.6) id RAA01063; Mon, 10 Nov 1997 17:15:23 GMT Date: Mon, 10 Nov 1997 17:15:23 GMT Message-Id: <199711101715.RAA01063@o2-4.ebi.ac.uk> From: Philip Lijnzaad To: C.Dubreuil@hgu.mrc.ac.uk cc: bioWidgets Consortium , Java in Chemistry Mailing List , BioObjects Mailing List , Computational Chemistry List In-reply-to: <34673DCD.15F77F71@hgu.mrc.ac.uk> (message from Christophe Dubreuil on Mon, 10 Nov 1997 17:01:01 +0000) Subject: Re: Sequence Classes and CORBA Servers Reply-to: lijnzaad@ebi.ac.uk Hi, > We are/were planning to reply to the RFI but 50 hardcopies > seem a bit crazy in this day and age. The demand for 50 copies is imposed by the OMG. They lack the infrastructure and logistics to run off the responses themselves for the distribution among attendants at meetings, and therefore ask the submitters to do this. I think this is not unreasonable, given the amount of work that is going on in the OMG. Anyway (quoting from the FAQ, http://lsr.ebi.ac.uk/FAQ.html): With the due date pressing many people will have the concern that the required 50 copies may not be delivered in time. Not to worry. A common way to respond is by sending it via email by the due date (to juergen@omg.org). The fifty hard copies can either be sent later or brought to the meeting at which you present your response. Also from the FAQ: Is it still worth responding to an RFI if I'll miss the due date? [answer based on text from a former co-chair of CORBAmed] Some people may not see the RFI until it's too late to respond by the deadline. It is unusual for late submissions to RFIs not to be accepted by the OMG. However, if there are more responses than can be reviewed at a single meeting the ones that met the deadline will have first priority and some of the others may wait until the next meeting before presenting their response. The deadline is set three weeks before meetings so that attendees can have time to review the response beforehand. With kind regards, Philip Lijnzaad -- Philip Lijnzaad, lijnzaad@ebi.ac.uk | European Bioinformatics Institute +44 (0)1223 49 4639 | Wellcome Trust Genome Campus, Hinxton +44 (0)1223 49 4468 (fax) | Cambridge CB10 1SD, GREAT BRITAIN PGP fingerprint: E1 03 BF 80 94 61 B6 FC 50 3D 1F 64 40 75 FB 53 From shavirin@columbine.nlm.nih.gov Mon Nov 10 12:40:30 1997 Received: from ncbi.nlm.nih.gov for shavirin@columbine.nlm.nih.gov by www.ccl.net (8.8.3/950822.1) id LAA24096; Mon, 10 Nov 1997 11:42:03 -0500 (EST) Received: from columbine.nlm.nih.gov (columbine [130.14.25.76]) by ncbi.nlm.nih.gov (8.8.8/8.8.8) with SMTP id LAA17622; Mon, 10 Nov 1997 11:40:38 -0500 (EST) Received: by columbine.nlm.nih.gov id LAA00855; Mon, 10 Nov 1997 11:40:32 -0500 Date: Mon, 10 Nov 1997 11:40:32 -0500 From: shavirin@columbine.nlm.nih.gov (Sergei Shavirin) Message-Id: <199711101640.LAA00855@columbine.nlm.nih.gov> To: biowidgets-consortium@fruitfly.BDGP.Berkeley.EDU, javachem@wag.caltech.edu, bioobjects@ebi.ac.uk, chemistry@www.ccl.net, lijnzaad@ebi.ac.uk Subject: Re: Sequence Classes and CORBA Servers Cc: Gerald.Loeffler@univie.ac.at Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Content-MD5: KCSpwOflUm3oUR9+6cYZGg== All my attempts to run software presented at: http://industry.ebi.ac.uk/applab/ resulted in errors of type "Applet Demo.cal.CalGUI can't start: Error java.lang.NoClassDefFoundError: Demo/cal/CalGUI analogos error appear even for "Hello world" application. It looks like Java/Corba from this source is to young to be presented. Sergei > From lijnzaad@ebi.ac.uk Mon Nov 10 11:25:13 1997 > Date: Mon, 10 Nov 1997 16:04:23 GMT > From: Philip Lijnzaad > To: bioWidgets Consortium , Java in Chemistry Mailing List , BioObjects Mailing List , Computational Chemistry List > Cc: Gerald.Loeffler@univie.ac.at > Subject: Re: Sequence Classes and CORBA Servers > > [ I narrowed the response a bit, but then again I probably shouldn't > have. So this time the chemistry lists are included. Sorry. ] > > Hi, > > as you maybe know, the EBI has been advocating the use of CORBA in Molecular > Biology for a while now. > > There is currently an effort underway to standardize classes for use in the > field of Life Sciences Research (i.e. Molecular Biology and more). The Life > Sciences Research SIG (special interest group) has been set up recently ( > homepage: http://lsr.ebi.ac.uk/ ). They have issued a Request For Information > (RFI), to get an impression of what the current status is, and of what 'the > field' would like to see incorporated in the standards. (Your mail actually > shows a great deal of overlap with the RFI!) This RFI has been circulated in > the field, and responses are actually due today; see > http://lsr.ebi.ac.uk/docs/corbamed/97-09-16.html. Everybody (not just OMG > members) is invited to respond to this RFI; the > > The ultimate goal of this process is to produce a set of IDL specifcations > that are useful for work in the Life Sciences. > > > 3) Are there any CORBA servers available now (or in the near future) that give a > > piece of CORBA complient client code approximately the level of access to > > sequence databases that a human user has using popular WWW interfaces. > > Have a look at the following URLs: > > http://industry.ebi.ac.uk/~corba/ > > http://sunny.ebi.ac.uk/RandD/ > http://sunny.ebi.ac.uk/RandD/EBIBasicSequence.html > > http://industry.ebi.ac.uk/~slidel/embl-corba/ > > http://industry.ebi.ac.uk/contrib/corba/SeqDB/ > > (some of these servers are very much in a prototype stage; do not expect too > much in terms of functionality or stability). We are working on a next > generation server for the EMBL Nucleotide Sequence Database, which will have > a simpler interface and will be more stable. > > > And then of course it would be great to actually have CORBA compliant servers > > that I can use from my programs to query remotely installed sequence databases > > and to execute some common algorithms like BLAST, FASTA, (multiple) sequence > > alignments, etc.. > > Where would the method for searching go, into something like BioSequence, > BioSequenceFactory, SeqSearchEngine ? These are the kind of questions that > must be addressed. Many of them are not trivial. > > > CORBA-based access to remote sequence databases might be too ambitious. > > Well, we're working on it :-) but there are a number of issues that aren't so > simple. Especially general querying is difficult, but other, less technical > points are things like style and nomenclature also need to be > resolved. Anyway, thanks for blowing some life into this mailing list. Kind > regards, > > > Philip > > > -- > Philip Lijnzaad, lijnzaad@ebi.ac.uk | European Bioinformatics Institute > +44 (0)1223 49 4639 | Wellcome Trust Genome Campus, Hinxton > +44 (0)1223 49 4468 (fax) | Cambridge CB10 1SD, GREAT BRITAIN > PGP fingerprint: E1 03 BF 80 94 61 B6 FC 50 3D 1F 64 40 75 FB 53 > From sals@dirac.cchem.berkeley.edu Mon Nov 10 13:32:23 1997 Received: from nak.berkeley.edu for sals@dirac.cchem.berkeley.edu by www.ccl.net (8.8.3/950822.1) id NAA24472; Mon, 10 Nov 1997 13:13:03 -0500 (EST) Received: from dirac.cchem.berkeley.edu (dirac.cchem.berkeley.edu [128.32.220.116]) by nak.berkeley.edu (8.8.5/8.8.5) with SMTP id KAA12076 for <@mailhost.berkeley.edu:chemistry@www.ccl.net>; Mon, 10 Nov 1997 10:13:05 -0800 (PST) Received: from localhost by dirac.cchem.berkeley.edu via SMTP (951211.SGI.8.6.12.PATCH1042/920502.SGI.AUTO) for id KAA11711; Mon, 10 Nov 1997 10:19:03 -0800 Date: Mon, 10 Nov 1997 10:19:03 -0800 (PST) From: Fred Salsbury To: chemistry@www.ccl.net Subject: DeFT modification Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello All, I'm trying to modify the DeFT program, and I'm having difficulty, so I'm wondering if anyone on this list could provide any advice. I want a normal energy optimization be to run, and after that I want DeFT to integrate and report powers of the electron density, and power of r times power of the density for each nucleus, where r is the distance from that nucleus. Z.B. \rho^{1/3), r*\rho^{1/3}, r^{2}*\rho^{2/3} etc. I've atempted to do this by making a sperate module for this calculation -- actually to check things I just wanted it to integrate the desnity and recover the number of density -- patterened after beckex.f, and then I had scfrun.f call it at the end. This didn't seem to work. This may be due to confusion on my part as to which variables are which, and confuse about the flow of the program. If anyone has attempted to do anything similar, or otherwise knows about DeFT and would like to give me advice, I'd appreciate it. You can either send replies to the list or to me persoanlly. thanks Fred Salsbury sals@dirac.cchem.berkeley.edu From mikha001@maroon.tc.umn.edu Mon Nov 10 20:32:25 1997 Received: from mhub1.tc.umn.edu for mikha001@maroon.tc.umn.edu by www.ccl.net (8.8.3/950822.1) id UAA29279; Mon, 10 Nov 1997 20:05:18 -0500 (EST) Received: from maroon.tc.umn.edu by mhub1.tc.umn.edu; Mon, 10 Nov 97 19:05:12 -0600 Received: from pub-18-c-178.dialup.umn.edu by maroon.tc.umn.edu; Mon, 10 Nov 97 19:05:11 -0600 Message-ID: <3467AE4B.E8171C7D@maroon.tc.umn.edu> Date: Mon, 10 Nov 1997 19:01:00 -0600 From: Dmitri Mikhailov Organization: U of MN, Medical School, Dept of Biochemistry X-Mailer: Mozilla 4.03 [en] (Win95; I) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: summary: surface docking Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello netters, A while ago I requested some info about surface docking. Here is the summary. Thank you all who replied to my posting. Regards, Dmitri Mikhailov Ph.D. student *********** Original question Hello netters, I am trying to do MM calculations for interactions between a protein and a surface. I would like to construct different atomic level models for the surface and "dock" a protein to them. Could anyone point me to a reference in a literature or existing software that could handle such a relatively big system (~40000 atoms) and estimate the "most favorable" position of a protein on atomic surfaces. I am quite new to this area of surface simulations, so any advise will be greatly appreciated. Thank you. ***************************************************** Summary of replies ****************************** From info@molsoft.com Mon Nov 10 13:06:15 1997 Date: Fri, 17 Oct 1997 19:06:59 -0400 From: MolSoft info Dear Dmitri, You may have a look at ICMlite (http://www.molsoft.com). It is free for universities. Sincerely, Rita Arutsian, Molsoft, LLC ********************************************** From bear@ellington.Pharmacy.arizona.edu Mon Nov 10 13:07:42 1997 Date: Fri, 17 Oct 1997 17:41:14 -0700 (MST) From: Soaring Bear To: Dmitri V Mikhailov Subject: CCL:surface docking You would find on my comp-chem page (http://ellington.pharm.arizona.edu/~bear/chem.html) this link that might help: http://guitar.rockefeller.edu/gramm/index.html ********************************** From CorsarCo@classic.msn.com Mon Nov 10 13:07:48 1997 Date: Sat, 18 Oct 97 08:28:15 UT From: "Corsar Co." To: Dmitri V Mikhailov Subject: Please, visit this site. http://mall.lnd.com/corsar/page/page.htm From peter.willemsen@jotun.no Mon Nov 10 13:08:00 1997 Date: Tue, 21 Oct 1997 13:26:56 +0100 From: peter.willemsen@jotun.no To: Dmitri V Mikhailov Subject: Re: CCL:surface docking As far as I know you should look into the following software: - MSI's Cerius2 (= the best but most expensive software for large molecules and surfaces) - Sybyl from Tripos (good for biopolymers, not so good for material engineering modeling). Please let me know if you need details. Could you please send me the replies you have received or summarize your answers to the list? Peter Willemsen Jotun A/S Corporate Technology Centre PO Box 2021 Hasle 3235 Sandefjord Norway fax. 0047 33466842 tel. 0047 33457522 email peter.willemsen@jotun.no ****************************************************