From chemistry-request@server.ccl.net Mon Feb 21 01:14:40 2000 Received: from mail2.wits.ac.za (mail2.wits.ac.za [146.141.15.222]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id BAA28581 for ; Mon, 21 Feb 2000 01:14:38 -0500 Received: from [146.141.18.2] (helo=aurum.chem.wits.ac.za) by mail2.wits.ac.za with esmtp (Exim 2.12 #1) id 12MmwB-0005OF-00 for chemistry@www.ccl.net; Mon, 21 Feb 2000 07:07:19 +0000 Received: from CHEMISTRY/SpoolDir by aurum.chem.wits.ac.za (Mercury 1.44); 21 Feb 00 07:07:13 +0200 Received: from SpoolDir by CHEMISTRY (Mercury 1.44); 21 Feb 00 07:06:56 +0200 From: "Helder Marques" Organization: Wits Chem To: chemistry@server.ccl.net Date: Mon, 21 Feb 2000 07:06:48 +0200 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: ZINDO/1 estimation of delta E on bond compression Priority: normal X-mailer: Pegasus Mail for Win32 (v3.12b) Message-Id: Dear CCLers, It is postulated that one of the mechanisms used by the coenzyme B12(AdoCbl)-dependent enzymes to catalyse the homolysis of the Co-C bond (the first step in the catalytic cycle) is mechanochemical triggering where upward flexing of the corrin ring by compression of the Co-N axial bond to the base benzimidazole in the class II enzymes (or His in the class I enzymes) causes weakening of the Co-C bond. There are two possibilities here. Either the enzyme destabilises the ground state by upward flexing of the corrin ring so sterically weakening the Co-C bond, or stabilises the transition state. In the transition state version of mechanochemical triggering, the axial Co-N bond is sterically compressed in the transition state, to provide electronic stabilization through increased ligand-metal orbital overlap. The strain energy consequences of stretching the Co-C bond in AdoCbl to simulate the approach to the transition state, and of compressing the Co-Nax bond can be determined using molecular mechanics methods with a force field that we have developed and extensively tested and which accurately and reliably reproduces many of the structural features of these compounds. In order to estimate the electronic effect of Co-Nax bond shortening in the transition state we proceeded as follows. I would like your comments on our approach. Are the energy values we obtain likely to be reliable? In particular, I would be grateful if you could point me to appropriate references. To save computational time, AdoCbl was edited to truncate all side chains of the corrin ring to methyl groups, and a proton was substituted for the ribose at the non-coordinated N of the benzimidazole axial base. Hydrogens were placed in standard positions and the structure was energy minimized using the molecular mechanics force field. The Co-C bond length was then fixed at 2.5, 2.8, or 3.2 A (to simulate possible positions of the transition state for Co-C bond homolysis), while the Co-Nax bond length was varied from ca. 2.35 to 1.70 A by changing the strain-free bond length. Each model was energy-minimised using molecular mechanics. A single point calculation was then performed on each model using the ZINDO/1 semi-empirical molecular orbital method. The heat of formation of each model was obtained from this calculation and normalized against the minimum heat of formation found for the series of models with each fixed Co-C bond length. We find that the relative (but not absolute, of course) heats of formation are quite insensitive to the Co-C bond distance. The minimum in the potential energy curves is at a Co-Nax bond length of 1.96 A and this is also independent of the trans Co-C bond length. From these data, we estimate that compression of the Co-Nax bond >from 2.23 (the value in the ground state, obtained from the X-ray structure) to 1.96 A in the transition state for AdoCbl homolysis results in a stabilization of about 10 kcal mol-1 due to improved overlap between the metal and the coordinated nitrogen. With thanks Helder Marques __________________________________________________________ Professor Helder M Marques Head: Department of Chemistry University of the Witwatersrand PO Wits Johannesburg 2050 South Africa Tel +27+11+716-2303 Fax +27+11+339-7967 http://www.chem.wits.ac.za From chemistry-request@server.ccl.net Mon Feb 21 04:15:17 2000 Received: from yogi.pc1.uni-duesseldorf.de (root@yogi.pc1.uni-duesseldorf.de [134.99.152.44]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA29397 for ; Mon, 21 Feb 2000 04:15:17 -0500 Received: (from jochen@localhost) by yogi.pc1.uni-duesseldorf.de (8.9.3/8.9.3) id JAA03666; Mon, 21 Feb 2000 09:09:01 +0100 From: "Jochen Küpper" MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Message-ID: <14512.62094.6406.590471@yogi.pc1.uni-duesseldorf.de> Date: Mon, 21 Feb 2000 09:08:46 +0100 (CET) To: Y Z Cc: CHEMISTRY@ccl.net Subject: CCL:Three dimensional FFT In-Reply-To: <20000220071853.32804.qmail@hotmail.com> References: <20000220071853.32804.qmail@hotmail.com> X-Mailer: VM 6.71 under 21.1 (patch 4) "Arches" XEmacs Lucid Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id EAA29398 > Are there any way to calculate a (256,256,256) order > DOUBLE COMPLEX FFT in FORTRAN77? I tried to do the > following subrouitine but cannot pass the compiling. Nothing on netlib ? fftw ? Jochen -- Heinrich-Heine-Universität Institut für Physikalische Chemie I Jochen Küpper Universitätsstr. 1, Geb. 26.43.02.29 40225 Düsseldorf, Germany phone ++49-211-8113681, fax ++49-211-8115195 http://www.jochen-kuepper.de From chemistry-request@server.ccl.net Mon Feb 21 10:11:19 2000 Received: from biol2.bio.nagoya-u.ac.jp ([133.6.127.8]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA31613 for ; Mon, 21 Feb 2000 10:11:18 -0500 Received: from [133.6.127.65] by biol2.bio.nagoya-u.ac.jp (8.8.8/1.1.22.3/26Dec99-0255AM) id XAA0000004154; Mon, 21 Feb 2000 23:05:48 +0900 (JST) Date: Mon, 21 Feb 2000 23:05:48 +0900 (JST) Message-Id: <200002211405.XAA0000004154@biol2.bio.nagoya-u.ac.jp> To: chemistry@ccl.net From: shinoda@biol2.bio.nagoya-u.ac.jp (Kazuki Shinoda) Subject: Can I use heme prameters with param94 ? MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Dear CCLers, I have performed MD simulations with AMBER param94 and db94. Because my system has been constituted by only a protein and solvent water, everything has been O.K.. But now, I must treat a system which includes a heme-protein. I want to continue using param94 and db94 because I want to use neutral-Asp and neutral-Glu. My question is whether can I use the all-atom heme parameter set (heme-all. in and frcmod.hemall) that is on the AMBER home-page with param94 and db94 ? If some modifications are required, do someone has any information about them ? Any information will be appreciated. Best regards, Kazuki ================================================ Kazuki Shinoda, MC2 Division of Biological Science, Graduate school of Science Nagoya University, Chikusa, Nagoya 464-8602, Japan E-mail : shinoda@biol2.bio.nagoya-u.ac.jp URL: http://bio.nagoya-u.ac.jp:8001/~kazuki/kazuki.html ================================================ From chemistry-request@server.ccl.net Mon Feb 21 11:09:22 2000 Received: from terra.ifi.unicamp.br (terra.ifi.unicamp.br [143.106.6.20]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA31928 for ; Mon, 21 Feb 2000 11:09:18 -0500 Received: from ifi.unicamp.br (lua [143.106.6.13]) by terra.ifi.unicamp.br (8.9.3/8.9.3) with ESMTP id NAA21249 for ; Mon, 21 Feb 2000 13:00:36 -0200 (BDB) Received: (from daemon@localhost) by ifi.unicamp.br (8.9.3/8.9.3) id NAA27681 for ; Mon, 21 Feb 2000 13:00:34 -0200 (BDB) Received: from sala18.ifi.unicamp.br(143.106.72.138), claiming to be "pasteur" via SMTP by lua.ifi.unicamp.br, id smtpdAAAa006kR; Mon Feb 21 12:00:27 2000 From: "Scheila" To: Subject: X-ray data converter- I need a free software Date: Mon, 21 Feb 2000 12:53:07 -0300 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 I’m a student and I’m working with molecular structure and proprieties in my doctoral course. I need a help to convert some x-ray data disposed in a paper. This paper shows the data group, the a, b and c parameters and the atomic coordinates in the format: x y z C1 7866(3) 3480(6) -1818(4) C2 7641(2) 4107(6) -2989(4) C3 7896(2) 5715(6) -3240(4) : : OMEI 9490(2) 7341(7) 3845(4) CMEI 9845(5) 5894(15) 3795(10) W1/2* 9230 923 2984 W2/2* 8963 2070 3358 *occupancy factor f=0.5 In fact I don’t know witch format is it and I want to know if there are any free software that could convert this data to a FDTA format, to be imported by the Spartan software. It is important to remember that it is the x-ray atomic coordinates of a crystallized molecule. Thanks for any help. Scheila F. Braga ________________________ Scheila Furtado Braga IFGW-DFA-UNICAMP Campinas – Brazil e-mail : scheila@ifi.unicamp.br _________________________ From chemistry-request@server.ccl.net Mon Feb 21 18:30:03 2000 Received: from mole.chem.iupui.edu (mole.chem.iupui.edu [134.68.136.192]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA01083 for ; Mon, 21 Feb 2000 18:30:03 -0500 Received: from localhost (dgao@localhost) by mole.chem.iupui.edu (8.9.1/8.9.1) with ESMTP id RAA311206 for ; Mon, 21 Feb 2000 17:21:34 -0500 (EST) Date: Mon, 21 Feb 2000 17:21:34 -0500 From: Daquan Gao To: chemistry@ccl.net Subject: Re: CCL:Surface and volume calculations (fwd) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII This is the only response I got. Thanks to Yvonne Martin! I believe now that QCPE is the first place to look for this info. Daquan Gao ---------- Forwarded message ---------- Date: Sun, 20 Feb 2000 11:32:03 -0600 From: "Martin,Yvonne" To: dgao@chem.iupui.edu Subject: Re: CCL:Surface and volume calculations Try the programs by Robert Pearlman. Savol2 I think is the most recent one. You can get it from QCPE. Yvonne Martin dgao@chem.iupui.edu@INTERNET@ccl.net on 02/18/2000 04:10:34 PM Sent by: chemistry-request@ccl.net To: chemistry@ccl.net@INTERNET cc: Subject: CCL:Surface and volume calculations Dear CCLers, I would like pointers to fast algorithms(preferentially analytical) of computing the surface areas of molecules? Any idea is also appreciated. Yours Truly, Daquan Gao -= This is automatically added to each message by mailing script =- CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Mon Feb 21 20:26:11 2000 Received: from VAX.PHR.UTEXAS.EDU (vax.phr.utexas.edu [128.83.164.1]) by server.ccl.net (8.8.7/8.8.7) with SMTP id UAA01634 for ; Mon, 21 Feb 2000 20:26:11 -0500 From: PEARLMAN@VAX.PHR.UTEXAS.EDU Date: Mon, 21 Feb 2000 18:20:02 -0600 (CST) To: CHEMISTRY@ccl.net Message-Id: <000221182002.5ecb@VAX.PHR.UTEXAS.EDU> Subject: Re: CCL:Surface and volume calculations Hello from sunny Austin, TX -- Recently, there have been a number of inquiries regarding software for calculating molecular surface areas, molecular volumes, and atomic contributions thereto. The most recent posting (from Daquan Gao) was: > This is the only response I got. Thanks to Yvonne Martin! I believe > now that QCPE is the first place to look for this info. > > Daquan Gao > > ---------- Forwarded message ---------- > Date: Sun, 20 Feb 2000 11:32:03 -0600 > From: "Martin,Yvonne" > To: dgao@chem.iupui.edu > Subject: Re: CCL:Surface and volume calculations > > Try the programs by Robert Pearlman. Savol2 I think is the most recent > one. You can get it from QCPE. Our community owes a lot to Yvonne Martin, both for her own contributions and for the frequency with which she replies to such inquiries by offering pointers to a wide variety of useful software. In this case, however, the pointer is out-dated. Please do *NOT* use the old version of our surface area and volume software from QCPE. It has not been updated (or fixed) in many years. Instead, please send a request to me (pearlman@vax.phr.utexas.edu) and I will reply with instructions for down-loading a much newer, much nicer version called "Savol3". Savol3 provides extremely rapid, analytic calculation of both surface area and volume for molecular surfaces and solvent-accessible surfaces. In addition to partitioning both the surface area and volume into rationally defined atomic contributions, Savol3 also partitions the surface area and volume into polar/non-polar contributions (based either on user-specified charge thresholds or on the standard but crude hetero/non-hetero basis). We currently provide Savol3 for use on SGI workstations (but could be talked into providing it on other platforms if broad-based need exists). We will soon offer a version which will operate on SMILES or 2D MDL SDfile input. Meanwhile, please note that Savol3 currently requires 3D molecular structures as input. These can be provided in PDB format or in Tripos' mol2 or mol1 format. I/O can be specified using unix command-line options or can be provided in response to prompts issued by the program. Alternatively, since we provide an object library and source code for an example calling routine, the 3D structure and other I/O issues could be handled via an argument list (without concern for 3D file format). Best wishes, -- Bob Pearlman From chemistry-request@server.ccl.net Mon Feb 21 21:25:00 2000 Received: from prserv.net (out2.prserv.net [32.97.166.32]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id VAA01870 for ; Mon, 21 Feb 2000 21:24:59 -0500 From: jmmckel@attglobal.net Received: from attglobal.net ([32.100.233.186]) by prserv.net (out2) with SMTP id <20000222011811229009baf8e>; Tue, 22 Feb 2000 01:18:12 +0000 Message-ID: <38B1A102.FCBD7921@attglobal.net> Date: Mon, 21 Feb 2000 20:33:06 +0000 Reply-To: jmmckel@attglobal.net X-Mailer: Mozilla 4.7 [en] (WinNT; U) X-Accept-Language: en MIME-Version: 1.0 To: Daquan Gao CC: chemistry@ccl.net Subject: Re: CCL:Surface and volume calculations (fwd) References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Also try GEOPOL from QCPE. It is used in several other programs, including solvated geometry optimizations. John McKelvey Daquan Gao wrote: > This is the only response I got. Thanks to Yvonne Martin! I believe now > that QCPE is the first place to look for this info. > > Daquan Gao > > ---------- Forwarded message ---------- > Date: Sun, 20 Feb 2000 11:32:03 -0600 > From: "Martin,Yvonne" > To: dgao@chem.iupui.edu > Subject: Re: CCL:Surface and volume calculations > > Try the programs by Robert Pearlman. Savol2 I think is the most recent one. > You can get it from QCPE. > > Yvonne Martin > > dgao@chem.iupui.edu@INTERNET@ccl.net on 02/18/2000 04:10:34 PM > Sent by: chemistry-request@ccl.net > To: chemistry@ccl.net@INTERNET > cc: > Subject: CCL:Surface and volume calculations > > Dear CCLers, > > I would like pointers to fast algorithms(preferentially analytical) of > computing the surface areas of molecules? Any idea is also > appreciated. > > Yours Truly, > > Daquan Gao > > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To > Admins > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Mon Feb 21 19:51:55 2000 Received: from gate-sl1.mdli.com (ns2.mdli.com [208.200.221.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA01467 for ; Mon, 21 Feb 2000 19:51:50 -0500 Received: (from smap@localhost) by gate-sl1.mdli.com (8.8.8/8.8.8) id PAA22845 for ; Mon, 21 Feb 2000 15:45:10 -0800 (PST) Received: from puffin.mdli.com(191.254.19.10) by gate-sl1.mdli.com via smap (V2.1) id xma022843; Mon, 21 Feb 00 15:45:09 -0800 Received: from shepherd.mdli.com by puffin.mdli.com (980427.SGI.8.8.8/BCH1.0) id PAA33831; Mon, 21 Feb 2000 15:45:09 -0800 (PST) Received: by shepherd.mdli.com with Internet Mail Service (5.5.2650.21) id ; Mon, 21 Feb 2000 15:45:09 -0800 Message-ID: <8E13FBBA26A9DA119ED400A0C9AB2CE502F33BD0@shepherd.mdli.com> From: Guenter Grethe To: "'chemistry@ccl.net'" Cc: "'Guenter Grethe'" Subject: REMINDER -- REMINDER ------ CALL FOR PAPERS-PACIFICHEM2000 Date: Mon, 21 Feb 2000 15:45:08 -0800 The co-organizers of the symposium 'Use of Chemical Information in Organic Synthesis' at Pacifichem2000 in Honolulu are asking you again to consider contributing a paper to this important symposium. Several eminent scientists working in this area of reasearch have already accepted an invitation to present a talk. The original 'Call for Papers' follows below. We are especially encouraging young scientist to apply for 'Travel Grants for Young Chemistry Scholars'. Please check http://www.acs.org/meetings/pacific2000/tgrants.html for details. The following Call for Papers has been listed on several servers, I apologize for any duplication. CALL FOR PAPERS The 2000 International Chemical Congress of Pacific Basin Societies will take place in Honolulu, Hawaii, from December 14 - 19, 2000. The congress is cosponsored by the American Chemical Society , the Chemical Society of Japan, the Canadian Society for Chemistry, the New Zealand Institute of Chemistry and the Royal Australian Chemical Institute. Chemical Societies in the countries that border the Pacific Ocean will be Official Participating Organizations. Overall, 6,000 reports on current research and development will be presented in 179 symposia and in oral and poster general sessions in 10 topical areas. If previous congresses are any indication, this year's program should be highly interesting and attendance should be very large. You are invited to submit an abstract for a paper or poster to be considered for presentation at symposium #175 "Use of Chemical Information in Organic Synthesis", co-organized by Prof. Kimito Funatsu, Toyohashi University of Technology, Japan, Dr. David Winkler, CSRIO Division of Molecular Science, Australia, and Dr. Guenter Grethe, MDL Information Systems, Inc., USA. Abstracts of approximately 150 words must be submitted to the Congress Secretariat at ACS by April 3, 2000, for paper versions, or April 14 electronically. The congress abstract form is available for electronic retrieval and submission from the Pacifichem 2000 web site at http://www.acs.org/meetings/pacific2000 Paper forms can be obtained by contacting the Congress Secretariat at Pacifichem Congress Secretariat American Chemical Society 1155-16th S., N.W. Washington, DC 20036, USA e-mail: pacifichem@acs.org To encourage attendance at the congress by young chemistry professionals >from developing countries that border the Pacific Ocean, the sponsoring societies of Pacifichem 2000 are making available up to 40 grants of $1,000 (U.S.) plus complimentary registration to assist with travel and attendance costs. Details about the scholarship are to be found on the congress web site. Why is participation in this symposium essential for synthetic chemists and information specialists? During the last two decades various programs and databases, large comprehensive and smaller thematic ones, covering a broad range of synthetic chemistry, have been developed to assist synthetic chemists with their tasks. Additionally, these databases have the potential to serve as a rich source for extracting data into knowledge bases for reaction planning and reaction prediction programs. Speakers at the symposium will address issues important to the various areas of reaction information management, such as synthesis planning, reaction retrieval and prediction, reagent selection, integrated web-based information, information needs in combinatorial chemistry, database generation and management, and other related topics. Emphasis of the symposium will be on the integration of various programs and data from multiple sources to simulate the working habits of synthetic chemists in gathering necessary information, thereby generating an environment in which they will use electronic tools comfortably and efficiently - the synthetic workbench of the future. Papers describing the use of the various tools and information sources available to synthetic chemists and information specialists alike are solicited. Presentations for contributed papers will be restricted to 25 minutes, including 5 minutes for Q & A. Following is a description of some of the topics we hope to cover in the symposium: Reaction retrieval Retrieval of relevant information from existing databases to plan the synthesis of discrete compounds or libraries and to search for applicable methodologies and efficient functional group transformations is the most frequently used and therefore the most important part of any reaction information system. Presentations on available systems and associated applications to facilitate their use, the contents of available reaction databases, efficient management of large datasets, such as classification, post-search tools to manage large hitlists and other retrieval related topics are invited. Reaction prediction Reaction prediction plays an important role in synthesis, particularly in process development and combinatorial chemistry. Presentations addressing the use of available programs and the generation of knowledge bases from reaction databases to assist in the validation of reaction proposals in the planning process will be part of the symposium. Other topics for discussion are applications of methodologies to use physico-chemical parameters in predicting the outcome of reactions and the importance of functional group perception and their dependency on reaction conditions as criteria for reagent selection and automated synthesis. Synthesis planning Synthesis planning is experiencing rejuvenation, largely due to developments in combinatorial chemistry. Emphasis of programs has shifted >from planning syntheses of complex molecules to generating efficient and economic preparations of libraries of compounds, frequently involving the use of solid-phase methodology. We invite speakers to discuss progress made in this important area as well as talk about validation procedures used in the planning process and methods to select viable starting materials. Combinatorial chemistry Combinatorial synthesis continues to have an immense impact on the developments in managing chemical information. Finding the most relevant methodologies, planning a library, and selecting the most viable reagents and solid supports are some of the important tasks to be carried out by the synthetic chemist. Presentations on these topics as well as discussions about the utilization of available information for automated synthesis and effective data management are desirable. Electronic workbench The future and success of using electronic information in synthesis is heavily dependent on the smooth integration of the required tools in an electronic workbench through friendly graphical interfaces and smooth operations. To guarantee good results, the workbench must provide easy access to large amounts of data in diversified databases - online and inhouse - and in electronic versions of the primary and secondary literature. The electronic labjournal must serve both as an archiving and registration tool. We are soliciting papers describing the use of any of these tools, particularly web-based applications. If you have any questions please contact any of the organizers at the addresses shown below: Dr. Guenter Grethe MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 (+1) 510-357-2222, ext. 1430 (voice) (+1) 510-614-3616 (fax) guenter@mdli.com Prof. Kimito Funatsu Department of Knowledge-Based Information Engineering Toyohashi University of Technology Tempaku, Toyohashi 441-8580 Japan (+81) 532-44-6879 (voice) (+81) 532-47-9315 (fax) funatsu@tutkie.tut.ac.jp Dr. David A. Winkler CSIRO Molecular Science Private Bag, Clayton South MDC 3169 Australia (+61) 3-9545-2477 (voice) (+61) 3-9545-2446 (fax) dave.winkler@mo9lsci.csiro.au