COMP News Page  COMP News Page  Volume 18 Issue 1 Spring 1994 I would like to take this opportunity to welcome your participation in the activities of the Computers in Chemistry Division of ACS. We are glad to have you as member of our growing division. As you may be aware we have been very successful in increasing our presence at National ACS meetings in the last 2 years. Both the quality and the quantity of our programming has significantly improved. We sponsored over 192 papers at the San Diego meeting in Spring 1994. At the Fall 1993 meeting in Chicago we sponsored 115 papers, while our sessions in Denver sponsored 61 papers. Through our efforts to plan for future symposia we have developed working relationships with several other divisions and we are looking forward to some exciting new symposia. We are proud of this progress but we are interested in your ideas of what you would like to see us doing in the future. If you have any ideas for future activities or symposia please let me know. I can be reached through the internet at: kdr@rlmtc.enet.hcc.com Karen Rappaport Chairman, COMP Division The Chairman’s Message The COMP Division has been without a newsletter for the past year due in part to the concentration of the Executive Committee on increasing and improving our programming at national meetings (see The Chairman’s Message, pp. 1). This issue marks the return of the newsletter as the semiannual vehicle for dispensing news and information of interest to the members of the division. A number of changes will be apparent as you go through this issue. For the first time, we have included advertising in the newsletter. We have tried to maintain an overall theme, which for this issue is the Internet and tools such as mail exploders, gopher, and the world wide web (WWW). Most of the articles in this issue were contributed (or solicited). In the future we would like to include more graphics, letters reponding to previous articles and happenings of interest, and of course, more contributions from our members. Anyone interested in getting involved with the COMP Newsletter should contact me at: dsmith@uoft02.utoledo.edu Douglas A. Smith Newlsetter Editor and Chairman-elect, COMP Division The Editor’s Message (Continued on page ) Job Opportunities (This paper outlines the presentation given at the National American Chemical Society Meeting in San Diego, March 1994). Overview of the list The Computational Chemistry List (CCL) is an electronic mail exploder. Also called electronic lists or listservers, e-mail exploders are becoming more and more popular. E-mail exploders are conceptually simple. They take messages sent to a specific address (for example, the CCL list uses the mailing address chemistry@server.ccl.net) and re-mail the message to all subscribers of the service. The CCL list currently has over 1700 subscribers from more than 40 countries, and new members are constantly being added. The actual list of recipients is unknown, since many of the addresses subscribed to CCL are local, company-wide exploders which distribute messages to many recipients within a company, though they appear as a single address to CCL. Table1(page 3) lists the number of addresses from different countries. To receive messages from CCL, one must first subscribe to the list by sending a message to the administrator's address, chemistry-request@server.ccl.net. Upon being subscribed, the subscriber will receive a message which outlines the rules of the list and its services. This file is also available from the list archives. The chemistry-request@server.ccl.net address is also used for all messages which are not intended for general distribution (address changes, questions about list commands, unsubscriptions, etc.). List archives The list archives contain all messages ever posted to the list, as well as free software, information on software packages, data, job listings, contents of some journals, etc. The archives are available via the following protocols: Word-wide-web: Word-wide-web: WWW:http://www.ccl.net/chemistry.html (you need to choose the OSC gopher, then Other OSC gopher, and Chemistry Gopher) gopher: Name = Ohio Supercomputer Center Gopher Port = 70 Host = ftp.ccl.net or Name = Computational Chemistry Gopher Port = 73 Host = www.ccl.net anonymous ftp: ftp ftp.ccl.net (192.148.249.122) Name: anonymous Password:your_real_email_ address electronic-mail: Send this message: help chemistry help search help to MAILSERV@server.ccl.net. You will receive information on how to use e-mail to retrieve files from the archives. The commands are very similar to the ftp commands, but several powerful options have been added. You may want to get help on individual commands to learn how to use mailserv efficiently. The archives can be searched for keywords and UNIX-like regular expressions. Currently, the archives be searched interactively. Details on how to search the archives can be obtained by sending a "help search" request to the address MAILSERV@server.ccl.net. Experience and future directions The traffic on the list varies but grows constantly. It now averages about ten messages a day. The list is unmoderated; it is left to the authors to abide by the rules of the list. This does not mean that everything gets posted to the list. Extensive automatic tests are done to each message to weed out bounced messages, subscriptions, one-line messages, messages without a subject line, very long messages, and so forth. Moreover, some addresses have been blocked from direct posting to the list. The messages from these sites are first sent to the list administrator for review. The rules of the list are quite simple. CCL is for Computational Chemistry. CCL is not a vehicle for address inquiries, advertising, job hunting, or per- sonal attacks. (Because information about currently available commercial software is often useful, short ads of twenty-four lines or less are allowed. Longer commercial ads are allowed in the archives for the benefit of those who wish to learn more about a given product.) Because the list is unmoderated, it is likely that some inappropriate messages will slip though. This problem will undoubtedly become more persistent as the number of subscribers grows. In theory, this problem could easily be solved by reviewing each message that comes to the list and censoring those which do not belong. In practice, this is a time-consuming task, requiring a full-time moderator who does nothing but read messages. Further, moderated lists are often "dead", for many reasons. For one thing, some people find having a moderator intimidating; for another, moderated lists lack the interactivity that is necessary for interesting discussions to occur. The other side of the picture should also be appreciated. A moderator who is not anonymous may have a difficult time rejecting some messages. The moderator could also be liable in some cases if some proprietary or offensive material is overlooked and post- ed to the list. The only solution to this is to have several anonymous moderators at distant geographical locations to provide twenty-four hour a day coverage of the list. This is currently not an option for CCL. The archives themselves also have a few shortcomings. There is no catalog of the archive contents, the contents themselves are not very organized, and the archives are not as extensive as they could be. There is an enormous amount of information and software on the net; tracking and cataloguing this informa- tion is a substantial effort. Updating hypertext links, collecting software, performing viral checking-- these tasks and more can easily keep many people very busy. Moreover, with extensive archives such as these, disk size and server speed also become an issue. To prevent CCL from becoming a victim of its own success, several possibilities for supporting CCL are being considered. The current focus on the National Informational Infrastructure (the "information superhighway") gives some hope that support for CCL may soon be available. There is also a possibility that commercial software companies will support CCL in exchange for placing their product information in the CCL archives. The option of making the list self- supporting by charging a fee for subscription is not being considered at this time, as this would render the list inaccessible to most students and effec- tively preclude many foreign participants. As usual, your opinions, comments, and ideas on enhancing this forum are always welcome. Please contact CCL at chemistry-request@server.ccl.net. Jan K. Labanowski (jkl@ccl.net) is Senior Research Scientist,and Charles F. Bender (bender@osc. edu), is the Director, at the Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212. Last year, the Camille and Henry Dreyfus Foundation targeted the area of chemical informatics for development of new techniques in disseminating chemical information. Northern Illinois University received an award to explore the use of the Internet, specifically gopher software, as an alternative method for distributing chemical information. We recently announced the creation of the Northern Illinois University Chemistry Gopher Site. In this note, I will briefly describe the gopher communication system, how to connect to the NIU Gopher, the material available at our site, and a concise list of other gopher sites of interest to chemists. Gopher is a client-server package that streamlines the transfer of data across the Internet. Many of us are familiar with ftp (file transfer protocol) for sending and receiving files. While ftp is not difficult to learn, there are a number of rather arcane commands that must be learned. Perhaps the biggest drawback to ftp is that one must know the address of the site containing the useful data. Then the user must either have an account (or access to an account) on the host computer or hope that the host is running an anonymous ftp account. Keeping track of addresses of many host computers can be a bother. Gopher eliminates the need for knowing any ftp commands and minimizes the need to learn addresses. Gopher is a menu-driven server of files. The client connects to a host gopher server (for which an address must been known) and the host displays a menu of selections. The greatest advantage of gopher is that the selections can include links to other gopher sites. If the user selects another gopher site, the host provides the address transparently. The user then can access all of gopherspace knowing just a single address of his/her favorite gopher server. Gopher can also connect to ftp archives, wais servers, and telnet sessions and can serve up text and audio files. The gopher server and client software was developed at the University of Minnesota and can be obtained via anonymous ftp to boombox.micro.umn.edu in the /pub/gopher directory. The NIU Chemistry gopher site is available at hackberry.chem.niu.edu port 70. Just give this address to your gopher client and you will connect to our site. The NIU Chemistry Gopher Site is currently serving a variety of information of interest to chemists. This includes: Descriptions of a variety of chemical software, including how to obtain the software. Listings of conferences. This listing includes all the national ACS meetings for the next 5 years, regional ACS meetings, and specialist meetings. In addition, we are the only online source of the listings of the 1994 Gordon Research Conferences. Submission guidelines for a number of different journals. Connections to a variety of different sources of chemical information on the Internet, including the fullerene database, the cold fusion database, and the Journal of Chemical Physics Express gopher server. Stock quotes for about 30 chemical companies, updated daily. A quantum chemistry acronyms database. A description of the graduate program at Northern Illinois University. We welcome other departments to provide descriptions of their programs, either at their own gopher servers (which we will include as a link) or by sending the text directly to me for inclusion on our gopher. Please submit your departmental information or the address of your gopher server to me via email to admin@hackberry. chem.niu.edu. Links to a number of other chemistry related gopher servers These include the ACS gopher server (which provides journal submission guidelines for ACS journals and supplementary material for JACS), Computational Chemistry Archive (a variety of information developed as an outgrowth of the Computational Chemistry Discussion List), QCPE gopher (information on their software offerings), Theoretical Chemistry Subdivision Gopher (offering a postdoctoral clearinghouse), and University of Missouri-St. Louis Chemistry Gopher (serving a database on chemistry textbooks). Many chemistry departments also run their own gopher servers. We invite anyone having information that fits into any of these categories to submit their material to us at admin@ hackberry.chem.niu.edu. In particular, we are interested in new software offerings and new conference listings. Any ideas or suggestions are also welcome. In the near future, we plan to add a few new services. These include a world-wide web server, an email address book, academic employment clearinghouse, and an electronic conference in computational chemistry. Come visit us on the net! Steven Bachrach (smb@smb .chem.niu.edu) is Associate Professor, Department of Chemistry Northern Illinois University DeKalb, IL 60115 . Electronic Discussion Forum for Computational Chemists Jan K. Labanowski and Charles F. Bender Attendance at COMP Sponsored Symposia at National ACS Meetings (Continued from page ) Table 1. CCL Subscribers by Country (Continued on page ) (Continued on page ) The Computational Chemistry List (CCL) at OSC (Continued from page ) (Continued on page ) NIU Gopher (Continued from page ) (Continued on page ) Gophers and World-Wide-Web Systems (Continued from page ) (Continued from page ) A Sea-Change in Chemical Communication: Gophers and World-Wide-Web Systems Henry S. Rzepa (Continued on page ) (Continued on page ) Chairman Dr. Karen D. Rappaport Hoechst Celanese Research Division R. L. Mitchell Technical Center 86 Morris Ave., Summit, NJ 07901 (908) 522-7868 FAX (908) 522-3913 kdr@rlmtc.enet.hcc.com Chairman-elect Prof. Douglas A. Smith Department of Chemistry The University of Toledo Toledo, OH 43606-3390 (419) 537-2116 FAX (419) 472-4757 dsmith@uoft02.utoledo.edu Secretary Dr. M. Katharine Holloway Merck Research Laboratories P. O. Box 4, West Point, PA 19486 (215) 652-7425 FAX (215) 652-6913 kate_holloway@merck.com Treasurer Dr. Charles H. Reynolds Rohm and Haas Company 727 Norristown Road, Spring House, PA 19477 (215) 619-5482 FAX (215) 619-1616 rs0chr@rohmhaas.com Councilors Dr. Thomas Pierce Rohm and Haas Company P.O. Box 219 Bristol, PA 19007 (215) 785-8989 FAX (215) 781-4204 thpierce@rohmhaas.com Dr. Stephen R. Heller Bldg. 005 Room 337 USDA ARS BARC-W Beltsville, MD 20705 (301) 504-6055 FAX (301) 504-6231 or (301) 946-2704 srheller@asrr.arsusda.gov Dr. George W. A. Milne Bldg. 37, Room 5B 29 National Institutes of Health, National Cancer Institute Bethesda, MD 20892 (301) 402-3115 FAX (301) 496-5839 gwa@cu.nih.gov Prof. Peter C. Jurs (Alternate) Department of Chemistry Pennsylvania State University 152 Davey Laboratory, University Park, PA 16802 (814) 865-3739 FAX (814)865-3314 pcj@psuvm.psu.edu Dr. Walter E. Reiher III (Alternate) P.O. Box 61056, Sunnyvale, CA 94088 (408) 720-0240 FAX (408) 720-0378 WallyR@netcom.com Dr. Steve Stein (Alternate) A260/222 NIST Gaithersburg, Maryland 20899 (301) 975-2505 FAX (301) 926-4513 (Continued from page ) Computers in Chemistry Division, ACS DID YOU KNOW... The COMP secretary, Kate Holloway, is serving on the organizing committee for the Molecular Dynamics meeting at the Minnesota Supercomputer Institute. Table of Contents  Electronic Discussion Forum for Computational Chemists Jan K.Labanowski and Charles F. Bender 3 Northern Illinois University Chemistry Gopher Site Steve Bachrach 5 A Sea-Change in Chemical Communication: Gophers and World-Wide-Web Systems Henry S. Rzepa 6 Opportunities in Computational Chemistry Allen B. Richon and Merry M. Ambos 12 Workshop on Building a Collaboratory in Environmental and Molecular Science Richard Kouzes, James Myers and John Price 14 Elections Candidates’ Statements for Chairman Candidates’ Statements for Councilor Ballot  17 18 25 Mosaic - You gotta have it! Tom Pierce 20 ACS Meeting News San Diego Highlights, March, 1994 Washington DC Primer, August, 1994 Anaheim Lookout, April, 1995  28 28 20 Computational Chemistry Electronic Conference Pre-Announcement 24  (Continued on page ) (Continued from page ) (Continued on page ) (Continued on page ) Opportunities in Computational Chemistry Allen B. Richon and Merry M. Ambos The job market within the chemical industry has been limited during the past two years. The corporate downsizing within companies, which has maintained a steady pace since late 1992, has affected hiring decisions and forced many companies to review their business models. While the impact on research and development at most companies has not been as severe, it has limited the opportunities for computational chemists. During 1994, this trend will continue to a varying degree in all segments of the industry. At the beginning of 1992, modeling groups within most industries were adding staff. Pharmaceutical groups were expanding the use of computational tools by adding specialists in areas such as protein homology modeling and structure-based drug design. Polymer companies were adding staff and software at an even higher rate in the anticipation that molecular modeling would have a positive impact on their business. Within the biotech industry, modeling was generally introduced by the addition of one scientist who used a single software package. The size of modeling groups within the agrochemical segment remained static. The 25-30 positions which were open ranged from entry level to group heads. This number changed dramatically during the last quarter of 1992 as personnel cuts within the industry escalated. Corporate downsizing continued to receive a significant amount of press during 1993. the Wall Street Journal and Chemical & Engineering News regularly issued reports of staff reductions in all segments of the chemical industry. Industry-wide cutbacks in the pharmaceutical sector from October 1992, to December 1993, were estimated at over 31,000 by the Pharmaceutical Manufacturers Association. The percentage of those cuts within R&D was estimated by the Association at less than 10%. General chemicals, polymers and materials suffered significantly greater losses. Analysis of the market during this time showed very few new positions in established firms, many existing openings frozen, newly vacated positions eliminated to reduce headcount and the majority of new positions shifted from traditional companies to pharmaceutical and biotech start-ups. Modeling groups in polymers were reduced or eliminated for a variety of reasons. Market dynamics for bulk chemicals forced many companies to analyze their markets and restructure their research and development efforts to reduce costs. Computational chemistry was eliminated in some cases because the value derived from use of the tools could not be justified. Given the changing nature of the industry, the traditional model of one career with an established firm is no longer the rule. Instead, the average number of positions an individual will hold during their career is now 7.5. Those seeking employment, therefore, should be flexible when considering a new position. Since job security is a thing of the past, rather than focusing on perceived company stability, more consideration should be given to areas such as the ability to contribute to the direction of the scientific program, to work in a dynamic environment and to participate in critical projects as part of a multi-disciplinary team. Thus far in 1994, very few openings have been announced within polymer and material science groups. Openings in the pharmaceutical and biotech segments, however, have increased significantly. While there are a variety of positions currently open, the majority of them have specific requirements which include: training in and application of a variety of techniques rather than specialization in one area of computational chemistry the ability to communicate with other members of the scientific team and incorporate their ideas into modeling projects working knowledge of commercial software packages with the exception of entry level positions, experience within the industry group to which you are applying (e.g. pharmaceutical, polymer, materials, etc.) Opportunities in the field of computational chemistry appear to be expanding. Companies are actively seeking individuals with a strong scientific background and a proven ability to solve problems relevant to their industry, to organize the results of their research and to present those results to a diverse audience. While positions are still limited, scientists with these skills will be in demand. Allen B. Richon, Ph.D. (molsol@ wucmd.wustl.edu), and Merry M. Ambos, run Molecular Solutions, Inc., a headhunting and consulting firm in Isle of Palms, SC. (Continued on page ) Number of Papers Presented at COMP Sponsored Symposia at National ACS Meetings International Symposium on Computational Molecular Dynamics sponsored by University of Minnesota Supercomputer Institute Division of Computers in Chemistry, American Chemical Society Division of Computational Physics, American Physical Society Division of Physical Chemistry, American Chemical Society October 24 - 26, 1994 University of Minnesota Supercomputer Institute 1200 Washington Avenue South Minneapolis, MN (Continued on page ) Argentina (.ar) 2 Korea (.kr) 9 Australia (.au) 42 Latvia (.lv) 1 Austria (.at) 20 Mexico (.mx) 4 Belgium (.be) 25 Netherlands (.nl) 39 Brazil (.br) 13 Norway (.no) 3 Canada (.ca) 66 New Zealand (.nz) 2- Chile (.cl) 3 Poland (.pl) 23 Croatia (.hr) 4 Russia (.su) 6 Czech Rep. (.cz) 3 Slovakia (.sk) 2- Denmark (.dk) 6 Slovenia (.si) 1 Egypt (.eg) 3 South Africa (.za) 5- Estonia (.ee) 2 Spain (.es) 32 Finland (.fi) 14 Sweden (.se) 19 France (.fr) 23 Switzerland (.ch) 20 Germany (.de) 97 Taiwan (.tw) 7 Greece (.gr) 1 Thailand (.th) 1 Honk-Kong (.hk) 3 UK (.uk) 76 Hungary (.hu) 6 USA (.com) 264 India (.in) 7 USA (.edu) 778 Ireland (.ie) 2 USA (.gov) 75 Israel (.il) 14 USA (.mil) 18 Italy (.it) 25 USA (.org) 29 Japan (.jp) 17 Venezuela (.ve) 2  (Continued on page ) (Continued from page ) Northern Illinois University Chemistry Gopher Site Steve Bachrach DID YOU KNOW... A COMP councilor, Peter Jurs, and a past chairman, Bill Milne, are serving on the ACS Publications Committee (PUBS). Two other councilors, Tom Pierce and Steve Heller, and another past chairman, Phil Kutzenco, are serving on the industry advisory committee to ACS Software. Phil Kutzenco is also a Committee Associate to the ACS Joint Board-Council Committee on Chem ical Abstracts Service. (Continued from page ) (Continued on page ) Consider for a moment how the words printed on the object you are now holding came into being. The project was initiated and accepted within a few hours in the form of an exchange of e-mail messages. Although Doug Smith and I both use the same commercial word processor, we have different types of computer with (currently) incompatible binary file formats, and different e-mail handlers. After the article was written, the words had to be sent as a text e-mail enclosure using the RTF interchange format. The figures were screen snapped as Macintosh PICT files, converted to GIF format and sent as binary documents using the ftp file transfer mechanism to survive the Macintosh <=>Windows barrier. Basically, not a mechanism for the computer illiterate or faint hearted. Finally the article was set, printed, duplicated and mailed to its recipients. The time scale was around four weeks, the cost and labor not insignificant. Compared with how this might have been done say ten years ago, we have come a long way. I hope to prove to you here that within say two years, this entire mechanism will nevertheless look quaint indeed. Currently, floppy disk submission of articles to journal or newsletter editors is still the exception rather than the norm, printed journal publication times of 50-150 days are still accepted stoically by most authors, and collar diagrams are infrequently used because of the considerable expense to the author. The appearance of an indexed Chemical Abstract can add a further 50 days to the time scale and it may be years before material appears in reference books. This published information cannot be further processed by interested readers unless some form of optical character recognition, itself lacking 100% reliability, is used for interpreting text, numerical data or simple structure diagrams with no obscured atoms. Three-dimensional features of molecules can be hidden on the printed page and any time dependent molecular properties are illustrated with difficulty. Some journals enclose a floppy disk containing e.g. molecular co-ordinates with the printed journal (1) but this is an expensive solution. The technical infra-structure to solve all these problems and much more is already here, as I hope to illustrate in this article. However, these solutions bring their own more subtle and often generally unrecognized problems, which we must begin to address as a chemical community. In the last five years, the cost of delivering information at >2 Mbit/second the office, laboratory, library or instrument worktop has dropped dramatically, whilst modem speeds of Ĺ 30 kbit/sec make working at home a realistic possibility. Speeds approaching 100 Mbit/sec can be currently offered to power users, indeed may soon be demanded by regular users for applications such as video conferencing, (2) and satellite systems such as Motorola Iridium hold the promise of truly mobile networked computing within three years. Such networks will form part of the global Internet, with the result that tens of millions of users will be able to access information held there. Two Internet based information protocols known as Gopher and World-Wide-Web were introduced around three years ago which enable the chemist to truly take advantage of such networks and cope with the information overload they risk inflicting on themselves. Internet Gophers were developed at the University of Minnesota, (3) and are perhaps the more mature protocol, with about twenty well known servers dedicated to the chemical community. (4) Their success to date hinges on several attributes. Gopher servers are easily set up on UNIX, Macintosh or MSWindows systems, the client software is widely and freely available and it has a simple intuitive user interface (Figure 1). Gophers exist as a community, tunneling to like minded systems by means of links installed by system administrators on the server. Thus from any one of the chemical gophers, you should be able to readily find most of the others, as well as associated systems in subjects such as molecular biology, chemical physics etc. Such a tightly knit gopher community significantly reduces searching time and enables casual browsing, something not possible with the older ftp based Internet mechanisms. If the user decides at any point that a particular location is valuable, a permanent bookmark can be placed in their personal preferences for future use, and such bookmark lists can be distributed to others. Originally, only text files were archived on gophers, but a more recent extension of the protocol known as Gopher+ has developed the concept of data types known as MIME, or Multipurpose Internet Mail Enclosure. There are currently seven primary MIME types, known as TEXT, APPLICATION, IMAGE, VIDEO, AUDIO, MESSAGE and MULTIPART. I note in passing that the absence of a FRAGRANCE type (sic!) clearly indicates that the interests of chemists were not considered when these were defined. Each primary type can have secondary attributes such as IMAGE/GIF and IMAGE/PICT and the Gopher client software can be configured to take advantage of these data types by assigning a helper application to process each type of data. Helpers could for example be well known word processors or postscript viewers, or they could be image processing programs, sound or movie players. On our own gopher (gopher.ch.ic.ac.uk) we have placed color images and video animations associated with our recent papers, along with numerical data in text form, and useful programs. How does a Gopher work in practice? The user first needs to connect to a local server, hopefully providing a fast response. If its administrator is also a chemist, they will have set up links to other chemical gophers. If not, a keyword searching program called Veronica can be used for searching the contents of document titles in other Gophers. Within any server, the metaphor is of a hierarchical filing system in which clicking on a folder exposes its contents. Eventually interesting documents are found, with their MIME type identified by a suitable icon. Clicking on the document itself will initiate a file transfer to copy the file from the server to the local machine, and when complete the appropriate helper will be invoked to visualize the document. For example, the ACS gopher has supplemental information in bit-mapped TIF format, which on a Macintosh can be visualized using e.g. Graphic Converter (V1.7.8 or later only) as the helper (Figure 2). Useful though this is, one can imagine some fine-tuning to serve the needs of the chemists. For example a new MIME type of TEXT/pdb could be associated with a protein database viewer such as RasMol such that protein structures can be rendered on the local screen. The logical next step would be to define a primary MIME dedicated entirely to chemical data types. Such a proposal is indeed currently the subject of a so called Internet RFC or Request for Comment document, written by myself and Peter Murray-Rust, being the first stage of achieving Internet ratification. If this were in place, than all the standard chemical data types could be seamlessly interpreted and further processed on the users own computer. Future developments in this particular area should be expected to occur rapidly! The use of archives such as Gophers also raises some interesting scientific issues. • Should only supplemental information to a main paper be archived in this way, as for example on the ACS gopher service, or could information unique to the gopher be acceptable? In our case, we have submitted static monochrome diagrams to journals whilst depositing collar animated versions on the gopher. (5) •Should this material be peer reviewed? A year ago, finding referees who could access gopher material was not trivial. •Is it acceptable that only a proportion of the journal readers might have access to the augmented information? •How long should the information remain accessible? Computer systems have finite lifetimes, and Gopher protocols may yet become extinct on quite a short time scale. In our case we undertook to support our material for two years. Should a permanent archiving mechanism be developed for the material thereafter? Who would pay? •Whilst printed versions of papers are essentially immutable once published, gopher material could be easily revised, amended or augmented both before and after the printed publication time. How can the authenticity, quality and date of such material be verified? It is time how to reconsider my opening remarks. How would a newsletter like this benefit from the Gopher treatment? Well, you could have read it perhaps four weeks earlier. The figures would be in full color, and would be amalgamated into an animated illustration of a gopher in action. To see my italics and to ascertain my taste in fonts, you would need the same word processor I use and a Macintosh computer, unless I went to the trouble of converting to a portable document format such as Adobe Acrobat and you had purchased the reader kit. The article would be indexed purely on its title and search able using Veronica, but the references at the end would have to be looked up in the usual way in a library. What the article would lack would be any entry points or links for further instant browsing, and the diagrams themselves would be dead in the sense of being just bitmapped images. Finally, producing a pleasing printed version from these diverse formats and files would not be easy. These aspects and many others are addressed by the World-Wide-Web (W3)system, originating from the CERN organization in Europe, (6) and currently supported also by the National Center for Supercomputing applications (NCSA) at the University of Illinois. W3 represents a rapidly expanding and network cognizant distributed database much like gophers, which can run as a server not only on UNIX systems but on Macintosh and PC systems as well, and for which public domain browsers such as NCSA Mosaic are freely available. (7) The critical difference to Gophers is that "hyperlinks" are placed within the documents themselves by the authors of the material, using a format known as the embedded URL, or uniform resource locator. The same method is used to address the document itself, and a number of examples are given in the list of references below. Any individual can also produce a home page with relevant personal information, and can distribute its URL along with the more conventional telephone numbers or e-mail addresses. As with gophers, a individual hotlist of URLs frequently visited by a user can be produced and sent to others(as for example the reference list below). Visits by others to a users own documents can be logged and an up to date chart of usage displayed, thus providing a form of feedback to the author that current journal technology cannot offer! The formatting, display and printing of a document is done using the W3browser and not any proprietary program, and the on-screen appearance is of that of a pageless galley proof with fonts and sizes selected by the user and with links which can expand to in-lined diagrams and sounds (Figure 3). The links can be displayed as underlined or differently colored text, and can point either to anchors within the same document, or using URLs to separate data files in any of the MIME formats mentioned earlier, including chemical data types. These files can be stored not only locally but literally anywhere on the Internet. The links do not have to be to other W3 servers, but can be to the gophers mentioned above, to traditional anonymous ftp sites, to services which require terminal style interaction, to interactive forms which can be used to provide feedback to the author, and even more intriguingly to remote scripts which invoke a series of actions and return the result to the local user, as for example in the interrogation of a molecular formula for the isotope distribution pattern. (8) Links can be inserted into graphical images as well. For example, individual regions of a chemical diagram can be mapped into an audio comment or perhaps other diagrams (Figure 4). (9) Eventually, we can expect that such links will be chemically aware and will map in a three rather than a two dimensional sense via an object oriented analysis. Navigating complex 3D molecular information in this manner represents a truly original and unique way of delivering chemical information. Documents are not written in any proprietary format but according to a style description known as html or hyper-text-mark-up-language. Many tools exist which accept e.g. Microsoft Word, WordPerfect or LaTeX documents and convert them to the html format. (10) The links to other documents must be inserted manually, using a html-aware editors such as BBedit on the Macintosh. Converting this article for example, adding links and mounting on our W3 server took less than 30 minutes. Material can also be assembled from many small files, which in turn greatly increases the ease with which it can be maintained. Collections of articles could be written and maintained by a team of individuals each of whom is located at a different institute, with co-ordination achieved via a HOME page containing links to all the contributors. The implications for both teaching and research are profound. Another example of the use of W3servers is for distributing preprints of papers submitted to a more conventional journal. (11) A few technical problems still remain to be solved. Subscripts, superscripts, equations and tables represent perhaps the biggest problem for chemists wishing to use this system. Currently, this is best done using bitmapped images of e.g. tables, Greek letters etc. During 1994, an extension known as html+ will offer all these features and much more, and support for this format may even appear in some standard commercial word processors. There also remain problems to be solved in the area of indexing a diverse collection of data distributed across a large number of separate computers, although this too is better supported in html+. Chemically cognizant indexing and structure searching is further away, although the use of chemical MIME types may help to accelerate this process. Although most material currently in this form on the Internet is freely available for all to browse, there do exist two mechanisms for restricting access. Firstly, one can make some files accessible only to connections from specified Internet IP addresses with password authentication, or less restrictively to particular Internet domains. For example, if we wished to make available teaching materials to only our own students, we could specify that only users from the domain ch.ic.ac.uk could access certain documents. Secondly, material can be encrypted by its author, and decrypted by the reader. (12) Comparison with the CORE electronic journal library project at Cornell University is also worthwhile. (13) This is a model of how a commercial journal might operate and in its current incarnation at least, author-embedded links to other materials, possibly published by other journals, are not part of the concept, nor a reactive diagrams or chemically sensitive hot spots, the idea of reformatting the contents under user rather than journal control or of supporting multimedia formats such as animations or sounds. Clearly such technical advances mean that individual electronic publishing will be readily possible, but this brings with it many unresolved problems. • How will the quality and authenticity of such published information be verified? Perhaps scientific societies will have to become more associated with the peer review and date-stamping of such information. This could be achieved for example by encryption, with freely available decryption keys acting as an authentication agent. Commercial interests on the other hand may result in charging for decryption keys. The implications for teaching if this were to happen are profound. • What indeed is the role of publishers? Is it to deliver readers to authors, as has been suggested in another article on electronic publishing?13 Could this be done by publishing specialist Hot lists, or perhaps graphical abstracts of papers to entice readers? Is this commercially viable? • If personal electronic publishing becomes so easy, where will we find the referees to assess the potential explosion in submitted material? Perhaps some measure of the costs of processing this information should be increasingly borne by the authors rather than the readers! • Will an electronic paper be recognized as a scholarly contribution when an application for tenure is made or a funding proposal reviewed? What indeed constitutes a single countable paper if the documents are so heavily interlinked? • What if the world-wide-web system is itself superseded in a few years by something quite different. Would a mass migration of material be possible or even desirable? We have some exciting challenges here. I believe that these problems will be solved, and that this new era can only be of benefit to the scientific community as a whole. References Protein Science, Cambridge University Press and the associated program Mage; V 2.5; ProSci@u.washington.edu . For chemical applications of such networks, see O. Casher, H. S. Rzepa and S. M. Green, J Mol. Graphics, 1994, in press. D. Johnson, F. Anklesaria, H. Tonske, M. McMahill, University of Minnesota; gopher@boombox .micro.umn.edu . For a current list of chemical gophers and W3 servers, connect to the following URL: http://www. chem.ucla.edu/chempointers.html O. Casher, D. O'Hagan, C. Rosenkranz and H. S. Rzepa, J. Chem. Soc., Chem. Comm., 1993, 1337; D. O'Hagan and H. S. Rzepa, J. Chem. Soc., Perkin Transactions 2 , 1994, 3; J. Plater, S. Stossel, F. Stoppa and H. S. Rzepa., J. Chem. Soc., Perkin Transactions 2 , 1994, 499. For further information, connect to the following URLs; http://www. ncsa.uiuc.edu/SDG/Software /Mosaic/StartingPoints/NetworkStartingPoints.html and http://www.ncsa.uiuc.edu/demo-web/demo.html These are available using the anonymous ftp mechanism from ftp.ncsa.uiuc.edu, and many mirror sites. Once downloaded, the Mosaic browser can be used to acquire all the associated helper programs. The author asks that requests for such software should not be addressed to him. As implemented by Dr. Mark Winter at the University of Sheffield, UK. See http://www2.shef.ac.uk /chemistry/chemistry-home.html See the URL:http://www.ch.ic.ac. uk/rzepa/RSC/CC/3_03989G.html I used one called rtftohtml written by Chris Hector to convert this document for example. It is available from the sumex-aim.stanford.edu archive. See the URL: http://www.chem. brown.edu/chem-ph.html See the URL: http://hoohoo.ncsa. edu/docs/PEMPGP.html B. Hayes, American Scientist, 1994, 82, 108. Henry S. Rzepa (E-mail: rzepa@ic.ic.uk URL: http://www.ch.ic.ac.uk/ACS/acs. html) is Professor of Chemistry at the Department of Chemistry, Imperial College, London, SW7 2AY THOUGHTS FOR THE DAY... Basic research is what I am doing when I don’t know what I am doing. The reason so many people get lost in thought is because it is unfamiliar territory. COMP Division Membership (Continued on page ) World Wide Web (Continued from page ) (Continued on page ) Workshop on Building a Collaboratory in Environmental and Molecular Science Richard Kouzes, James Myers and John Price (Continued on page ) (Continued on page ) Collaboratory (Continued on page ) (Continued from page ) (Continued on page ) BABEL is a program designed to interconvert a number of file formats currently used in molecular modeling. The program is available for Unix (AIX, Ultrix, Sun-OS, Convex, SGI, Cray, Linux), MS-DOS, and on Macs running at least System 7.0. Babel is capable of assigning hybridization, bond order, and connectivity when these elements are not present in the input file. Babel can also add and delete hydrogens from a structure. Babel is available via anonymous ftp from joplin.biosci.arizona.edu in pub/Babel. Any questions regarding BABEL should be directed to babel@mercury.aichem.arizona.edu. (Continued from page ) Candidates’ Statements: Councilor EMSL Collaboratory My company has been connected to the Internet for the last few years, and we have received many benefits from this connection. But there was always a degree of complexity to anyone taking advantage of our connection. In general, you had to become familiar with a fair amount of computer applications. To send electronic mail, you had to learn about email addresses and syntax. To connect to remote databases, you had to become confident with the telnet program. To retrieve files, you had to find a program of interest and then learn the rules of ftp and binary file transfer. And even then you had to know about file compression methods and programs. To many of us it seemed that the Internet was too complex to benefit many of our colleagues. However recently we discovered the Mosaic program. Mosaic is a client program which runs on your desktop computer. It accesses the Internet for you. After you have it setup, the Internet appears to be an unusual program on your computer. The arcane rules of telnet, ftp, and most addresses are simply not needed. Mosaic performs all those tricks for you. There is still an occasional trick that you need to learn, but they are usually specific to the problem you are working one - like how to view a picture (gif) file or making sure you have tcp/ip on working on your computer. Mosaic is a multi-media application which is becoming heralded as the "killer Internet application". This means that after you see Mosaic work - you just have to have it on your own computer, and you start asking for access to it from your home computer. Seeing is believing - (most of the time!). So here is how to get your own copy of Mosaic. The current status: MacMosaic is in 1.04 - it is pretty solid but *requires* MacTCP 2.0.2. WinMosaic is in 2.2alpha Windows 3.1 and 2.04 with the requirement of Win32s. To obtain your copy you will have to use ftp - the tcp/ip file transfer program. I have shown below a copy of a ftp session to get a copy of Mosaic. ftp ftp.ncsa.uiuc.edu Connected to zaphod.ncsa.uiuc.edu. 220 zaphod FTP server (Version 6.23 Thu Apr 8 06:37:40 CDT 1993) ready. Name (ftp.ncsa.uiuc.edu:rs0thp): anonymous 331 Guest login ok, send e-mail address as password. Password: 230- 230-Welcome to NCSA's anonymous FTP server! I hope you find what you are 230- looking for. If you have any technical problems with the server, 230- please e-mail to stgadmin@ncsa.uiuc.edu. For other questions regarding 230- NCSA software tools, please e-mail softdev@ncsa.uiuc.edu. 230- 230-The mail archive-server is fully operational. Requests go to 230- archive-server@ncsa.uiuc.edu and send problem reports to 230- archive-manager@ncsa.uiuc.edu 230- 230-Note to HyperFTP users: If you log in, and cannot list directories 230- other than the top-level ones, enter a - as the first character of your 230- password (e-mail address). 230- 230-If your ftp client has problems with receiving files from this server, send 230- a - as the first character of your password (e-mail address). 230- 230-Please read the file README 230-Please read the file README.FIRST 230 Guest login ok, access restrictions apply. ftp> 250-Herein is NCSA Mosaic for X *2.4*, NCSA's networked information systems 250-and World Wide Web browser. Comments, questions, or bug reports should 250-be sent to mosaic-x@ncsa.uiuc.edu. 250- 250-Please read the file README.Mosaic 250-Please read the file README.Mosaic-2.0 ftp> dir -rw-r--r-- 1 11811 1 4629 Nov 12 04:57 COPYRIGHT lrwxrwxrwx 1 11811 wsstaff 13 Oct 3 01:38 Mac -> ../Mac/Mosaic drwxr-xr-x 3 11811 wsstaff 512 Dec 29 07:10 Mosaic-binaries drwxr-xr-x 4 11811 wsstaff 1536 Dec 29 07:09 Mosaic-contrib drwxr-xr-x 5 11811 wsstaff 512 Dec 29 07:09 Mosaic-old drwxr-xr-x 4 11811 wsstaff 512 Dec 29 07:09 Mosaic-source drwxr-xr-x 2 11811 wsstaff 512 Oct 12 06:21 Mosaic-viewers -rw-r--r-- 1 11811 wsstaff 4643 Nov 10 06:06 README.Mosaic -rw-r--r-- 1 11811 wsstaff 15329 Nov 10 06:55 README.Mosaic-2.0 -rw-r--r-- 1 11811 wsstaff 171 Dec 6 1992 README.incoming lrwxrwxrwx 1 root 1 12 Sep 24 07:01 Windows -> ../PC/Mosaic drwxr-xr-x 2 11811 wsstaff 512 Oct 12 06:21 mosaic-papers ftp> cd PC (or cd Mac for Macintosh) ftp> dir drwxrwxr-x 2 9396 512 Apr 26 06:07 viewers -rwxrwxr-x 1 12984 748572 Apr 7 17:02 win32s.zip -rwxrwxr-x 1 12984 263431 Apr 25 14:03 wmos20a4.zip drwxrwxr-x 2 12984 512 Apr 26 06:07 zip If you feel daring and download it. I have listed below some Chemistry Resources to get you started. You should save this as a file called chem.html. Then when you have your own copy of mosaic, change the home page definition to be the file chem.html (This is in the mosaic.ini file for PCs). ----------------------cut here chem.html ----------- Chemistry Home Page

Chemistry Home Page

USENET News Groups

World Wide Web Servers

Gopher Servers

Electronic Reference Materials

Anonymous FTP Servers

Databases

Biology related information

Chemistry Home Page / Chemistry Department, VPI&SU, Blacksburg, VA 24061-0212 / yip@vtcc1.cc.vt.edu
Modified by Tom Pierce / C.A.R. Bristol / THPierce@RohmHaas.Com 
Version 1.0 Revision : 4/13/1994
Mosaic - You gotta have it ! Tom Pierce DID YOU KNOW... An electronic conference on computational chemistry using WWW and Mosaic is being planned for November, 1994? See the pre-announcement on page 24 for more details. (Continued on page ) File Format Conversion: BABEL Membership Appplication for the Division of Computers in Chemistry Name: Address: Mail this form to: Country/Zip: Dr. M. Katherine Holloway Merck Research Labs Telephone: (w) Mail code 42-3T4 (h) West Point, PA 19486 Fax: ACS Member? No Yes ACS Member # Membership categories Member (ACS Member) $5.00 National Affiliate (National Affiliate ACS Member) $5.00 Student (Student ACS Member) $5.00 Division Affiliate (Non-ACS Member) $5.00 Automation: Key to Productivity in the 90’s A workshop was held by the U.S. Department of Energy's (DOE) Pacific Northwest Laboratory (PNL) on March 17-19, 1994, to discuss the development of a "Collaboratory" in the environmental and molecular sciences. The workshop was attended by representatives from the molecular, environmental, computer, and social sciences. A Collaboratory is a meta-laboratory that spans multiple geographical areas with collaborators interacting electronically. The National Research Council (NRC) recently published a study entitled National Collaboratories, Applying Information Technology for Scientific Research. (V.G. Cerf, et. al.. Washington, D.C.: National Academy Press, 1993). The Collaboratory concept represents a qualitatively different way of using communication and information technologies and promises to accelerate the development and dissemination of basic knowledge, and to minimize the time-lag between discoveries and their practical application. The environmental and molecular sciences are a compelling target for a Collaboratory development project. The task of environmental remediation facing our nation is enormous, and solutions will require the integration of knowledge from many fields. The breadth of knowledge required to take basic molecular research to new remediation technologies necessitates close intra- and interdisciplinary communication on a national scale. PNL has embraced the idea of an Environmental and Molecular Sciences Collaboratory (EMSC) as a powerful tool to connect researchers across the nation as they create solutions to environmental problems. The DOE's commitment to environmental cleanup at its sites presents significant scientific and technical challenges. These challenges are exemplified by the environmental problems at the Hanford site in southeastern Washington state. The Hanford Site has approximately 1.4 cubic kilometers of hazardous and radioactive wastes, 150 square miles of contaminated aquifer, 60 millions gallons of radioactive wastes (260 MCi) stored in underground storage tanks (of which more than one-third are believed to be leaking), 270 tons of spent fuel, 9 inactive reactors, and 7 major inactive reprocessing plants. The site is the equivalent of nearly 1400 Superfund sites divided into 78 distinct groups sharing common traits and geographies. PNL, the DOE 's multiprogram national laboratory in Richland, Washington, is tasked with developing innovative, cost- effective technologies to address the environmental challenges at Hanford and across the nation, and to facilitate the application and commercialization of these technologies. The DOE's Environmental and Molecular Sciences Laboratory (EMSL) at PNL is a key to accelerating and ensuring the effectiveness of this cleanup effort. The EMSL will be a national focus for the environmental and molecular science research communities. The new laboratory will house about 250 resident and visiting scientists in a 200,000-square-foot building. Over a five-year period, the DOE is investing $229.9 million to design and develop prototypical instrumentation, construct the building, and acquire and install the advanced instrumentation that will make the EMSL a unique national resource. When complete, the EMSL's research programs and operations budget will be approximately $60 million per year. The EMSL's special resources will enable scientists to apply advanced capabilities to research and technology development in areas such as contaminated soils and groundwater; waste analysis, characterization, processing, and storage; and human and ecological health effects. The EMSL will be part of DOE's high-performance computing network allowing data and information generated in the EMSL to be shared electronically with the national and international scientific communities. As a national collaborative research and technology laboratory, the EMSL will attract hundreds of scientists from academia, industry, and other government laboratories across the United States and around the world. These visitors will work with PNL staff and other collaborators to develop new levels of understanding and permanent solutions to the nation's environmental problems. PNL's motivation for hosting the Collaboratory workshop and promoting an EMSC grows naturally out of the EMSL project. The MSRC, which will manage the EMSL, is a unique combination of physical, biological, computer, and cognitive scientists charged with developing the instruments and computing infrastructure for the laboratory. While the MSRC will provide a coupled core of developers and end users for an EMSC, realization that such a collaboratory must serve a national community prompted PNL to gather advisors, potential co-developers, and potential participants at a very early stage to help define the EMSC concept. The object of the EMSC Workshop was to define both long and short term goals for an EMSC and to guide current PNL efforts toward a national scope. The workshop considered molecular science (experimental, theoretical, and computational), computer (hardware and software), social (human interaction), and management (funding, legal) issues that must be faced in developing an EMSC. Sixty participants from academia, industry and government, with expertise spanning the scientific fields identified above, gathered in Richland, Washington, to discuss the requirements of an EMSC and develop recommendations for its design and implementation. (Roughly 40 other interested scientists participated in the workshop via an MBONE audio/video multicast on the Internet.) As envisioned by the workshop participants, the EMSC would provide a means for more coordination and collaboration between scientists conducting research relevant to environmental remediation, regardless of their geographic location. It would offer a common set of computer hardware and software tools to support remote collaboration. It would also develop the social and policy structure required to establish a true "collaborative culture" of scientists in the theoretical, computational, and experimental molecular sciences across the nation. The long term goal of an EMSC should be the establishment of a diverse electronic community of scientists, from basic researchers in biology, chemistry, and materials science, to applied researchers involved in atmospheric and terrestrial monitoring, modeling and simulation, to engineers developing innovative environmental preservation and restoration technologies. The long term vision expressed in the workshop is predicated on the idea of an integrated electronic environment where data, analysis tools, and equipment may be easily accessed from remote locations. Four broad categories of information sharing have been identified in the NRC study of collaboratories: 1) data sharing, 2) software sharing, 3) remote instrument control, and 4) communication with remote colleagues. Several generic tools in these categories are now available, but the workshop participants agreed that further developments, and customization to the specific needs of the environmental and molecular sciences will be required. The wide variety of data generated in the molecular sciences were contrasted with the large, uniform data sets that have formed the basis for other collaborative efforts. The requirement to share data generated by many techniques at an interpreted level (as information about molecular systems) was seen to distinguish EMSC development from other efforts. While the required path of technology development for an EMSC seemed fairly well defined, solutions to the social and legal issues that will arise with distributed groups were not as clear. Most of these issues will be generic across all collaboratories: establishing and maintaining trust between remote collaborators credit/funding for electronic and/or collaborative contributions ® for contributions outside home institution/discipline ® for tool building ® for reanalysis of existing data/ data mining ® for assuming the borrower burden - accepting the costs of maintenance, and user education and support electronic peer review/quality control of electronic information security of electronic information/access privilege levels intellectual property ® can you protect 'hypertext links'? ® the granularity of intellectual property will increase scheduling remote resources/ multiple remote resources The participants recommended that prototype software for an EMSC be created and deployed as soon as possible as the best way to gather information on user requirements and to begin to resolve the social issues. The workshop participants felt that collaboratory software must be extremely flexible and allow for individual styles of use. Another recommendation was to make prototypes span institutions from the start to assure that cross-organizational issues were not ignored. A rapid iteration of design, development, and testing, with close coupling of developers and end users, was seen as essential for EMSC development. In response to workshop, PNL is continuing to test and deploy: MBONES Internet audiovideo software from Lawrence Berkeley Laboratory Electronic Data Notebooks (such as The Forefront Group's VNS) NCSA's MOSAIC world wide web browser from the National Center for Supercomputer Applications EPICS networked instrument control software from Los Alamos National Laboratory The MSRC and the Applied Physics Center at PNL are presently developing a prototype shared software display tool (a televiewer) and integrating it with a suite of existing tools to create a prototype for a collaboratory software environment. This development is a quick response to the workshop's call for more practical data on the use of collaborative tools by molecular science researchers. Plans call for deploying this environment to support an EMSL research project involving collaborators at PNL and at the University of Washington in NMR and to monitor how the environment is actually used. Additional uses of the environment will be sought and iterative enhancements will be made as possible. It is clear that an EMSC has the potential to greatly benefit the DOE and the scientific community in general by expanding the resources available to individual researchers, increasing the efficiency of our research system, and by coupling basic and applied research efforts more tightly to national environmental goals. It has the potential to remove the walls around departments and organizations, and could lead to the creation of a meta- laboratory with capabilities - in both expertise and equipment - that far exceed those available in any one laboratory alone. The Environmental and Molecular Science Collaboratory Workshop has played and important role in defining a path toward this goal. At the workshop, staff from the MSRC presented a white paper that explains the collaboratory concept and PNL's interest in an EMSC. A second version of the white paper, which incorporates the results of the workshop, is being prepared. Copies of this white paper, preliminary conference proceedings, and information about the EMSL will be incorporated into the MSRC Mosaic pages (URL http: //www.msrc.pnl.gov:2080) as it becomes available. Interested parties are encouraged to contact the authors for more information on participating in the development and testing of an EMSC. Pacific Northwest Laboratory is operated for the U.S. Department of Energy (DOE) by Battelle Memorial Institute under contract DE-AC06-76RL0 1830. Dr. Richard T. Kouzes (rt_kouzes @ccmail.pnl.gov) is a group leader in the Computing and Information Sciences department of the Molecular Sciences Research Center at Pacific Northwest Laboratory. John M. Price and James D. Myers are currently developing scientific data acquisition and analysis software for the EMSL and, with Dick Kouzes, are leading the MSRC's effort to develop the Environmental and Molecular Sciences Collaboratory. Symposim organizers: Jan Almlöf (University of Minnesota), Evelyn Goldfield (Cornell Theory Center), M. Katharine Holloway (Merck Research Laboratories), William Jorgensen (Yale University), Peter Rossky (University of Texas at Austin), George Schatz (Northwestern University), and Donald Truhlar (University of Minnesota) The University of Minnesota Supercomputer Institute is hosting an international symposium on Computational Molecular Dynamics, Monday through Wednesday, October 24 - 26, 1994 (with a reception on the 23rd), at the Hubert H. Humphrey Center located on the University of Minnesota campus in Minneapolis. The coverage of the symposium will include all aspects of the dynamics of molecular systems and the use of molecular dynamics simulations — quantum and classical, few-body and many-body, physics and chemistry. The organizing committee has developed a list of invited speakers that will insure that the program is at the forefront of the field. The list of confirmed speakers includes: Bruce Berne (Columbia University), Emily Carter (University of California Los Angeles), Jim Chelikowsky (University of Minnesota), Paulette Clancy (Cornell University), Jean Durup (Université Paul Sabatier), Michael Gillan (University of Keele), Trygve Helgaker (University of Oslo), Jan Hermans (University of North Carolina), Michael Klein (University of Pennsylvania), Ronnie Kosloff (Hebrew University), Uzi Landman (Georgia Tech), Claude Leforestier (Université de Paris-Sud), Peter Lomdahl (Los Almos National Laboratory), Paul Madden (Oxford University), Craig Martens (University of California Irvine), Ken Merz (Penn State), Daniel Neuhauser (University of California Los Angeles), Michele Parrinello (IBM-Zurich), David Pearlman (Vertex Pharmaceuticals), Montgomery Pettit (University of Houston), Tamar Schlick (New York University), Terry Stouch (Bristol Meyers Squibb), Julian Tirado-Rives (Yale University), Steve Walch (NASA Ames), and John Zhang (New York University). In addition to the invited talks, there will also be poster papers to contribute to what we anticipate will be a fruitful exchange of information among a broader group of computational chemists and physicists than one usually encounters at a single meeting. Contributed poster papers are invited and strongly encouraged. Confirmed poster contributors at this date include Jan Almlöf, H. Ted Davis (University of Minnesota), David Ferguson (University of Minnesota), Evelyn Goldfield, J. Woods Halley (University of Minnesota), Lester Harris (Abbott Northwestern Hospital), Peter Rossky, George Schatz, and Donald Truhlar. Persons who wish to present a poster should send a one page abstract by July 25, 1994. Late posters will be accepted on a “space available” basis. The registration fee for the symposium is $150 for registrations received prior to September 30, and $175 after September 30. A 10 percent discount will be given to members of the corresponding divisions of the American Chemical Society and the American Physical Society, listed at the top. To receive more information regarding the meeting, including a list of lecture titles, contact the Symposium Administrator: Michael J. Olesen Supercomputer Institute University of Minnesota 1200 Washington Avenue South Minneapolis, MN 55415 voice: (612) 624-1356 fax: (612) 624-8861 email: olesen@msi.umn.edu Call for Contributions The COMP News is published twice a year, a Spring/Summer issue and a Fall/Winter issue, one each following the national ACS meetings. The success of this newsletter depends upon our members and colleagues who spend their time and effort to contribute articles and information. Now that this newsletter has been put to bed, it is time to start planning the next issue! Contributions and suggestions are welcome. If you or someone you know is interested, please contact Dr. Douglas A. Smith, Editor and Chairman-Elect of the COMP Division, at the address listed on page 2. Finally, my thanks to everyone who contributed to this newsletter. PRE-ANNOUNCEMENT FOR THE FIRST COMPUTATIONAL CHEMISTRY ELECTRONIC CONFERENCE As part of a project to explore the use of the Internet for distributing chemical information, sponsored by the Henry and Camille Dreyfus Foundation, we wish to announce the first Computational Chemistry Electronic Conference. This is just a preliminary announcement to get people thinking of the possibilities of an electronic conference and inspire them to contribute and participate. The full announcement will appear in June, 1994, with abstracts due September 30, 1994. The Conference will take place during the first two weeks of November 1994. The conference will feature papers in any area of computational chemistry. This includes electronic structure, conformational analysis, QSAR, drug design, molecular dynamics, and molecular mechanics, but is not limited to this small list. A critical feature will be the ability of all registrants to view the papers, including text and graphics. To facilitate this process, the conference will be run using the World Wide Web (WWW) and the Mosaic viewer. The WWW is a hypertext-based file retrieval system. It operates using the HTML (hypertext markup language protocol) to format text and allow for imbedded graphics. More details on preparing HTML papers and providing for their universal access will be in the full announcement. To encourage participation, we suggest that everyone who is not familiar with WWW obtain the Mosaic viewer. Mosaic was developed at the NCSA in Urbana. It can be obtained from the NCSA by anonymous ftp to ftp.ncsa.uiuc.edu and looking in the Web directory. However, getting into the NCSA ftp site has become difficult, so we have the Mosaic program available for many computer systems (UNIX boxes including SGI, Sun, DEC, and IBM), Macintosh, and Windows) on our anonymous ftp site at hackberry.chem.niu.edu and look in the /pub/Mosaic directory. You will notice that there are some other utilities available besides Mosaic. These include viewers for examining graphics and movies. Mosaic will launch these programs as needed to view graphics and movies. One other note is that most of these codes have been compressed. The UNIX codes have been compressed with gzip, which is available in the /pub/Mosaic/UNIX/utilities directory. The Mac versions have been binhexed and stuffed using Stuff-it. The Windows versions have been compressed by pkzip which is also on site. We encourage you to test out the great power and ease of use of Mosaic and the WWW, and then to participate in the conference this November. More information will be forthcoming! Watch for more information via the CCL or contact: Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 smb@smb.chem.niu.edu The Division of Industrial and Engineering Chemistry is sponsoring a broad-based automation symposium including applications and technologies of interest to those who use computers. This symposium, which will be held in Anaheim at the National ACS Meeting, April 2-7, 1995, will be a late afternoon poster session with a corporate sponsored reception. Topic areas include laboratory automation (Tony Beugelsdijk, Los Alamos National Lab; 505-667-3169), field and process automation (Elizabeth McGrath, Center for Process Analytical Chemistry; 206-685-2326), and automation standards and technology (H. M. Skip Kingston, Duquesne University; 412-396-5564). Further information about the session can be obtained from the session organizers: Brian Holden, Hewlett-Packard Company (302-633-8434) or Kathleen Schulz, Sandia National Laboratories (505-845-9879). Electronic Conference Capture the World of Chemistry with the AVS Chemistry Viewer Visualization of Computational Chemistry for Small Molecules and Macromolecules For information on features and prices, or to obtain a 30-day evaluation copy, contact: The DASGroup, Inc. 3807 Elmhurst Road Toledo, OH 43613-4209 voice: (419) 472-9160 fax: (419) 472-4757 email: dsmith@uoft02.utoledo.edu (Continued from page ) Computers in Chemistry Division Ballot Chair-elect: Succeeds the current Chairman. Term: 1 year as Chair-elect, 1 year as Chairman, and 1 year as Past Chair. (Vote for 1) _____ Frank K. Brown _____ Christopher J. Cramer Councilor: Represents the division at Council meetings of the Society. Term: 3 years. The runner-up in the Councilor race will become Alternate Councilor for a 3-year term. (Vote for 1) Mail this ballot to: _____ Randall L. Cain Dr. M. Katherine Holloway _____ Philip D. Kutzenco Merck Research Labs Mail Code 42-3T4 _____ George W. A. Milne West Point, PA 19486 (Continued from page ) (Continued on page ) Washington DC COMP Program Primer Third Annual Industry Report: Computational Chemistry and Molecular Modeling at the Spring 1994 ACS Meeting by Bruce R. Gelin A timely profile of 20 software and 4 hardware companies, the industry environment, current problems, future trends, and vendor strategies, this report summarizes the industry for anyone who needs to keep informed about: new products for computational chemistry how these products relate to vendor strategies the prognosis for various suppliers and the industry overall problems and progress of the computational chemistry industry Approximately 60 pages, 8˝ x 11", with velo-bound soft cover. MMCC Publishing, P.O. Box 381849, Cambridge, MA 02238 Corporate/Library price US$169 (may be copied/circulated internally) Individual copy price $59 (not to be copied / circulated) Add $10 for shipment outside US, Canada, and Mexico Number of copies ordered _______ at $ ________ Name_________________________________ Company or University _______________________________________ _______________________________________ Address _____________________________________ _______________________________________ City/State/Zip _____________________ Tel. ( ____ ) _________________ ___ Payment Enclosed [payable to MMCC Publishing] _____ Invoice me upon delivery [P.O. # ______________ ] (Continued on page ) SD ACS Meeting Highlights (Continued from page ) (Continued on page ) Babel writable file formats   Alchemy Ball and Stick Cacao Cartesian CAChe MolStruct Chem3D Cartesian 1 Chem3D Cartesian 2 ChemDraw Conn. Table CSD CSSR Gamess Input Gaussian Cartesian Gaussian Z-matrix Hyperchem HIN IDATM Mac Molecule Macromodel Micro World MM2 Input MM2 Ouput MM3 MMADS MDL Molfile Mopac Cartesian Mopac Internal PDB Report Sybyl Mol Sybyl Mol2 XYZ   (Continued from page ) (Continued on page ) COMING IN ANAHEIM! COMP Division Program for the ACS National Meeting, April 2-7, 1995 The Application of Density Functional Theory to Problems in Chemistry, Biological Sciences, and Material Sciences (co-sponsored with PHYS). Dr. Rick Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice: 412-492-5359; Fax: 412-492-5509; email: rickr@ppg.scripps.edu. Application of Object Oriented Programming Methodology to Computing in Chemistry Dr. James W. Cooper, IBM Research Division, T. J. Watson Research Center, Yourktown Hights, NY 10598; Voice: 914-945-1356; Fax: 914-945-2141; email: jwcnmr@watson.ibm.com. Conformational Analysis Dr. George Famini, Department of the Army, U.S. Army ERDEC, Aberdeen Proving Ground, MD 21010-5423; Voice 410-671-2552; Fax: 410-671-2014; email: grfamini@apgea.army.mil. Combinatorial Synthesis Dr. David C. Spellmeyer, Chiron Corporation 4560 Horton Street, Emeryville, CA 94608; Voice: 510-601-3313 Fax: 510-601-3360 email: davids@chiron.com. Data Flow Programming and Molecular Visualization Dr. Douglas A. Smith, Dept. of Chemistry, The University of Toledo, Toledo, OH 43606-3390; Voice: 419-537-2116; Fax: 419-537-4033; email: dsmith@uoft02.utoledo.edu. Using Genetic Algorithms in Computer-Aided Chemistry Dr. Brian T. Luke, IBM Corp., MLM/078, Neighborhood Road, Kingston, NY 12401; Voice: 914-385-8868; Fax: 914-385-4372; email: btluke@kgnvmt.vnet.ibm.com. The Application of Parallel Computing to Computational Chemistry Dr. Timothy G. Mattson, Intel Supercomputer Systems Division, 5200 N. E. Elam Young Parkway, MS C06-09, Hillsboro, OR 97124-6497; Voice: 503-531-5627; Fax: 503-531-5502; email: tgm@ssd.intel.com. AI in Computational Chemistry Prof. D. P. Dolata, Department of Chemistry, University of Arizona, Tucson, AZ, 85721; Voice: 602-621-6337; Fax: 602-621-8407; email: dolata@mercury.aichem.arizona.edu. (Continued on page ) (Continued on page ) DID YOU KNOW... The CCL (see article on page 3) maintains a list of conferences in the area of Computational Chemistry in the file conferences in the /pub/chemistry/info directory? You can get this file via anonymous ftp, gopher, WWW, or by sending mail containing the lines: select chemistry, cd info, get conferences, quit, to MAILSERV@server.ccl.net. The list is maintained by Jan Labanowski, but contributions from all sources are welcome. Send information via email to Jan at jkl@ccl.net. The San Diego ACS meeting marked a tremendous milestone for the COMP division. Nine symposia were scheduled, along with the general computational chemistry poster session. A total of over 192 papers were presented. On Sunday, the division presented a two session Molecular Modeling Pedagogical Symposium (co-sponsored by ORGN) which played to a standing room only crowd of, by some estimates, over 600 people. Multiple concurrent sessions gave attendees many choices of topics (and some consernation as to which sessions to attend!). Among those sessions were the Computers in Chemistry Award Symposium honoring Professor Michael J. S. Dewar (accepted for him by Professor Andrew Holder), and the Computers in chemistry Symposium honoring Richard W. Counts for Service to the field of computational chemistry for his many years of dedication and service at the Quantum Chemistry Program Exchange. Other symposia focused on parallel computing and scientific visualization. Three symposia were co-sponsored by with other divisions, including Chemical Similarity and Superposition (with CINF), Computational Organic Chemistry (with ORGN), and Computer Aided Molecular Design to Agrochemicals, Mterials, and Pharmaceuticals (with AGRO). Some of the highlights from the San Diego meeting as reported by the symposia chairpersons and organizers follow. Dr. Joe Urban of the U.S. Army (ERDEC) and Professor Ken N. Houk (Chairman of the Department of Chemistry at UCLA) chaired the joint computational organic chemistry symposium for three days. Twenty five talks were presented in the COMP sessions and 16 posters where presented at SCI-MIX. The subjects covered in the symposium included theoretical stereoelectronics, reaction mechanisms and regioselectivity, theoretical linear free energy relationships, conformational analysis, and applications in the pharmaceutical industry. Accompanying sessions were held in the ORGN division's program as well. This symposium was highly successful at increasing the awareness of computational chemistry and the scientific program of the COMP division among the members of the organic chemistry community. The symposium on Parallel Computing in Computational Chemistry was organized by Tim Mattson (Intel), Michel Dupuis (IBM), and Steve Chin (IBM). The purpose of the symposium was twofold: to show what can be done on parallel computers and to highlight the algorithms required to run on parallel computers. There were four well attended sessions (60 to 80 people in each session) with 22 speakers evenly split between ab initio and molecular dynamics methods. Many of the major research groups involved in parallel computational chemistry were represented which made this meeting an excellent opportunity to get a handle on what's up in parallel computational chemistry. A book within the ACS symposium series is being prepared. It will be available early in 1995. The computer aided molecular design symposium was one of the largest sponsored by the division at this meeting. It was organized to highlight recent applications of CAMD where molecular modeling contributed to solving real chemical problems of commercial or academic interest, i.e. the design or development of novel agricultural chemicals, materials, or pharmaceuticals. An ACS Symposium Series book which will address the ubiquitous question, "What products have been designed or developed using CAMD?" is being put together. The symposium was sponsored by the COMP and AGRO divisions of the ACS and by Merck & Co., Rohm and Haas Co., and Tripos Associates, and consisted of 5 half-day sessions with 2 sessions devoted to agrochemicals, 1 session devoted to materials, and 2 sessions devoted to pharmaceuticals. The sessions were very well attended (peak attendance was 190), in fact so much so that each of the 5 sessions was moved to a larger room. Two sessions were held on CAMD as applied to Agricultural Chemistry, each with half a dozen speakers. The first focused on molecular modeling and included contributions by Andy McCammon on molecular and brownian dynamics, Richard Petroski on alosteric effects with insect attractants deduced through COMFA models, and Steve Duke on an integrated model of herbicides targeting the enzyme Protoporphyrinogen Oxidase. In the other session, which focused on QSAR applications, Corwin Hansch revisited Acetylcholinesterase, Al Leo showed the effect of keto-enol forms of molecules on membrane transport, James Devillers described new computational and graphical techniques for assessing the validity of in vitro tests as predictors of in vivo tests. The materials session started with a presentation by Ken Merz on modeling the structure and properties of carbyne network polymers. Bill Goddard gave an overview of atomistic simulations and their application to a wide variety of material properties including glass transition temperature, surface tension, dielectric and nonlinear optical properties. Sol Jacobson showed how molecular modeling and QSPR were use at Hoechst Celanese to understand and predict gas permeability of polymers. John McKelvey discussed application of LDFT to compute accurate dipole moments. Novel methods for the de novo design of inhibitors were described during the pharmaceutical session by Garland Marshall (Washington University), Mark Murcko (Vertex), and Regine Bohacek (Ciba-Geigy), while more traditional modeling approaches to the design of inhibitors were described by Kate Holloway (Merck), Patrick Lam (DuPont-Merck), Carol Venanzi (NJIT), Frank Brown (Glaxo), Jim Rizzi (Pfizer), and Don Boyd (Eli Lilly). The utility of database search and subsequent design was illustrated by Paul Bartlett (UC Berkeley) and George Kenyon (UCSF). Nicholas Bodor (U. Florida) presented work on the computer-aided design of "soft" drugs; Ed Jaeger (Sterling) described the application of optimization techniques to a different kind of problem, i.e. the design of a rhinovirus screening panel; and Terry Stouch (Bristol-Myers Squibb) presented work on simulation of biomembranes which may be pertinent to the in vivo transport of drugs. (Continued on page ) The next national meeting of the American Chemical Society will be held in Washington, D.C. from August 21st through the 26th. Dr. Angelo Rossi (IBM), the COMP division program chairman, and the various symposia chairmen, have put together another excellent program. There will be both poster and oral sessions for general computational chemistry. A complete list of symposia includes: Bonding Models in Chemistry Molecular Dynamics on Parallel Computers Computer Simulations of Lipid Bilayers and other Liquid Crystals Current Topics in Computational Polymer Science Computational Advances in Chemical Dynamics (co-sponsored with PHYS) Statistical Experimental Design for Chemical Models Molecular Similarity and Database for Drug Design Artificial Intelligence in Chemistry Theoretical and Computational Modeling of NLO and Electronic Materials Multitasking Workstations for Scientists Computer Needs of Chemistry Graduates: What Should Students Really Learn About Computers (co-sponsored with CHED) The simulation of lipid bilayers, biomembranes and related systems using detailed atom-based approaches is an area of rapid growth. This is due in part to the decreasing cost of high speed computing, but also to significant developments in the generation of equilibrium configurations, the parametrization of potential energy functions, and algorithm development. The two oral sessions for "Computer Simulations of Lipid Bilayers and other Liquid Crystals" will cover results on both biological and nonbiological systems obtained with molecular dynamics, stochastic dynamics and several Monte Carlo variants. Speakers include Stephen Harvey, Michael Klein, Alex MacKerell, Klaus Schulten, Ilya Siepmann, Jeffrey Skolick, Terry Stouch and Richard Venable. There will also be a poster session. Current Topics in Computational Polymer Sciences a symposium chaired by Gianni P. Puglia, is an oral presentation of "The Textbook of Computational Polymer Science" published by Hanser Publishing. The text is intended to be released around the ACS meeting. Speakers in the two sessions include Paul Lahti, Arlette Baljon, Jeff Madura, Kevin Joback, George Famini, John Puglia, Young-Hwa Kim and Roy Vaz. The symposium on computational advances in chemical dynamics will focus on recent computational and methodological developments in chemical dynamics, with special emphasis on the development of scattering and wavepacket codes for scaleable parallel computers. Invited speakers are Mike D'Mello, Bruce Garrett, Aron Kuppermann, Melissa Reeves, Al Wagner, Bob Wyatt, John Zhang, Evelyn Goldfield. At this time one session is scheduled for "Experimental Design for Chemical Models" in Washington D.C. There will be at least 6 speakers, predominately from industry speaking about applications of statistical experimental design in real life chemical applications. The focus of the symposium will be on the use of experimental design and optimization to make chemical R&D and process optimization more productive and efficient. The Molecular Similarity portion of the Similarity and Database for Drug Design joint session will consist of five invited papers. The intent of the session is to bring together investigators who have contributed significantly to issues involving 3D Molecular recognition with Computer Vision and Robotics researchers specializing in shape matching techniques. As the size of 3D structural databases grow indiscriminately, optimal means of searching will become essential. There will be a three session symposium on Artificial Intelligence and Innovative Methods in Computational Chemistry. The primary focus of this symposium is on methods pertaining to drug design, which will be covered in two sessions. A third session will include Mechanistic Understanding, Conformational Search, etc. The Theoretical and Computational Modeling of NLO and Electronic will sport a wide range of papers covering the areas of nonlinear optics, electronic conductivity, photo- conductivity, light emission and phenomena associated with confined quantum states. The types of materials to be discussed is not limited, and the talks will be principally theoretical or computational although the work may be in support of experimental designs or observations. 5 sessions with 40 minute talks from each speaker are planned. Support is being provided by Wright Laboratory and Biosym Technologies, Inc. The Using Multitasking Workstations in Chemistry symposium will present papers which discuss applications and implications of modern multitasking computers and operating systems in chemistry. This provides a forum for presenters to discuss not only Unix applications, but OS/2, NT, Solaris, Chicago, and other newer operating systems and platforms such as Alpha Risc and the PowerPC. Papers in any area of chemistry are included, but papers describing the newest hardware and software widgets without actual chemical applications have been discouraged. The session on What Chemists and Chemistry Students Need to Know About Computers and Computers (Undergraduate Education) will address: some issues concerning the extent and level of general computer competence (to be) required for chemists and chemistry students; the particular computing skills needed by chemists; and pedagogical questions including what we want students to be able to figure out themselves and the use of computing to learn logical thinking. Among those scheduled to speak are Peter C. Jurs, Theresa Julia Zielinski, Barbara A. Sawrey, and Thomas C. O'Haver. An ACS Book, based in part on this symposium, is planned. News for Washington DC August 21-26, 1994 San Diego Highlights March 13-18, 1994 (Continued on page ) (Continued from page ) (Continued on page ) (Continued on page ) The Chairman-Elect of the division serves for one year in that capacity, then for one year as chairman and finally, for one year as immediate past chairman. thus, this person is a member of the Executive Committee of the Division for three years. This year, we have two candidates for the position. Their statements appear below. Frank K. Brown I have a diverse background in the area of computational chemistry both scientifically and administratively. Presently, I am the head of the computational chemistry group at Glaxo Research Institute and I am an adjunct associate professor in the Department of Medicinal Chemistry, School of Pharmacy, University of North Carolina at Chapel Hill. My present research includes using combinatorial libraries as a means to investigate De Novo design, and the development of continuum solvation methods to enhance the efficiency of free energy perturbation calculations in the area of drug discovery. Other recent activities include building a strong teaching laboratory at UNC and assisting in the development of a course. Statement: It is evident from the past ACS meeting in San Diego that computational methods for the investigation of chemical structure are growing at a quick pace; however, very little is being discussed on how to incorporate these methods into research teams, on what should be expected from these methods, and on how this will affect the areas of chemistry, material science, molecular biology and computer science in the next 5-10 years. I would like to see more presentations at national and local meetings on how to incorporate computational chemistry into research teams and on what the vision is for the future. Experience: Doctoral training was with K. N. Houk at the University of Pittsburgh investigating the use of combining quantum mechanical and molecular mechanical methods to predict the stereochemistry of pericyclic reactions. Post-Doctoral training was with Peter Kollman at UCSF investigating the development and uses of Free Energy Perturbation methods for drug design. While at SmithKline and French, my research interests were in the areas of NMR refinement methods and solvation free energies. Thus, my experiences span physical organic chemistry to protein simulations to drug design. Christopher J. Cramer Born September 23, 1961, I received my A.B. degree in Chemistry and Mathematics from Washington University in St. Louis (1983) and my Ph.D. in Chemistry from the University of Illinois Urbana-Champaign (1988). I began graduate school as a synthetic organic chemist, but late in my training I became interested in applying theoretical chemistry to illuminate issues of structure and reactivity that were not easily addressed experimentally. Upon completion of my doctorate, I repaid an undergraduate ROTC scholarship by spending four years as an independent investigator (and an active duty officer) with the United States Army. Upon fulfillment of that obligation, I joined the faculty of the University of Minnesota in 1992. My present research interests continue to revolve around the development and application of computational models to a variety of problems, including conformational analysis, solvation effects, and factors controlling ground-state spin multiplicities. In terms of professional bona fides, I am a member of the American Chemical Society (Computational, Organic, and Physical divisions, and the Theoretical subdivision of PHYS) and the International Society of Quantum Biology and Pharmacology. I have been an author of 40+ refereed articles and have experience organizing an ACS symposium (and co-editing a symposium series volume derived from that effort). I have been fortunate in being honored with an NSF Graduate Fellowship (1984-1987), a U. S. Army Research & Development Achievement Award (1991), the Arthur S. Flemming award (given to five scientists yearly throughout the federal government, 1991), and a University of Minnesota McKnight Land-Grant Assistant Professorship (1994-1996). I have watched with delight the many recent advances and innovations within the Computational Division of the ACS. In particular, I have been impressed by the outreach efforts of prior officers of the division with respect to addressing equally the diverse practical and scientific interests of the industrial, governmental, and academic members of the Division. I believe COMP is unique in this regard, at least in the degree to which it has been successful. This may well derive from the inherently multidisciplinary approach many of the Division's members take to their professional activities. Given the ability of computational methods to impact on diverse areas of chemistry, I have also been pleased to see increasing numbers of co-sponsored symposia at national meetings and other interactions with longer-established divisions. As chairman, I would continue to make the pursuit of such efforts a high priority. In today's competitive economic climate, it is in all of our interests to develop close relationships both between industry and academia, and between computational chemists and experimentalists. Candidates’ Statements for COMP Division Chairman-Elect (Ballot on page 25) (Continued on page ) The Concilors represent the division at Council meetings of the Society. Term: 3 years. The runner-up in the Councilor race will become Alternate Councilor for a 3-year term. Randall L. Cain Randy Cain is a Senior New Product Development Specialist at CAS in Columbus, Ohio. In this role, he works extensively with members of the chemical industry to investigate and develop ideas for new computer-based chemical information products. Randy has worked in New Product Development for the past year and a half. Prior to that, he served in a variety of roles in CAS's Information Systems area, ranging from software development to management. His responsibilities included efforts related to chemical substance registration and commercial and government contracts. Randy has been with CAS for nearly 14 years. He holds a Bachelor's degree from Wartburg College in Waverly, Iowa, with majors in Mathematics and Computer Science. Philip D. Kutzenco Dr. Kutzenco received a BS with Honors in Chemistry from Stevens Institute of Technology. In 1979 he obtained his Ph.D. from Dartmouth in the field of Organic Chemistry. He is the Director of Scientific Services for Cytec Industries (formerly the Chemicals Group of American Cyanamid Company) Research & Development. The managers of Research Computer Systems, Technical Information Services and Analytical Services report to Dr. Kutzenco. His interests lie in the areas of Molecular Modeling, LIMS, and Computerized Chemical Information. Dr. Kutzenco presented an invited paper on computerization in research at the Third Chemical Congress of North America(joint with the ACS) in Toronto, Ontario in 1988. He was the keynote speaker at an International Symposium on Integrated Information and Office Automation Systems held in Rotterdam, Netherlands in 1989. He has also chaired sessions, as well as presented papers, at various conferences including the VAX Business User Forum in 1987 (sponsored by Digital News); the Scientific Computing and Automation Conference in 1988; and several Pittsburgh Conferences on Analytical Chemistry and Spectroscopy. Dr. Kutzenco has been quoted in a 1988 Chemical and Engineering News report on the Impact of Computers on Chemistry, a 1989 Chemical Week Special Computer Section, and a 1992 article on R&D equipment in Chemical Business (where he discussed the automation of analytical instrumentation). A member of the American Chemical Society since 1976, Dr. Kutzenco has held a series of posts in the 1200 member Western Connecticut section, including chairman of the Program Committee, the Nominations Committee and the Arrangements Committee. He was elected Chairman of that local section for 1986. He was elected Chairman of the Computers in Chemistry Division (COMP) for 1991, served as its Membership Committee chairman and was COMP’s Program Chairman in 1993. He is still active in COMP's Program Committee. At the request of the Executive Committee, he is currently revising and updating the COMP Division's Bylaws to reflect the changes that have occurred in the Division and in the ACS recommendations for bylaws. Dr. Kutzenco is an Associate Member of the “ACS Joint Board-Council Committee on CAS". Statement: I am proud to have been able to contribute, as a member of the Executive Committee, during the time COMP was transforming itself into a vibrant, dynamic Division in the ACS. As our explosive growth in programming continues, and our membership continues to increase, we will need to meet new challenges. These will include providing further value-added services to our members and working with the ACS national organization to ensure that COMP's needs and interests are integrated into changes the Council makes. My skills and experiences with COMP and in industry will let me serve the Division well as one of its representatives on the ACS Council. I plan to continue to work closely with the Executive Board to maximize my value to the Division as a Councilor, if elected. George W. A. Milne George W. A. Milne is a Research Chemist in the National Cancer Institute, one of the National Institutes of Health in Bethesda, MD. He obtained his B. Sc.(1957), M. Sc. (1958), and Ph. D. (1960) from the University of Manchester in England and spent two postdoctoral years at the University of Wisconsin before joining NIH in 1962. His research interests have included organic and natural products chemistry and analytical chemistry, and he spent over ten years working on the application of mass spectrometry to the identification of organic compounds. This work led to the development in 1972 of the NIH/EPA Mass Spectral Database, which was the first computer-searchable mass spectral library, and also one of the first publicly available substructurally searchable databases. Since the mid-seventies, Dr. Milne has worked increasingly in the application of computers in chemistry and currently heads a group which is using molecular modeling in the design of drugs for the treatment of cancer and AIDS. He has published over 150 papers and two books and since 1989 has been Editor-in-Chief of the American Chemical Society's Journal of Chemical Information and Computer Sciences. He is a past Chair (1990) and Program Chairman (1991) of the COMP division and has served one term (1992-present) as Councilor to the COMP Division. Candidates’ Statements for COMP Division Councilor (Ballot on page 25) Babel readable file formats   Alchemy AMBER PREP Ball and Stick Biosym .CAR Boogie Cacao Cartesian Cambridge CADPAC CHARMm Chem3D Cartesian 1 Chem3D Cartesian 2 CSD CSSR CSD FDAT CSD GSTAT Free Form Fractional GAMESS Output Gaussian Z-Matrix Gaussian Output Hyperchem HIN Mac Molecule Macromodel Micro World MM2 Input MM2 Ouput MM3 MMADS MDL MOLfile MOLIN Mopac Cartesian Mopac Internal Mopac Output PDB ShelX Sybyl Mol Sybyl Mol2 XYZ