Report on the 2000 Gordon Research Conference on Computational Chemistry

Donald B. Boyd
Department of Chemistry
Indiana University-Purdue University at Indianapolis (IUPUI)
Indianapolis, IN, USA


The eighth biennial Gordon Conference on computational chemistry brought together 140 researchers at Queen's College, Oxford, England, July 2-7, 2000. Dr. Terry R. Stouch, Chair, and Dr. Bernard R. Brooks, Vice-Chair, provided an excellent forum for exchanging information on the latest developments in the field. Dr. William C. Swope (IBM) was elected Vice-Chair for 2002.


Starting in 1986 with the first Gordon Conference on computational chemistry (GRC-CC), these meetings have always been held in one of the traditional Gordon Conference sites, e.g., the villages of Plymouth, New Hampton, and Tilton in the State of New Hampshire. This year, however, the GRC-CC was held at a new but old venue: Queen's College, Oxford, England. Queen's College, part of the Oxford University, dates from 1340, and its present buildings date from the 18th century.

The Chair of this year's conference, Dr. Terry R. Stouch (Principal Scientist in the Computer-Assisted Drug Design Department at Bristol-Myers Squibb Pharmaceutical Research Institute, Princeton, New Jersey), achieved a good balance between papers on quantum chemical calculations and papers on molecular simulations. The sessions focused on the following areas:

We will not discuss the individual talks or posters because Gordon Conference rules preclude such disclosures (all discussions are regarded as uncitable private communications). However, we can report on some of the non-technical aspects of the meeting.

Compared to the program on the GRC website, a couple of last minute substitutions were made because two scheduled speakers unable to attend: Dr. Dragos Horvath (CEREP) spoke in place of Dennis Underwood, and Prof. William Jorgensen (Yale) in place of Julia Goodfellow. Dr. Horvath spoke on molecular similarity of 3D pharmacophores, and Dr. Jorgensen spoke on water models and COX-2 inhibitors. Following the standard GRC format, the talks were in the mornings and evenings with the afternoons free. The conference started on Sunday afternoon, July 2, and ran through Thursday evening, July 6. In addition to the 25 full lectures, the discussion leader of each session was given the opportunity to give a brief talk setting the stage and putting the topics into perspective.

The posters were organized by the Vice-Chair, Dr. Bernard R. Brooks (Chief, Computational Biophysics Section, National Institutes of Health, Bethesda, Maryland). Deviating from the highly popular arrangement at past conferences of having two evening poster sessions, the poster papers at Oxford were scheduled in the late afternoons each day of the week. The location for the posters was also unique: outside under the stone arcade in the front courtyard of the college. Dr. Brooks also introduced the idea of selecting the most interesting posters for short talks. Chosen by Dr. Brooks with the help of Executive Committee members were Dr. Leticia M. Toledo (Kinetix Pharmaceuticals), Dr. Ian R. Gould (Imperial College, London), Prof. Amedeo Caflisch (University of Zurich and a member of the Editorial Board of the Journal of Molecular Graphics and Modelling), and Prof. Carlos L. Simmerling (State University of New York, Stony Brook).

On Sunday evening, a special tribute was paid to Dr. Michael C. Zerner (1940-2000). At the 1998 GRC-CC, Mike, who was Distinguished Professor of Chemistry at the University of Florida, was elected to be Co-Vice-Chair at this year's conference. However, Mike succumbed to cancer prior to the conference, and so Dr. Brooks had to assume the entire responsibility. Dr. John McKelvey, a consultant now living in Indianapolis and a long-time friend and collaborator of Mike, gave the tribute. Among Mike's many contributions, Mike wrote over 220 articles and 20 book chapters, and edited 23 volumes. For further details, see the obituary in News and Views of Journal of Molecular Graphics and Modelling, 18, (1) 82 (2000). That obituary includes a remembrance by Dr. Martin Gouterman, Mike's thesis advisor at Harvard.

Speaking at the Nobel Symposium on the night of July 4, Prof. John Pople gave a long reprise of his standard talk. Prof. Walter Kohn (Department of Physics, University of California, Santa Barbara) with good humor noted the relatively recent embrace of density functional theory by chemists and commented that this was the first conference he had attended since becoming a chemist!

Two ad hoc events were held during the week. One of the traditions when the GRC-CC met in New Hampshire was for some of the aquatically oriented participants to go to a water slide park and compete in making large splashes. These outings were organized by Dr. Jeff Madura, past Chair. However, since Dr. Madura was unable to attend this year, Dr. Boyd was called upon by Dr. Stouch to arrange a punting outing on the River Cherwell near Queen's College. Having punted twice before on the River Cam, Dr. Boyd was relatively experienced in this British academic pastime. It can be reported that all those who went punting returned in relatively dry condition, although Prof. Peter A. Kollman made an unexpected splash in British water.

The other ad hoc event was an afternoon discussion of a project entitled Critical Assessment of Techniques for Free Energy Evaluation. This large-scale community-wide effort, which is co-organized by Dr. Adrian E. Roitberg, aims to evaluate force fields in terms of their ability to correctly predict binding energies and docking orientations of ligands to receptors.

Dr. Stouch was particularly adroit at raising funds to conduct the conference. Funds that he did not spend on the speakers and other arrangements in 2000 are being put into an interest-bearing fund for future GRC-CCs. Dr. Stouch arranged with Dr. Carlyle Storm, Director of the GRC office in Rhode Island, that the fund would be managed by the GRC office in perpetuity for future GRC-CCs. This fund is intended to provide additional support to help supplement what future Chairs raise to organize their conferences. Dr. Stouch proposed naming the fund in honor of Mike Zerner. Individual (tax deductible) contributions are welcome. The computational chemistry community is indebted to Dr. Stouch for his foresight and hard work in making these arrangements.

One of the essential hallmarks of the GRC-CC is that the job of Chair alternates between someone from industry and someone from academia or a government lab. This alternation insures the cross fertilization of ideas from both practical and theoretical points of view. At each conference, which meets in even numbered years, the participants democratically elect by secret ballot a new Vice-Chair, who in four years moves up to the job of Chair. Per the schedule, 2000 was the year to elect someone from industry.

One of the criteria for being nominated a conference chair is having prior experience in the GRC-CCs. The Executive Steering Committee of the conference, which consists of past and present Chairs, included Dr. Donald B. Boyd, Dr. John McKelvey, Prof. Peter A. Kollman, Dr. Tom Halgren, Dr. Terry Stouch, and Dr. Bernard Brooks. The Executive Steering Committee met to formulate a slate of candidates to run in the election for who will be chair in 2004. Nominated were Drs. Christopher Bayly (Merck Frosst Canada), Ingrid V. Pettersson (Novo Nordisk, Denmark), Daniel L. Severance (Acadia Pharmaceuticals, San Diego), and William C. Swope (IBM Almaden Research, San Jose, California). There were no nominations from the floor. In a close election, Dr. Swope was elected to become Vice-Chair in 2002 and Chair in 2004. Dr. Swope first attended a GRC-CC in 1988 and has attended each conference from 1996 on. He promises to bring more materials science and experimental content to the conference in 2004. Dr. Brooks will be Chair in 2002. Coincidentally, both Drs. Swope and Brooks did their Ph.D. research with Prof. H. Fritz Schaefer when he was at the University of California, Berkeley.

A criteria the GRC office uses to identify vigorous conference series is that there be a reasonable turnover in participants each time the conference meets. This criterion measures how many new participants and fresh ideas are brought into the scientific milieu. The GRC-CC is regarded as one of the healthiest conferences. Only about 15 participants at this 2000 conference had attended the first conference in 1986.

Another criteria of success is attendance. Many computational chemists consider the GRC-CCs the best forum for learning and stimulating new ideas. Consequently the conferences are highly oversubscribed. As is typical of past GRC-CCs, about 230 applied for the 140 available openings. The rules of the GRC office limit attendance to 140 in order to maximize interaction among the participants.

Congratulations to Dr. Stouch for brilliantly organizing one of the best conferences and for conceiving and creating a fund to sustain the conference into the future.

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