Report on the 2002 Gordon Research Conference on Computational Chemistry

Donald B. Boyd
Gordon Research Conference Councilor, representing the Gordon Research Conferences on Computational Chemistry
Department of Chemistry
Indiana University-Purdue University at Indianapolis (IUPUI)
Indianapolis, IN 46202, USA

Synopsis

The ninth biennial Gordon Conference on computational chemistry brought together 124 scientists at Colby-Sawyer College, New London, New Hampshire, June 30-July 5, 2002. Dr. Bernard R. Brooks, Chair, organized a conference emphasizing molecular dynamics of biomolecules. Dr. William C. Swope was Vice-Chair. Prof. Wilfred F. van Gunsteren (ETH, Zurich, Switzerland) was elected to serve as Vice-Chair for 2004.

Report

The 2002 Gordon Conference on Computational Chemistry (GRC-CC) was held June 30-July 5 at Colby-Sawyer College, New London, New Hampshire. This is the same site where the conference first meet in 1986. In 1986 we were assigned the small (but air-conditioned) lecture room and the cramped poster area. This year, thanks perhaps to the long-running success of our conferences, we were assigned in the large auditorium and had spacious quarters for the poster sessions.

Dr. Bernard R. Brooks (Chief, Computational Biophysics Section, National Institutes of Health, Bethesda, Maryland), who was an invited speaker in 1986, was Chair in 2002. He organized an excellent conference with an emphasis on molecular simulations of large biomolecular systems, although other topics of computational chemistry were also covered.

This report will not discuss the science presented at the conference because Gordon Conference rules preclude such disclosures (all discussions are regarded as uncitable private communications). However, we can report on some of the other aspects of the meeting.

The conference started with the first session on Sunday evening and ran through Thursday evening. The program is available on the GRC website. Because one invited speaker, Dr. Gennady Verkhivker (Agouron Pharmaceuticals/Pfizer), was unable to attend, the session chair and the two remaining speakers for that session were given more time for their presentations. All the sessions were organized by Dr. Brooks, except the Michael Zerner session, which was organized by Dr. John McKelvey, Mike's long-time friend and collaborator. Besides the two sessions summarized below, the talks were arranged in the following sessions:

The Monday morning session was held in remembrance of the late Prof. Michael Zerner. Naturally, the subject was the prediction of electronic spectra, focusing mostly on semiempirical methods, but also including a snapshot of the latest ab initio methods for computing electronic spectra. Mike was an invited speaker at the second GRC-CC in 1988 and participated in the 1990, 1996, and 1998 conferences. In 1998, he was elected to serve as co-chair in 2002, but he was unable to fulfill this ambition.

The Tuesday morning session was held in remembrance of Peter Kollman, who succumbed last year after a brief fight with cancer. The session covered topics dear to Peter such as the AMBER force field, molecular dynamics, and free energy calculations. Peter was an invited speaker at the first GRC-CC in 1986 and served as co-chair in 1988. He attended every GRC-CC except the one in 1998. He was very fond of the GRC-CCs. He used to say that of all the meetings he attended each year, he got the most new ideas at the GRC-CCs.

The posters were organized by the Vice-Chair, Dr. William C. Swope (IBM-Almaden Research). Poster sessions were held each afternoon prior to dinner. Dr. Brooks, with the advice of Executive Committee members, selected particularly noteworthy posters to be presented as short talks on Thursday evening. These honored speakers were Dr. Annick Dejaegere (Strasbourg, France), Dr. Ghrislain Deslongchamps (Fredericton, Canada), Dr. Michael Fieg (Scripps, California), Dr. Michael Shirts (Stanford, California), and Mr. Jhih-Wei Chu (MIT, Massachusetts).

As has become a custom, an ad hoc discussion on force field development was held on one of the nominally free afternoons. The discussions this year were highly reminiscence of the discussions in 1986, i.e., developers and users are interested in more accurate force fields, validation data sets, and polarization.

One of the criteria the Gordon Conference office uses to identify a 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 14 participants at the 2002 conference also attended the first conference in 1986. Prior conferences have been highly oversubscribed, and the maximum of about 140 scientists participated. This year attendance totaled only 124. The participants were enthusiastic, and the talks and discussions were stimulating and of the usual high quality.

One of the essential hallmarks of the GRC-CC is that the job of Chair alternates between someone from industry and someone from nonprofit institution (academia or government). This alternation insures the cross fertilization of ideas from 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.

The Executive Committee (consisting of the past chairs in attendance plus the Chair and Vice-Chair) met to deliberate on a slate of candidates to run in the election of the chair for 2006. The Executive Committee was comprised of Dr. Donald Boyd, Prof. Kenny Lipkowitz, Dr. John McKelvey, Prof. Jeff Madura, Dr. Bernie Brooks, and Dr. Bill Swope. Per the schedule, 2002 was a year to elect someone from a nonprofit institution. The Executive Committee nominated Prof. Curt Breneman (Rensselaer Polytechnic Institute, New York), Prof. Richard Friesner (Columbia U., New York), and Prof. Wilfred van Gunsteren (Eidgenossische Technische Hochschule, Zurich, Switzerland). There was one nomination from the floor: Prof. Carol Post (Purdue U., Indiana) nominated Dr. David Case (Scripps, California). A close election necessitated a runoff, in which Dr. van Gunsteren was the clear winner. The third time must be a charm because Wilfred was also a candidate in the 1988 and 1998 elections. Having also attended in 1996 and 2000, this was Dr. van Gunsteren's fifth GRC-CC that he attended.

The exact site and date of the next computational chemistry GRC have not yet been set by the Gordon Conference office, but will most likely be in New Hampshire during the week of July 4, 2004.

Dr. Terry Stouch, Chair of 2000 GRC-CC, made a lasting contribution by conceiving and establishing a fund to support future GRC-CCs. Leftover funds that he raised for his conference were used to establish a fund to underwrite the travel costs of selected speakers at future conferences. Although Dr. Stouch originally proposed naming the fund in honor of Mike Zerner, he proposed to the Executive Committee that the fund should be renamed the Zerner-Kollman fund in honor of these two well-known computational chemists. The suggestion was to have a Mike Zerner lecture and a Peter Kollman lecture in future years. Per the arrangements that Dr. Stouch made with Dr. Carlyle Storm, Director of the GRC office, the fund is managed by the Gordon Conference office at the University of Rhode Island. This fund has grown thanks to moneys charitably contributed by individuals and corporations and thanks to interest that the fund earned in the last 2 years. In addition, the fund has been infused with some leftover funds raised by Dr. Swope for the 2002 conference.

Overall, 2002 was an exciting and excellent conference. The talks were stimulating, the accommodations were new and comfortable, the cuisine superb, and the weather ... well, it was a rare New England heat wave. Congratulations to Dr. Brooks for bringing together a great conference.


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