Report on the 2004 Gordon Research Conference on Computational Chemistry

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

Synopsis

The tenth biennial Gordon Conference on Computational Chemistry brought together 126 scientists at Holderness School, Plymouth, New Hampshire, July 4-9, 2004. Dr. William C. Swope, Chair, organized a conference emphasizing computational chemistry related to materials science and experiment. Prof. Wilfred F. van Gunsteren (ETH, Zurich, Switzerland) was Vice-Chair. Dr. Jed W. Pitera (IBM) was elected to become the next industrial Chair.

Report

Fulfilling his campaign promise at the 2000 conference, Dr. William C. Swope (IBM-Almaden Research) designed the 2004 conference to emphasize computational chemistry applied to materials science and certain experiments of potential interest to computational chemists.

The 2004 Gordon Conference on Computational Chemistry (GRC-CC) was held at Holderness School for the first time. The site had been Dr. Swope's first choice when the report was turned in to the GRC office after the 2002 conference. The site proved to be a very comfortable place to spend the week. The site is relatively close to scenic Lake Winnipesaukee in New Hampshire. The relaxed atmosphere contributed to the exchange of scientific ideas.

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. The talks were arranged in the following sessions:

The Michael Zerner Memorial Lecture was given by Prof. Jiali Gao (University of Minnesota). The Peter Kollman Memorial Lecture was given by Dr. Jed Pitera (IBM-Almaden).

The posters were organized by the Vice-Chair, Prof. van Gunsteren. Poster sessions were held in the late afternoons prior to dinner.

An ad hoc discussion, masterfully led by Prof. van Gunsteren, was held on one of the nominally free afternoons. The discussions this year aired views on QM/MM simulations, polarization, testing of force fields, and statistical mechanical sampling.

Of the 126 participants, 16% traveled from outside the U.S. to attend, but another 15% or so were foreign scientists temporarily studying in the U.S. Most of the participants (80%) were from academic institutions, and 7% were from government labs. Only 13% of the participants this year were from industry, a record low, which probably reflects the fact that so many industrial computational chemists today work at pharmaceutical companies and have limited interest in materials science.

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.

Per the schedule, 2004 was the year to elect someone from industry. The Executive Committee of the conference, which consists of past and present Chairs in attendance, included Dr. Bill Swope, Prof. Wilfred van Gunstren, Dr. Donald Boyd, Dr. Terry Stouch, and Dr. Bernie Brooks, met to consider a slate of candidates to serve as next Vice Chair. The Executive Committee nominated Dr. David Spellmeyer (IBM) and Dr. Jed Pitera (IBM). There were no nominations from the floor. In his campaign speech, Dr. Spellmeyer noted that he obtained his PhD with Bill Jorgensen and then worked for a number of companies including DuPont, Chiron, CombiChem, Signature, and IBM. He had attended one prior GRC-CC and several GRCs on other topics. Dr. Pitera, in his campaign speech, remarked about the fact that the GRC-CC was one of the few meetings that brings together researchers who do quantum chemistry and researchers who do molecular simulations. He obtained his PhD with Peter Kollman and then did postdoctoral research with Wilfred van Gunsteren before being hired by IBM-Almadin. Dr. Pitera had attended one prior GRC-CC. Dr. Pitera won the election and will serve as Vice-Chair in 2006 and as Chair in 2008.

The exact site and date of the 2006 computational chemistry GRC will be set by the Gordon Conference office, but will most likely be in Europe, which was voted acceptable by the conferees and was the preference of Prof. van Gunsteren. The GRC sites in Europe are considerably more expensive than those in New England. The conferees also discussed their preference for the week of the next conference. Whereas some conferees prefer the GRC-CC's traditional week of July 4, others prefer not to give up a national holiday in the United States for scientific work.

Congratulations to Dr. Swope for bringing together a stimulating conference.


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