Report on the 2006 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 eleventh biennial Gordon Conference on Computational Chemistry brought together 141 scientists at Les Diablerets, Switzerland, October 8-13, 2006. Prof. Wilfred F. van Gunsteren (ETH, Zurich, Switzerland), Chair, organized a conference covering both molecular simulations and quantum chemistry. Dr. Jed W. Pitera (IBM) was Vice-Chair. Prof. Walter Thiel (Max-Planck-Institut fur Kohlenforschung, Mulheim, Germany) was elected to become the next academic Chair.

Report

A more awe-inspiring backdrop to the 11th biennial Gordon Research Conference on Computational Chemistry (GRC-CC) is hard to imagine. Les Diablerets, Switzerland, is a little ski village nestled in an alpine valley between Lac Leman (Lake Geneva) and Zermatt. The valley is easily reachable by train through Lausanne in the French part of Switzerland. Prof. Wilfred F. van Gunsteren (ETH, Zurich), chairman of the conference this time, brought together a selection of speakers as impressive as the mountains towering over Les Diablerets.

At 3200 m. (9750 ft.), the glacier-capped peaks of the mastiff ("The Little Devils") overlook the Maison de Congres, the comfortable venue for the lectures. As is the custom at Gordon Research Conferences, the lectures were confined to the mornings and evenings. The poster sessions were in the late afternoon and again after the last lecture each evening at 9:30 pm. The Chairman wisely left the afternoons free, so that participants could stay fit hiking the alpine trails. Sunshine and mild temperatures could not have been better.

The program designed by Prof. van Gunsteren covered not only areas traditionally covered by the GRC-CCs such as force field development, quantum methods, and molecular simulations, but also reaction modeling, protein folding, virtual screening, solvation, electrostatics, coarse-grain modeling, free energy calculations, and quantum dynamics. The poster sessions were robust and featured nearly 100 posters.

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. Compared to the final program on the GRC website, the only change was that Prof. Andrew Torda (University of Hamburg, Germany) spoke in place of Dr. Mark Tuckerman (New York University), who could not attend. A number of the session chairs and speakers were past or present students and colleagues of Prof. van Gunsteren. The excellent program and energetic discussions kept attendance uniformly high throughout the week.

There were 141 registered participants. They represented 20 countries. The largest representation (39%) came from the USA; followed by Germany (14%) and Switzerland (13%). Altogether, 55% of the participants were from Europe. About 9% of the participants were from large companies and most of these were companies in the pharmaceutical discovery business. Including consultants and researchers from small companies, nonacademic participants comprised 23% of the attendees. Eight of the session chairs or speakers were from industry. A worthy goal of future conferences is to bring the level of industrial participation back up to the 40% level that characterized the early GRC-CCs. This goal will be especially important for 2008 because in that year the next chair from industry will be elected. In the United States, the majority of computational chemists are employed in the pharmaceutical industry.

One of the fundamental 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.

As usual, the organizational business of the conference required time on several days. The Executive Committee (consisting of the past chairs in attendance plus the Chair and Vice-Chair) met on Monday afternoon. Present were Dr. Donald Boyd, Prof. Jeff Madura, Dr. Terry Stouch, Dr. Bernie Brooks, Dr. Bill Swope, Dr. van Gunsteren, and Dr. Jed Pitera. The Executive Committee's job is to select a slate of candidates who could run in the election for the participants to choose the Chair for 2010. In the academic/industrial alternation, 2006 was a year to choose candidates from academia. The candidates slated were Prof. Walter Thiel (Max-Planck-Institut fur Kohlenforschung, Mulheim an der Ruhr, Germany) and Prof. Jay Ponder (Washington University, St. Louis, USA).

Following custom, at the session where the nominees were announced by the Chair, all conferees were given the opportunity to propose additional names of willing, qualified candidates. There were no nominations from the floor. Also following custom, the candidates were given the opportunity to give short campaign speeches prior to the election. Prof. Thiel is well known for his contributions to the field of semi-empirical MO theory. Prof. Ponder is recognized for his research in molecular simulations and for his force field program TINKER. In the subsequent election, Prof. Thiel won by a narrow margin. In fact, close elections have characterized all GRC-CCs. The close vote is a testament to the Executive Committee's careful work to nominate candidates of equally high qualifications. Prof. Thiel will serve as Vice-chair under the 2008 Chair, Dr. Jed Pitera (IBM), and as Chair in 2010. Prof. Thiel promised to bring the conference back to Les Diablerets in four years.

One of the criteria the GRC uses to judge the vitality of a research area is by the number of new people who attend each time a conference meets. The GRC-CC is very healthy. About 80% of the participants this year had never attended a GRC-CC before. Their enthusiasm for the conference showed on the morning of the election when there was essentially unanimous acclaim to meet again in two years.

Dr. Jed Pitera intends for the 2008 conference to be held in one of the New England states during a week other than the week of July 4.


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