Report on the 2008 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 twelfth biennial Gordon Research Conference on Computational Chemistry (GRC-CC) brought together 126 scientists at Mount Holyoke College in west-central Massachusetts. Dr. Jed W. Pitera (IBM Almaden Labs), Chair, organized a conference covering a broad range of timely topics. Prof. Walter Thiel (Max-Planck-Institut fur Kohlenforschung, Mulheim, Germany) was Vice-Chair. Dr. Julia Rice (IBM) was elected to become the next industrial Chair for 2012.

Report

The 12th biennial GRC on Computational Chemistry covered forefront research on molecular simulations, quantum methods, electrostatics, multiscale modeling, statistical sampling, computing spectroscopic observables, docking, and molecular design. The Chair, Dr. Jed Pitera (IBM Almaden Labs, San Jose, California), had invited excellent speakers and arranged the poster sessions featuring over 80 posters. The conferees appreciated the effective leadership that Dr. Pitera brought to arranging and running the conference. His hard work succeeded in having a good number of speakers and discussion leaders from industry. The conferees also liked the fact that he got the GRC office to schedule our meeting in the middle of the summer rather than coinciding with the 4th of July (Independence Day) holiday.

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 original program is available on the GRC website. The final revised program is on the website linked below. The primary changes had to do with the reordering of talks on Monday to accommodate the late arrival of one speaker. As usual, the talks were followed by robust, informative discussion.

There were 126 registered participants. They represented 17 countries. Researchers from companies and consultants comprised 17% of the attendees. Industrial participation at the GRC-CC hit a low of 13% in 2004 when the program focused on computational chemistry applications in materials science. For the overall betterment and enrichment of the field of computational chemistry, it remains a goal of future conferences to stimulate the interest of our colleagues working in industry so as to bring industrial participation back up to the 35-45% level that characterized the GRC-CCs from 1986 to 1996.

One of the requirements of the GRC-CC is that the job of Chair alternates between someone from industry and someone from nonprofit institutions (academic 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 small amounts of time spread over several days. The Executive Committee (consisting of the past chairs in attendance plus the Chair and Vice-Chair) met on Monday afternoon. Present were Prof. Donald Boyd, Prof. Jeff Madura, Dr. Terry Stouch, Dr. Bernie Brooks, Dr. Bill Swope, Dr. Jed Pitera, and Prof. Dr. Walter Thiel. The Executive Committee's job is to select a slate of candidates who could run in the election for the participants to choose to be the Chair in 2012. In the academic/industrial alternation, 2008 was a year to choose candidates from industry. The Executive Committee identified several potential candidates with excellent qualifications and in attendance at the conference, but some were unable or unwilling to run in the election. The candidates finally slated were Dr. Julia Rice (IBM Almaden Labs, California) and Dr. Terry Stouch (Editor-in-Chief, Journal of Computer-Aided Molecular Design, New Jersey). 2008 was the 5th time in the history of the GRC-CCs that a woman has been a candidate in the elections.

The Executive Committee also discussed the concern that if the GRC-CC meets in Europe every other time, it is possible, even likely, that the academic Chairs will always be European and the industrial Chairs will always be American. To ensure greater international opportunities, it was agreed that in 2010 the slated candidates for election will be American. Then in 2012, industrial scientists from Europe will be targeted to run in the election.

Following custom, at the session where the nominees were announced by the Chair, 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. In the subsequent election, Dr. Rice won. As Vice-Chair, she will assist the Chair, Prof. Dr. Walter Thiel, in 2010 and serve as Chair in 2012.

One of the criteria the GRC office uses to judge how active a research area is by the number of new people who choose to attend each time a conference meets. This conference attracts many new participants each time it is held. More than 80% of the participants this year had never attended a GRC-CC before.

South Hadley, Massachusetts is an upper-middle class Massachusetts village in the historic and scenic Connecticut River Valley. The homes are well cared for; the yards are nicely landscaped. Mount Holyoke College (MHC) is an old, expensive, liberal arts college for women. MHC is a member of the so-called Seven Sisters Colleges, an elite group of women's colleges in northeastern United States. For many of the GRC-CC participants, it was their first exposure to a women-only educational institution. A number of the conferees from overseas were surprised at the notion of having colleges for educating only women.


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