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2002 Symposium on
Emerging Computational Technologies
August 2002, Boston

The symposium was organized by Prof. Donald B. Boyd (Indiana University - Purdue University at Indianapolis) under the auspices of the ACS COMP Division to stimulate, reward, and publicize significant methodological advances in computational chemistry.

Interest in the symposium was especially high, with a record number of applications being received and a record number of attendees (140) coming to hear the talks and ask questions of the speakers. This year the winning speaker was Mr. Nitin Rathore, a graduate student at the University of Wisconsin. He received a check for $1000 sponsored by Schrodinger, Inc

Speakers and members of the Panel of Experts were awarded a complimentary one-year subscription to the COMP Division's Journal of Molecular Graphics and Modelling. The subscriptions were sponsored by Elsevier Science, and the presentation was made by Prof. Andy Holder (University of Missouri, Kansas City), editor of the journal.

The six contestants were selected in March based on long abstracts that were submitted by applicants:

Prof. Vitaly A. Rassolov
University of South Carolina
Geminals-based model chemistry.

Prof. GaunHua Chen
University of Hong Kong
Linear-scaling quantum chemistry method for ground and excited states: Localized-density-matrix method.

Mr. Nitin Rathore and and Prof. Juan J. de Pablo
Department of Chemical Engineering, University of Wisconsin-Madison
Monte Carlo simulation of proteins through a random walk in energy space.

Ms. Chia-En Chang and Michael K. Gilson
University of Maryland
Direct calculation of molecular free energies.

Dr. Tudor I. Oprea, M. Baroni, I. Zamora, and G. Cruciani
University of New Mexico School of Medicine
High throughput prediction of passive ADME properties from fragments.

Dr. Christophe Cleva, Daniel Domine, Cedric Merlot, Jean Bunn, Eric Sebille, Wolfgang Sauer and Dennis J. Church
Serono Pharmaceutical Research Institute
Privileged substructure searching for focused set design.



(Standing, from left): GaunHua Chen, Tudor I. Oprea, Vitaly A. Rassolov, and Donald B. Boyd (Organizer).
(Seated, from left): Chia-En Chang, Nitin Rathore (winner), Christophe Cleva.

The talks were scored by the Panel of Experts:

Prof. Curt Breneman (Rensselaer Polytechnic Institute), Treasurer of COMP.

Prof. Jeffrey D. Evanseck (Duquesne University), Secretary of COMP.

Prof. Amiram Goldblum (Hebrew University of Jerusalem), winner of the 2000 Emerging Technologies Symposium prize.

Dr. Peter S. Shenkin (Vice President, Software Development, Schrödinger, Inc.)

Prof. Alexander Tropsha (University of North Carolina), Alternate ACS Councilor for COMP.

Prof. Ralph A. Wheeler (University of Oklahoma), Program Chair of COMP.



(Standing, from left): Donald B. Boyd (Organizer), Alexander Tropsha, Amiram Goldblum, and Thomas Halgren (representing Schrodinger, Inc., and standing in for Dr. Shenkin who had to leave before the photo session)
(Seated, from left): Ralph A. Wheeler, Curt Breneman, Jeffrey D. Evanseck.

Mrs. Joanne Boyd is acknowledged for the photographs.




The views and opinions expressed in this page are strictly those of the Division of Computers in Chemistry. The contents of this page have not been reviewed or approved by the American Chemical Society. Please address all comments and other feedback to the the COMP Division.

This page was last modified 06:30:54, July 1, 2011