What are the latest breakthroughs in computational chemistry? You are
invited to hear the talks at the Symposium on Emerging Technologies in
Computational Chemistry, to be held at the ACS National Meeting next
The symposium will be held on Tuesday afternoon, August 20, 2002, in
Room 103 of the Hynes Convention Center, Boston, Mass.
The speakers will be competing for a $1000 prize sponsored by
Schrodinger Inc., www.schrodinger.com
The six topics and speakers are:
1. Geminals-based model chemistry.
Vitaly A Rassolov (University of South Carolina)
2. A linear-scaling quantum chemistry method for ground and excited
states: Localized-density-matrix method.
GaunHua Chen (Hong Kong)
3. Monte Carlo simulation of proteins through a random walk in energy
Nitin Rathore and J. J. de Pablo (University of Wisconsin-Madison)
4. Direct calculation of molecular free energies.
Chia-en Chang and M. K. Gilson (University of Maryland)
5. High throughput prediction of passive ADME properties from fragments.
Tudor I. Oprea (AstraZeneca and the University of New Mexico),
M. Baroni, I. Zamora, and G. Cruciani
6. Priviledged substructure searching for focused set design.
Christophe Cleva (Serono Pharmaceutical Research Institute,
Switzerland), D. Domine, C. Merlot, J. Bunn, E. Sebille, W. Sauer,
and D. Church
Hope to see you in Boston.
Donald B. Boyd, Ph.D.
Organizer, ACS Annual Symposium on Emerging Computational Technologies
Department of Chemistry
Indiana University-Purdue University at Indianapolis
Indianapolis, Indiana 46202-3274, U.S.A.
E-mail boyd -8 at 8- chem.iupui.edu