Subject: Public Annoucement: ACS COMP Division "Emerging Technologies" Competitor List (Sponsored by Schrodinger)

From: "Curt M. Breneman" <brenec!at!rpi.edu>
Date: Tue, 24 Jun 2003 19:42:31 -0400

Dear Folks,

The ACS Division of Computers in Chemistry is proud to announce the list
of seven competitors for the Fall 2003 "Emerging Technologies in
Computational Chemstry" (Co-sponsored by Schrodinger, Inc) to be held at
the New York ACS Meeting.  We thank everyone who entered the
competition, and make note of the difficulty with which the following
presentations were selected from a large pool of highly-qualified
entries.  The talks selected by a panel of experts are listed below (in
no particular rank order):

COMP 98 [669375]:  Mining molecular dynamics data for molecular
properties
Ralph A. Wheeler, Department of Chemistry & Biochemistry, University of
Oklahoma, 620 Parrington Oval, Norman, OK 73019

COMP 99 [661122]:  A Super-linear Minimization Scheme for the Nudged
Elastic
Band Method
Jhih-Wei Chu1, Bernhardt Trout1, and Bernard R. Brooks2. (1) Department
of
Chemical Engineering, Massachusetts Institute of Technology,
Cambridge, MA 02139, (2) Laboratory of Biophysical Chemistry, National
Heart,
Lung and Blood Institute, National Institutes of Health

COMP 100 [645648]:  Peptide to non-peptide: A real breakthrough in
virtual screening
Jeremy G. Vinter, Timothy J. Cheeseright, and Mark D. Mackey, Cresset
BioMolecular Discovery, Spirella Building, Bridge Rd, SG 6 4ET,
Letchworth, United Kingdom

COMP 101 [664769]:  Implementation and Development of the
Self-Consistent
Charge Density Functional Tight-Binding Method
Maciej Gutowski, Fundamental Science Division, Pacific Northwest
National
Laboratory, 902 Battelle Blvd., P.O. Box 999, MS K1-96, Richland, WA
99352,

COMP 102 [664273]:  Prediction and classification of protein binding
sites
Matthias Keil1, Thomas Exner2, and J|rgen Brickman2. (1) Discovery
Informatics,
Tripos, Inc, 1699 South Hanley Road, St. Louis, MO 63144,
(2) Department of Physical Chemistry, Darmstadt University of Technology

COMP 103 [659400]:  QSAR-based database mining: A success story of the
discovery and experimental validation of novel anticonvulsant compounds
Min Shen1, Cecile Beguin2, Alexander Golbraikh1, Harold Kohn2, and
Alexander
Tropsha1. (1) Laboratory for Molecular Modeling, School of
Pharmacy, University of North Carolina, CB # 7360, Beard Hall, School of

Pharmacy, Chapel Hill, NC 27599-7360, (2) Department of Medicinal
Chemistry and Natural
Products, School of Pharmacy, University of North Carolina at Chapel
Hill

COMP 104 [643901]:  Stochastic proximity embedding   methods and
applications
Huafeng Xu, and Dimitris K. Agrafiotis, Research Informatics,
3-Dimensional
Pharmaceuticals, Inc, 8 Clarke Drive, Cranbury, NJ 08512

We hope to see you there in New York City in September!

Curt Breneman
RPI Chemistry
COMP Treasurer
Organizer, Emerging Technologies Symposium