Symposium on
Emerging Computational Technologies
August 2003, New York City

The Computers in Chemistry Division (COMP) of the ACS held the fourth annual Symposium on Emerging Technologies in Computational Chemistry at the American Chemical Society National Meeting, New York City, September 7-11, 2003. The objective of the symposium is to stimulate, reward, and publicize methodological advances in computational chemistry.

The talks were evaluated by a Panel of Experts based on the impact the research will have on the future of computational chemistry and allied sciences. The symposium is ideal for presenting your latest and best research on new techniques and software development.

Schrödinger, Inc., again sponsored a $1000 prize for the best talk at the symposium.

The winner was Mark D. Mackey, for his paper "Peptide to non-peptide: A real breakthrough in virtual screening", by Jeremy G. Vinter, Timothy J. Cheeseright, and Mark D. Mackey, from the Cresset BioMolecular Discovery, Spirella Building, Bridge Rd, SG 6 4ET, Letchworth, United Kingdom.

The other competitors were:

Ralph A. Wheeler
University of Oklahoma
Mining molecular dynamics data for molecular properties

Jhih-Wei Chu1, Bernhardt Trout1, and Bernard R. Brooks2
(1) Massachusetts Institute of Technology
(2) National Heart, Lung and Blood Institute, National Institutes of Health
A Super-linear Minimization Scheme for the Nudged Elastic Band Method

Maciej Gutowski
Pacific Northwest National Laboratory
Implementation and Development of the Self-Consistent Charge Density Functional Tight-Binding Method

Matthias Keil1, Thomas Exner2, and Jürgen Brickman2
(1) Tripos, In
(2) Darmstadt University of Technolo
Prediction and classification of protein binding sites

Min Shen, Cecile Beguin, Alexander Golbraikh, Harold Kohn, and Alexander Tropsha
University of North Carolina at Chapel Hill
QSAR-based database mining: A success story of the discovery and experimental validation of novel anticonvulsant compounds

Huafeng Xu, and Dimitris K. Agrafiotis
3-Dimensional Pharmaceuticals
Stochastic proximity embedding &Mac246; methods and applications

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