Symposium on
Emerging Computational Technologies
August 2005, Washington D.C.

The presentations at the 5th Symposium on Emerging Technologies, held in Washigton DC were:

Alan Aspuru-Guzik, Anthony D. Dutoi, Martin Head-Gordon
Quantum computation for quantum chemistry

Jorge H. Rodriguez
Accurate computation and interpretation of spin-dependent properties in metalloproteins and bioinorganic complexes

Chang-Guo Zhan
First-principles electronic structure approach for molecular structures, properties, and reactivity in solution: Towards chemical accuracy

Anthony Nicholls, J. Andrew Grant, James Haigh
Complete coverage of the shape space of drug-like molecules

Sukjoon Yoon, Andrew Smellie, David S. Hartsough, Anton Filikov
Surrogate docking: Structure-based virtual screening at high throughput speed

Wei Yang, Martin Karplus
Multi-timescale events simulation: From tensioned dynamics to chemo-coupled dynamics

Hagai Meirovitch, Ronald P White, Srinath Cheluvaraja
New methods for calculating the absolute entropy and free energy from a Monte Carlo or molecular dynamics trajectory

The presentations were judged by a panel of experts comprised of:

Prof. Curt M. Breneman (Chair), Rensselaer Polytechnic Institute

Prof. Jeffrey D. Evanseck, Duquesne University

Prof. Amiram Goldblum, Hebrew University of Jerusalem

Prof. Jeffry Madura, Duquesne University

Dr. John McKelvey, McKelvey Computational Chemistry

Dr. Matt Repasky, Schrodinger, Inc.

Dr. Terry Stouch, Lexicon Pharmaceuticals

The winner was Chang-Guo Zhan, Ph.D.Associate Professor in the College of Pharmacy, University of Kentucky.(

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