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.(http://www.mc.uky.edu/pharmacy/faculty/chang-guozhan.html)