Symposium on Emerging Technologies

2000 2001 2002 2003 2004 2005 2006 2007

First Symposium on Emerging Technologies, August 2000

The first ever Emerging Technology Symposium was held at the American Chemical Society National Meeting, Washington, DC, August 22, 2000. The symposium was organized under the auspices of the ACS Division of Computers in Chemistry by Prof. Donald B. Boyd (Indiana University - Purdue University at Indianapolis). The symposium's objective was to stimulate, reward, and publicize methodological advances in computational chemistry.

The winning speaker was Prof. Amiram Goldblum (Hebrew University of Jerusalem) for his work with his former student Meir Glick, who has moved on to become a postdoctorate fellow at Oxford, England. Their paper was entitled "A novel stochastic algorithm for structure predictions in proteins and for biomolecular interactions." Prof. Goldblum, was presented with a check for $1000, generously sponsored by Schrödinger, Inc.

The other six speakers were awarded a complimentary volume of "Reviews in Computational Chemistry" by Dr. Boyd, editor of the Wiley book series.

• Dr. Melissa L. Plount Price, who was completing her studies with Prof. William L. Jorgensen at Yale University.
• Mr. Matthew Randolph Lee, a student of Prof. Peter A. Kollman at the University of California, San Francisco.
• Prof. Randy J. Zauhar, University of the Sciences in Philadelphia, in collaboration with Prof. William J. Welsh.
• Mr. Shiang-Tai Lin, a student of Prof. Stanley I. Sandler at the University of Delaware.
• Dr. Thomas F. Hendrickson, Agouron Pharmaceuticals, a Pfizer company.
• Dr. Joao M. Aires-de-Sousa, New University of Lisbon, Portugal, in collaboration with Prof. Johann Gasteiger.

Speakers at the 2000 Emerging Technologies Symposium. Front row (from left): Joao M. Aires-de-Sousa, Shiang-Tai Lin, Matthew R. Lee, and Melissa L. Plount Price. Back row (from left): Thomas F. Hendrickson, Randy J. Zauhar, Amiram Goldblum, and Donald B. Boyd (organizer). [For photography, we acknowledge Ms. Elizabeth K. Wilson, Associate Editor, West Coast, Chemical and Engineering News.]

The contributed talks were evaluated based on the expected impact of the research on the future of computational chemistry. The talks were judged by a Panel of Experts consisting of:

• Prof. Curt Breneman, Rensselaer Polytechnic Institute and Treasurer of COMP
• Dr. George R. Famini, U.S. Army Aberdeen Proving Ground and a past Chair of COMP
• Dr. Charles H. Reynolds, R. W. Johnson Pharmaceutical Research Institute and a past Chair of COMP
• Dr. Peter S. Shenkin, Schrödinger, Inc.
• Dr. David C. Spellmeyer, DuPont Pharmaceuticals Research Laboratories and 2001 Chair of COMP
• Dr. Terry R. Stouch, Bristol-Myers Squibb Pharmaceutical Research Institute.

Panel of Experts at the 2000 Emerging Technologies Symposium. Front row (from left): Terry R. Stouch, Amiram Goldblum (winning speaker), Donald B. Boyd (organizer), and David C. Spellmeyer. Back row (from left): Charles H. Reynolds, George R. Famini, Curt Breneman, and Peter S. Shenkin.

Prof. Goldblum commented on the experience of winning the award, "The exposure at the ACS meeting, due to the prize, has already helped us in making many scientific contacts that are necessary for such a continuation. I would like to take this opportunity to thank the organizers of the Emerging Technologies Symposium and the COMP Division of the ACS for an extremely interesting meeting, in which I learned a lot and had the opportunity of interacting and exchanging ideas with so many excellent researchers, as well as listening to very interesting presentations."

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Second Annual Symposium on Emerging Computational Technologies

$1000 prize given at the Chicago ACS national meeting, August 2001

The second annual Symposium on Emerging Computational Technologies was held at the 222nd American Chemical Society National Meeting, Chicago, Illinois, August 28, 2001. This COMP symposium was held as part of the celebrations of the 125th anniversary of the American Chemical Society.

The symposium was sponsored by Schrodinger, Inc., which provided the $1000 prize to the winning speaker. The runner-up speakers were awarded a complimentary one-year subscription to the COMP Division's Journal of Molecular Graphics and Modelling.

The symposium was organized by Prof. Donald B. Boyd (Indiana University - Purdue University at Indianapolis). The objective of the symposium is to stimulate, reward, and publicize methodological advances in computational chemistry. The talks were judged by a Panel of Experts consisting of:

• Prof. Curt Breneman, Rensselaer Polytechnic Institute, and Treasurer of COMP.
• Dr. Wendy Cornell, Novartis Pharmaceuticals, and Assistant Program Chair of COMP.
• Dr. George R. Famini, U.S. Army Soldier & Biological Chemical Command, and a past Chair of COMP.
• Dr. John M. McKelvey, McKelvey Computational Chemistry.
• Dr. Peter S. Shenkin, Vice President, Software Development, Schrödinger, Inc.
• Dr. David C. Spellmeyer, Signature BioScience, and 2001 Chair of COMP.
  

From left): Prof. Donald B. Boyd (Organizer), Dr. Peter S. Shenkin, Dr. Wendy Cornell, Dr. John McKelvey, Dr. Christopher E. Keefer (winning speaker), Dr. David C. Spellmeyer, Dr. George R. Famini, Prof. Curt Breneman.

(From left): Prof. Andrew J. Holder (Editor, Journal of Molecular Graphics and Modelling), Prof. Ray Luo, Prof. Prof. Donald B. Boyd (Organizer), Prof. Bernhardt L. Trout, Dr. Peter S. Shenkin, Dr. John McKelvey, Dr. Wendy Cornell, Dr. Christopher E. Keefer (winner), Dr. George R. Famini, Prof. Curt Breneman, Dr. Jochen Autschbach, Dr. David C. Spellmeyer, Prof. Thanh N. Truong, and Mr. Cherif F. Matta.

For the photography, we gratefully acknowledge Ms. Elizabeth K. Wilson, Associate Editor, West Coast, Chemical and Engineering News. Her excellent cover story about the symposium is in the October 8, 2001, Chemical and Engineering News.

Prof. Donald B. Boyd (boyd@chem.iupui.edu)
Editor, Reviews in Computational Chemistry
Past Editor, Journal of Molecular Graphics and Modelling (1998-2001)
Department of Chemistry
Indiana University-Purdue University at Indianapolis (IUPUI)
Indianapolis, IN 46202-3274, U.S.A.

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2002 Symposium on Emerging Computational Technologies

Third annual symposium held in Boston on August 20, 2002

The symposium was organized by Prof. Donald B. Boyd (Indiana University - Purdue University at Indianapolis) under the auspices of the ACS COMP Division to stimulate, reward, and publicize significant methodological advances in computational chemistry.

Interest in the symposium was especially high, with a record number of applications being received and a record number of attendees (140) coming to hear the talks and ask questions of the speakers. This year the winning speaker was Mr. Nitin Rathore, a graduate student at the University of Wisconsin. He received a check for $1000 sponsored by Schrodinger, Inc

Speakers and members of the Panel of Experts were awarded a complimentary one-year subscription to the COMP Division's Journal of Molecular Graphics and Modelling. The subscriptions were sponsored by Elsevier Science, and the presentation was made by Prof. Andy Holder (University of Missouri, Kansas City), editor of the journal.

The six contestants were selected in March based on long abstracts that were submitted by applicants:

• Prof. Vitaly A. Rassolov (University of South Carolina), Geminals-based model chemistry.
• Prof. GaunHua Chen (University of Hong Kong), Linear-scaling quantum chemistry method for ground and excited states: Localized-density-matrix method.
• Mr. Nitin Rathore (Department of Chemical Engineering, University of Wisconsin-Madison) and Prof. Juan J. de Pablo, Monte Carlo simulation of proteins through a random walk in energy space.
  
• Ms. Chia-En Chang (University of Maryland) and Michael K. Gilson, Direct calculation of molecular free energies.
  
• Dr. Tudor I. Oprea (formerly at AstraZeneca, now at the University of New Mexico School of Medicine), M. Baroni, I. Zamora, and G. Cruciani, High throughput prediction of passive ADME properties from fragments.
• Dr. Christophe Cleva (Serono Pharmaceutical Research Institute, Geneva, Switzerland), Daniel Domine, Cedric Merlot, Jean Bunn, Eric Sebille, Wolfgang Sauer and Dennis J. Church, Privileged substructure searching for focused set design.

(Standing, from left): GaunHua Chen, Tudor I. Oprea, Vitaly A. Rassolov, and Donald B. Boyd (Organizer).
(Seated, from left): Chia-En Chang, Nitin Rathore (winner), Christophe Cleva.

The talks were scored by the Panel of Experts:

• Prof. Curt Breneman (Rensselaer Polytechnic Institute), Treasurer of COMP.
• Prof. Jeffrey D. Evanseck (Duquesne University), Secretary of COMP.
• Prof. Amiram Goldblum (Hebrew University of Jerusalem), winner of the 2000 Emerging Technologies Symposium prize.
• Dr. Peter S. Shenkin (Vice President, Software Development, Schrödinger, Inc.)
• Prof. Alexander Tropsha (University of North Carolina), Alternate ACS Councilor for COMP.
• Prof. Ralph A. Wheeler (University of Oklahoma), Program Chair of COMP.

(Standing, from left): Donald B. Boyd (Organizer), Alexander Tropsha, Amiram Goldblum, and Thomas Halgren (representing Schrodinger, Inc., and standing in for Dr. Shenkin who had to leave before the photo session)
(Seated, from left): Ralph A. Wheeler, Curt Breneman, Jeffrey D. Evanseck.

Mrs. Joanne Boyd is acknowledged for the photographs.

Fourth Symposium on Emerging Technologies, August 2003

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.

Schrodinger, 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:

• Mining molecular dynamics data for molecular properties, Ralph A. Wheeler (University of Oklahoma)
• A Super-linear Minimization Scheme for the Nudged Elastic Band Method, 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
• Implementation and Development of the Self-Consistent Charge Density Functional Tight-Binding Method Maciej Gutowski, Pacific Northwest National Laboratory
• Prediction and classification of protein binding sites, Matthias Keil1, Thomas Exner2, and Jürgen Brickman2. (1) Tripos, Inc (2) Darmstadt University of Technology
• QSAR-based database mining: A success story of the discovery and experimental validation of novel anticonvulsant compounds, Min Shen, Cecile Beguin, Alexander Golbraikh, Harold Kohn, and Alexander Tropsha. University of North Carolina at Chapel Hill
• Stochastic proximity embedding &Mac246; methods and applications, Huafeng Xu, and Dimitris K. Agrafiotis, 3-Dimensional Pharmaceuticals

Fifth Symposium on Emerging Technologies, August 2004

The winner of the PHL 2004 Emerging Technology Prize was Professor Leslie V. Woodcock, Department of Chemistry, University of Manchester Institute of Science and Technology, Faraday Building, Manchester, M60 1QD, United Kingdom. (http://www.umist.ac.uk/departments/chemistry/about/staff/woodcock.htm).

Sixth Symposium on Emerging Technologies, 31 August 2005

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

• Quantum computation for quantum chemistry, Alan Aspuru-Guzik, Anthony D. Dutoi, Martin Head-Gordon
• Accurate computation and interpretation of spin-dependent properties in metalloproteins and bioinorganic complexes, Jorge H. Rodriguez
• First-principles electronic structure approach for molecular structures, properties, and reactivity in solution: Towards chemical accuracy, Chang-Guo Zhan
• Complete coverage of the shape space of drug-like molecules, Anthony Nicholls, J. Andrew Grant, James Haigh
• Surrogate docking: Structure-based virtual screening at high throughput speed, Sukjoon Yoon, Andrew Smellie, David S. Hartsough, Anton Filikov
• Multi-timescale events simulation: From tensioned dynamics to chemo-coupled dynamics
  Wei Yang, Martin Karplus
• New methods for calculating the absolute entropy and free energy from a Monte Carlo or molecular dynamics trajectory
  Hagai Meirovitch, Ronald P White, Srinath Cheluvaraja

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)

Seventh Symposium on Emerging Technologies, September 2006

The winner of the Emerging Technology award was Joshua Schreier from Lawrence Berkeley National Laboratory, for his talk "Applications of the charge patching approach to individually heterostructured semiconductor nanocrystals."

Eighth Symposium on Emerging Technologies in Computational
Chemistry, 2007

$1,000 prize to be awarded at the ACS national meeting, Boston, MA.

The Computers in Chemistry Division (COMP) of the ACS will hold the eighth annual Symposium on Emerging Technologies in Computational Chemistry at the American Chemical Society National Meeting, Boston, MA, August 19-23, 2007.  The objective of the symposium is to stimulate, reward, and publicize major methodological advances in computational chemistry.

The talks will be evaluated by a Panel of Experts on the quality of the presentation and the impact that 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, applications and software development. Schrodinger, Inc. sponsors the $1,000 award for the best talk at the symposium.

All are invited to participate. To enter the competition, you should submit a regular short ACS abstract via http://oasys.acs.org/ prior to the OAsys deadline. It is also necessary to email a long (~1,000-word) abstract to the organizer. The presentations must be original, novel and concise. After receipt, the long abstracts will be evaluated by experts to determine which individuals will be selected to give oral presentations at the symposium. Finalists will be notified well in advance of the meeting. Presentations submitted through OAsys that cannot be part of the Emerging Technologies Symposium will be rescheduled in another appropriate COMP session at the Boston meeting.

Inquiries and applications should sent to:
Prof. Curt M. Breneman
Director, RECCR Center for Cheminformatics Research
Department of Chemistry
Rensselaer Polytechnic Institute
Troy, NY 12180
E-mail: brenec_at_rpi.edu