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Division Sponsored Awards

HP Outstanding Junior Faculty Award Program | Thomas Kuhn Paradigm Shift Award | Symposium on Emerging Technologies | CCG Excellence Award | ACS Award for Computers in Chemical and Pharmaceutical Research


HP Outstanding Junior Faculty Award Program

The HP Outstanding Junior Faculty Award program provides $1,000 to each of four outstanding tenure-track junior faculty members to present their work in COMP symposia at ACS National Meetings. The Awards are designed to assist new faculty members in gaining visibility within the COMP community. Award certificates and $1,000 prizes will be presented at the COMP Poster session. While special consideration will be given to Assistant Professors presenting work in the area of algorithm and methods development, applications for HP Outstanding Junior Faculty Awards are invited from all current tenure-track junior faculty who are members of ACS and the ACS Division of Computers in Chemistry. Postdoctoral researchers in transition to faculty appointments may also be considered. Selection criteria will include the novelty and importance of the work to be presented, as well as the level of Departmental support as indicated by a letter of support by the Chair or Chair designee.

To apply for an award for the ACS National Meeting In Philadelphia, PA, Aug. 17-21, 2008, an extended abstract of the work (no more than 2 pages) and the letter of departmental support should be sent to

carlos.simmerling@gmail.com

IMPORTANT: EXTENDED ABSTRACT AND SUPPORT LETTER MUST BE RECEIVED BY 5PM EASTERN TIME ON MARCH 7, 2008.

Applicants will receive email confirmation of receipt of materials. If you do not receive confirmation by March 10, 2008, please contact the organizer immediately by telephone. In addition, you must submit your normal abstract to the "HP Outstanding Junior Faculty Award" symposium on the OASYS system (the COMP OASYS deadline is March 17, 2008 for the Philadelphia ACS Meeting)

The 2008 Spring winners are:

  • Micah L. Abrams, “Determination of absolute configuration in solution”, University of Central Arkansas
  • Orlando Acevedo, “Advances in potentials of mean force methodology for organic and biological simulations”, Auburn University
  • So Hirata, “Predictive electronic and vibrational many-body methods”, University of Florida,
  • Shuxing (King) Zhang, “Integration of a bioinformatics approach to high-throughput docking and its dpplication to the discovery of novel TNF receptor-associated factor 6 (TRAF6) inhibitors”, MD Anderson Cancer Center, Houston
  • Wei Yang, "Problem Oriented Sampling Design Towards Quantitative Biomolecular Simulations" Department of Chemistry and Biochemistry, Florida State University, FL

The 2007 (Chicago) winners were:

  • Ray Luo (UC Irvine) "Scaling in biomolecular hydration: A critical analysis of implicit solvents"
  • Nathan Baker (Washington University) "Modeling membrane potentials: when does discreteness matter?"
  • Michael Feig (Michigan State University) "Implicit modeling of complex cellular environments"
  • George Kaminski (Central Michigan University) "Computing pKa shifts of turkey ovomuvoid third domain (OMTKY3) residues with a polarizable force field."

The 2006 winners were:

  • Hendrik Heinz, University of Akron, Department of Polymer Engineering, “Force Fields for Inorganic Components in Hybrid Systems”
  • David van der Spoel, University of Uppsala, Department of Cell and Molecular Biology, “Protein Folding Properties from Molecular Dynamics Simulations”
  • Henryk Witek, National Chiao Tung University, Department of Applied Chemisty, “Relativistic parameterization of the SCC-DFTB method”
  • Anatoly Ruvinsky, University of Kansas, Center for Bioinformatics, “Novel statistical-thermodynamic method for computation of protein-ligand binding entropy: docking test with 11 scoring functions”

Thomas Kuhn Paradigm Shift Award

The COMP Division of ACS is pleased to announce a new award symposium -- the "Thomas Kuhn Paradigm Shift Award Competition" -- sponsored by OpenEye Scientific Software. This symposium took place at the Spring 2006 National Meeting in Atlanta and focused on talks relevant to drug discovery. Four abstracts were selected for 40 minute presentations to take place during a half-day symposium at the national meeting. The 2006 winner was Christopher Bayly (Merck-Frosst).

Criteria and Prize
A panel of judges will select the winning presentation with the speaker awarded a $1000 prize. Talks will be judged on the novelty of viewpoint, the cogency of argument and the potential impact if the speaker's paradigm were to become widely accepted.

About Thomas Kuhn
In the 1940's, while still a graduate student, Thomas Kuhn wrote a monograph on the nature of scientific revolution that was to become the most influential document on the nature of science of the Twentieth Century. Published in 1962 as 'The Structure of Scientific Revolutions', Kuhn described what he saw as the "essential tension" between established ideas, or paradigms, and the new; scientific progress arose by conflict and not consensus. The "Thomas Kuhn Paradigm Shift Award" is designed as an opportunity for speakers to present views at odds with perceived wisdom, with particular emphasis on application to the science of drug discovery.

Symposium on Emerging Computational Technologies

$1,000 prize to be awarded at the ACS national meeting, Philadelphia, PA.

The Computers in Chemistry Division (COMP) of the ACS will hold the annual Symposium on Emerging Technologies in Computational Chemistry at the American Chemical Society National Meeting, Philadelphia, PA, Aug. 17-21 2008. The objective of the symposium is to stimulate, reward, and publicize methodological advances in computational chemistry.

The talks will be evaluated at the meeting 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 a $1,000 prize for the best talk at the symposium.

All are invited to participate. To participate, it is necessary to submit a regular short ACS abstract via http://oasys.acs.org/. It is also necessary to also email a longer (~1000-word) abstract to the organizer. The talks must be original and not be repeats of talks at other ACS symposia. The long abstracts will be evaluated, and those individuals selected for an oral presentation at the symposium will be notified. Applications for the Emerging Technologies Symposium that cannot be accepted will be rescheduled in one of the other COMP sessions at the meeting.

Long abstracts must be sent by e-mail to

carlos.simmerling-at-gmail.com

Please use a subject of "ACS Emerging Tech Abstract". THE LONG ABSTRACT MUST BE SENT BY 5PM EASTERN TIME ON FRIDAY, MARCH 7, 2008.

The short abstract must be submitted to OASYS by the normal deadline of March 17, 2008.

You will receive a confirmation of receipt of your application via email. Please contact the organizer immediately if you do not receive confirmation by March 10.

Note: the deadline is March 17, 2008 for the Fall 2008 Philadelphia ACS Meeting.

Information on past winners (2000, 2001, 2002, 2003, 2004, 2005) is available.


Chemical Computing Group (CCG) Excellence Award

The CCG Excellence Awards were established in 2000 to stimulate graduate student participation in COMP Division symposia and poster sessions at ACS National Meetings. Awardees are chosen on the basis of the quality and significance of the research to be presented and the strength of the supporting materials. These students receive a one-year software license of CCG’s MOE (Molecular Operating Environment) for their academic research groups, as well as $1,150 . Each awardee presents a poster at the Division’s Tuesday evening poster session, and they are recognized at that event.

Application for these awards is a two-step process. First, one must submit an abstract through the ACS OASYS system for online paper submissions. Secondly, an application for the award must be submitted. Deadlines for these two steps are different, to allow graduate students time to compile the additional paperwork needed to complete the application. The application consists of an extended (2-page) abstract of the poster or presentation along with a letter of support from the research advisor, a two page CV, and a personal statement. The awardees are chosen on the basis of the quality and significance of the research to be presented, as well as the strength of the supporting letter and other materials. All gradute students of the Americas are encouraged to submit applications. Awards will be given only to those individuals making presentations, not co-authors.

For more information and current deadlines, see the details and history page.


ACS Award for Computers in Chemical and Pharmaceutical Research

Since 1984, The ACS Award for Computers in Chemical and Pharmaceutical Research has annually recognized outstanding individual achievement for the use of computers in education, product development, or research in the chemical and biological sciences. The award was established by Digital Equipment Corporation, and sponsored by them from 1984 through 1995. Following this period, IBM North America, Scientific and Technical Systems and Solutions, sponsored the award for the years 1996 through 1998. Since 2001, the award has been sponsored by Accelrys.

This award, given annually, recognizes outstanding contributions to the advancement of the use of computers in the chemical and biological sciences, and consists of a cash prize and a certificate. The monetary award is $5,000, plus a $1,000 travel allowance to attend the meeting at which the award will be presented. Awardees are selected without discrimination regarding nationality, age, gender, disability, race, religion or sexual orientation.

2008 - Andrew McCammon, University of California, San Diego


2007 - Emily Carter, Princeton University


2006 - Johann Gasteiger, University of Erlangen-Nurnberg.


2005- Peter Willett, University of Sheffield, England


2004 - Prof. W. Graham Richards, University of Oxford


2003 - Kendall N. Houk, UCLA.

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