Peter Kollman Graduate Award in Supercomputing

“Peter Kollman Graduate Award in Supercomputing” to be awarded at the Spring 2012 San Diego ACS National Meeting.

Applications are open for awards from the ACS Division of Computers in Chemistry and the National Institute of Computational Sciences (NICS), to be awarded at the Spring 2012 national meeting in San Diego. The deadline is October 17, 2011.

The ACS Peter Kollman Graduate Award in Supercomputing has been created to provide supercomputer resources to outstanding students in the early stages of their graduate career, particularly for projects that need high performance computing resources for their chemistry-related project. Those eligible for the award are graduate students in good standing who are carrying out research in the broadly defined area of computational chemistry. Winners (or their adviser, if necessary) will be the Principal Investigator of a new account on the “kraken” Cray XT5 supercomputer at the National Institute of Computational Sciences (NICS), with an allocation of computing time to support the project. For information about kraken, see Allocations will be determined based on the requested amount and consideration of resource availability.

Up to 2 awardees will be chosen on the basis of: the significance of the project plan, potential impact on the project of additional supercomputer resources, qualifications of the student, and the strength of the supporting letter and other materials. Projects with modest computational needs that can be performed on individual machines or small clusters will likely not be competitive.

Application requirements include an extended abstract of the work (no more than 1 page), a two page CV, a brief letter of support from the research advisor, and a 1 page detailed computational plan indicating: computational resources already available for the project, the types of calculations to be performed, availability of software, justification of number and length of runs, parallel scaling data, and an estimate of the total time needed. Submit the application to as a SINGLE pdf or text file, and include your last name in the file name. There is a limit of one Supercomputing Award application per research lab (PI). Previous winners are not eligible.

The application deadline is 5pm EDT on October 17, 2011. Applicants will receive email confirmation of receipt of materials. If you do not receive confirmation by October 19, please contact the organizer immediately by telephone (see below).

Winners are encouraged but not required to present their work within the COMP program at the meeting, either in oral or poster format. If you want to present your work in an oral or poster presentation, you must also submit your abstract using the ACS PACS system, prior to the PACS deadline. Application for the supercomputing award does not constitute an application for a presentation.

More information on awards offered by the ACS COMP division can be found on the web site at

For additional information, contact:

Carlos Simmerling
Chair, ACS COMP Division Awards Committee
Professor, Department of Chemistry
Stony Brook University
Stony Brook, NY 11794-3400
Telephone: 631-632-1336

Fall 2011 ACS Graduate Student Awards in Supercomputing

Robert Elder
University of Colorado

Spring 2010 ACS Graduate Student Awards in Supercomputing

NEK2 kinase The winners of the Spring, 2010 award will be presented at the Spring ACS Meeting in San Francisco. The COMP Division would like to congratulate the following individuals on their award:

Shruba Gangopadhyay
Department of Chemistry
University of Central Florida
Artëm E. Masunov
Prediction of weak magnetic exchange constant
in Mn12(mda) complex using DFT+U

Amber Carr
Department of Chemistry
SUNY Stony Brook
Carlos Simmerling
Examining the Effect of Self-guided Langevin Dynamics on the
Thermodynamic Stability and Kinetics of Peptide Folding

Note: Image, NEK2 kinase, courtesy of Ben Ellingson and Mike Word, OpenEye Scientific Software, all rights reserved.

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 11:53:46, August 26, 2011