Chemical Computing Group
Excellence Award

Up to Five $1,150 CCG Excellence Student Travel Award Stipends Available for the
Spring 2012 San Diego ACS National Meeting

Chemical Computing Group Logo CCG Research Excellence student travel award stipends are available for the Spring 2012 San Diego ACS National Meeting. The CCG Excellence Awards have been created to stimulate graduate student participation in ACS COMP Division activities (symposia and poster sessions) at ACS National Meetings. Those eligible for a CCG Excellence Award are graduate students in good standing who present work within the COMP program, either in oral or poster format. Winners receive $1,150 to offset their travel expenses, as well as a copy of CCG's MOE (Molecular Operating Environment) software with a one-year license. They are also honored during a ceremony at the COMP Division Poster Session.

Up to 5 awardees will be 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 graduate students of the Americas (North, South or Central) are encouraged to submit applications. Awards will be given only to those individuals making presentations, not co-authors. There is a limit of one CCG award application per research lab (PI). Previous winners are not eligible.

To apply for an award for the ACS National Meeting in San Diego, CA March 25-29, 2012, an extended abstract of the work (no more than 2 pages), a two page CV along with a letter of support from the research advisor, and a personal statement (no more than 1 page) should be sent as a SINGLE pdf or text file to You must include your last name in the file name. Letters of support can be sent separately from the other materials.

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). In addition, you must submit your normal poster abstract to the "Chemical Computing Group Excellence Award" symposium on the ACS PACS system prior to the PACS deadline. Note that you MUST APPLY TWICE: email your application, and submit an abstract to PACS. Both must be submitted before their respective deadlines. Do not submit your PACS abstract to the standard poster session- it must be submitted for the CCG session or your application will not be considered.

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

The Fall 2011 Winners (Denver)

John Faver
University of Florida

Maria Frushicheva
University of Southern California

Wenkel Liang
University of Washington

Falgun Shah
University of Mississippi

Miranda Shang
SUNY Stony Brook

The Fall 2010 Winners (Boston)

Scott Johnson
Advisor: Ken Houk
Filtering and ranking enzyme designs using EDGE

Qin Cai
UC Irvine
Advisor: Ray Luo
Biomolecular Dynamics Simulations Based on the Finite-Difference Poisson-Boltzmann Method

Roberto Olivares-Amaya
Harvard University
Advisor: Alan Aspuru-Gudzik
Quantum Chemistry Calculations for Arbitrarily Complex Electrostatic Environments: Benzene Stabilization

Bonnie Merchant
Duquesne University
Advisor: Jeffry Madura
Computational investigation of the transport mechanism for monoamine transporters

Yat Tang
Washing University in St. Louis
Advisor: Garland Marshall
Virtual Screening Targeting the PhoP Response Regulator to InhibitBacterial Virulence

The Spring 2010 Winners (San Francisco)

Trent Balius
Department of Applied Mathematics and Statistics
SUNY Stony Brook
Advisor: Robert Rizzo
Computational prediction of fold resistance in EGFR drug resistance

Mehmed Ertem
Department of Chemistry
Univ. of Minnesota
Advisor: Chris Cramer
Water Oxidation Mechanisms of Ru-Hbpp, cis-Ru(bpy)2(OH2)2 and Ru(DAMP)(bpy) Catalysts

Katrina Lexa
Department of Medicinal Chemistry
University of Michigan
Advisor: Heather Carlson
Mapping protein surfaces for druggable hot spots: Mixed-solvent molecular dynamics (MixMD)

Pansy Patel
Department of Chemistry
University of Central Florida
Advisor: Artëm E. Masunov
Prediction of Properties of Diarylethene Photochromic Compounds for use as Nonvolatile
Optical Data Storage Devices: A Density Functional Theory Study

Jason Swails
University of Florida
Department of Chemistry
Advisor: Adrian Roitberg
Effect of pH on Protein Conformation and Function in GM2-Activator Protein

The Fall 2009 Winners (Washington DC)

Sourav Das
Rensselaer Polytechnic Institute
Pair-wise Property-Encoded Shape Distributions: Binding affinity prediction of protein-ligand complexes
Advisor: Curt Breneman

Fangyu Ding
Drug Pressure Induced Mutations in HIV-1 Protease alter Flap Conformations
SUNY Stony Brook
Advisor: Carlos Simmerling

James Fells
Binary QSAR study for identifying selective LPA3 antagonists
University of Memphis
Advisor: Abby Parrill

Kiumars Shahrokh
A first set of QM-coupled AMBER ff99 compatible heme parameters for the P450 catalytic cycle
University of Utah
Advisor: Tom Cheatham

Lai Xu
Dynamics of 1,3-dipolar cycloadditions of diazonium betaines to acetylene and ethylene: Bending vibrations facilitate reaction
Advisor: Ken Houk

The Spring 2009 Winners (Salt Lake City)

Jiahao Chen
University of Illinois at Urbana Champaign
Investigations into the properties of a new water model capable of polarization and intermolecular charge transfer
Advisor: Todd Martinez

Wenxun Gan
University of Chicago
Using Markov model to estimate transition rate and free energy profile of Src kinase activation
Advisor: Benoit Roux

Dian Jiao
University of Texas at Austin
Free Energy simulation of Protein-Ligand Binding via a Polarizable Potential
Advisor: Pengyu Ren

Kelly Lancaster
Georgia Institute of Technology
Intramolecular Electron Transfer in Two- and Three-Center Mixed-Valence Triarylamines
Advisor: Jean-Luc Brédas

Yilin Meng
University of Florida
Constant pH replica exchange molecular dynamics simulation in biomolecules
Advisor: Adrian Roitberg

The Fall 2008 Winners (Philadelphia, PA)

Satyender Goel
University of Central Florida
Pairwise spin-contamination correction and application to 3-D transition metal hydrides from BS-DFT

Lucius E. Johnson
University of Louisville
Mechanism of electronic stabilization of cyclopropenylidene by amino-substitution

In Suk Joung
University of Utah
Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations

Laveena Muley
University at Buffalo
Binding affinity awarded for hydrophobic bonding in scoring functions needs to be context dependent

Somisetti V Sambasivarao
Auburn University
Systematic development of OPLS-AA force field parameters for ionic liquid simulations

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 07:08:22, August 26, 2011