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

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 carlos.simmerling@gmail.com. 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 http://www.acscomp.org/Awards/index.html

For additional information, contact:

Carlos Simmerling

Chair, ACS COMP Division Awards Committee

Professor, Department of Chemistry

Stony Brook University

Stony Brook, NY 11794-3400

631-632-1336

carlos.simmerling_AT_gmail.com

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

UCLA

Advisor: Ken Houk

Filtering and ranking enzyme designs using EDGE

sajohn2@chem.ucla.edu

Qin Cai

UC Irvine

Advisor: Ray Luo

Biomolecular Dynamics Simulations Based on the Finite-Difference Poisson-Boltzmann Method

qcai@uci.edu

Roberto Olivares-Amaya

Harvard University

Advisor: Alan Aspuru-Gudzik

Quantum Chemistry Calculations for Arbitrarily Complex Electrostatic Environments: Benzene Stabilization

olivares@fas.harvard.edu

Bonnie Merchant

Duquesne University

Advisor: Jeffry Madura

Computational investigation of the transport mechanism for monoamine transporters

merchantb@duq.edu

Yat Tang

Washing University in St. Louis

Advisor: Garland Marshall

Virtual Screening Targeting the PhoP Response Regulator to InhibitBacterial Virulence

yattang@wustl.edu

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

tbalius@aol.com

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

ertem002@umn.edu

Katrina Lexa

Department of Medicinal Chemistry

University of Michigan

Advisor: Heather Carlson

Mapping protein surfaces for druggable hot spots: Mixed-solvent molecular dynamics (MixMD)

klexa@umich.edu

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

dhilonpansy@gmail.com

Jason Swails

University of Florida

Department of Chemistry

Advisor: Adrian Roitberg

Effect of pH on Protein Conformation and Function in GM2-Activator Protein

jason.swails@gmail.com

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

UCLA

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