Chemical Computing Group
Excellence Award

Five $1,150 Award Stipends Available for the
Fall 2010 Boston ACS National Meeting

The CCG Excellence Awards were created to stimulate graduate student participation in COMP Division activities (symposia and poster sessions) at ACS National Meetings. Those eligible for a CCG Excellence Award, are graduate students of the Americas in good standing who present work within the COMP program, either in oral or poster format. Winners receive $1,150, 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.

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 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.

To apply for an award for the ACS National Meeting in Boston, MA, August 22-26, 2010, 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 pdf or text files (no other formats accepted) to carlos.simmerling_AT_gmail.com. There is a limit of one application per research lab (PI). Applicants will receive email confirmation of receipt of materials. If you do not receive confirmation by April 1, 2010, please contact the organizer immediately by telephone (see below).

IMPORTANT: APPLICATION MATERIALS MUST BE RECEIVED BY 5PM EASTERN TIME ON March 30, 2010.

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.

For additional information, contact:

Carlos Simmerling

Chair, ACS COMP Division Awards Committee

Professor, Department of Chemistry

Stony Brook University

Stony Brook, NY 11794-3400

631-384-9248

carlos.simmerling_AT_gmail.com

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

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.