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The Chemical Computing Group Excellence Award for Graduate Students

Up to Five $1,150 Chemical Computing Group Excellence Student Travel Award Stipends Available for the ACS National Meeting

CCG Research Excellence student travel award stipends are available for the Fall 2019 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, in 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 of an ACS CCG graduate student award (given by any division) are not eligible to apply. Applicants must be a current member of the ACS COMP Division, see

To apply for an award for the ACS National Meeting in San Diego, CA, August 25 - 29 2019, do the following:

1) submit your poster abstract to the "Chemical Computing Group Excellence Award" poster symposium on the ACS MAPS system. Do not submit your abstract to the standard poster session- it must be submitted for the CCG session or your application will not be considered.

2) fill out the application form (CLICK HERE), which also explains how to submit a single pdf document containing the following items:  title, authors/affiliations and extended abstract of the work (no more than 2 pages), a 1-2 page CV, and a 1-page personal statement. Please ensure that your list of publications in your CV includes only peer-reviewed articles that have been accepted or published. If you wish to include manuscripts in preparation or under review, please create a separate section of your CV. Likewise, presentations and non-reviewed publications should be included in separate sections.

3) have your research mentor submit a letter of recommendation (see the form for details).

The deadline for completing all 3 of these items is MIDNIGHT EASTERN TIME, March 25, 2019. 

Posters not selected for the CCG Excellence Award for Graduate Students will automatically be placed in to the regular COMP Poster Session. 

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 Spring 2019 Winners (Orlando, FL)

Vinicius Cruzeiro, University of Florida, Department of Chemistry (Adrian E. Roitberg, advisor), GPU-accelerated constant pH and redox potential molecular dynamics with multidimensional replica exchange simulations in Amber

Ryan DeFever, Clemson University, Department of Chemical and Biomolecular Engineering (Sapna Sarupria, advisor), Rare events in complex systems: Methods and applications

Hongxia Hao,  Brown University, Department of Chemistry (Brenda M. Rubenstein, advisor), Accurate predictions of electron binding energies of dipole-bound anions via Quantum Monte Carlo methods

Joonho Lee,  University of California, Berkeley, Department of Chemistry (Martin P. Head-Gordon, advisor), Open-Shell Coupled-Cluster Valence-Bond Theory Augmented with an Independent Amplitude Approximation for Three-Pair Correlations: Application to a Model Oxygen-Evolving Complex and Single Molecular Magnet

Fang-Yu Lin, University of Maryland School of Pharmacy, Department of Pharmaceutical Sciences (Alexander D. MacKerell, advisor), Optimization of the Drude Polarizable Protein Force Field

The Fall 2018 Winners (Boston, MA)

Gabriel dos Passos Gomes (Igor V. Alabugin, advisor); Florida State University; Department of Chemistry and Biochemistry ;”Drawing Catalytic Power from Charge Separation: Stereoelectronic and Zwitterionic Assistance in the Au(I)-Catalyzed Bergman Cyclization”

Victor Fung (De-en Jiang, advisor); University of California, Riverside; Department of Chemistry ; ”The nature of oxygen-adsorbate chemical bonding on transition metal oxides”

Rajat Maji (Steven E Wheeler, advisor); Texas A&M University; Department of Chemistry ; “Importance of Electrostatic effects in the stereoselectivity of NHC-Catalyzed Kinetic Resolutions”

Qing Zhao (Heather J. Kulik, advisor); Massachusetts Institute of Technology; Department of Chemical Engineering, Mechanical Engineering ; “Density localization and scaling relations in the solid state: Understanding divergent behavior for hybrids and DFT+U”

Hongyu Zhou (Peng Tao, advisor); Southern Methodist University; Department of Chemistry ; “Unravel protein allostery mechanism” 

The Spring 2018 Winners (New Orleans, LA)

Stephanie Hare (Dean J. Tantillo, advisor), University of California Davis, Chemistry

A Pummerer-Like Rearrangement: Effects of Solvent on a Post-Transition State Bifurcation 

John Karnes (Ilan Benjamin, advisor), University of California, Santa Cruz, Chemistry and Biochemistry

Mixing oil and water: The thermodynamics and mechanism of water transferring into oil 

Michiel Niesen (Thomas F. Miller III, advisor), California Institute of Technology, Chemistry & Chemical Engineering

Forces on nascent polypeptides during membrane insertion and translocation via the Sec translocon

Alice Walker (G. Andres Cisneros, advisor), University of North Texas, Chemistry

Unfolding pathways of hen egg white lysozyme in ethanol; insights from IMS-MS and molecular dynamics

Tzuhsiung Yang (John F. Berry, advisor), University of Wisconsin-Madison, Chemistry

Enabling and accelerating Hessian calculations with numerical nuclear second derivatives on computing grid

The Fall 2017 Winners (Washington, DC)

Evgenii Fetisov (J. Ilja Siepmann, advisor), University of Minnesota
First principles Monte Carlo simulations of reactive phase and sorption equilibria

Hoshin Kim (Yaroslava G. Yingling, advisor), North Carolina State University
Role of graphene oxidation on physisorption of biomolecules using computational modeling

Daniel Nascimento  (A. Eugene DePrince III, advisor), Florida State University
Broadband absorption spectra from time-dependent coupled-cluster theory

David Williams-Young (Xiaosong Li, advisor), University of Washington
Novel model reduction algorithm for the efficient evaluation of molecular response properties

Zhongyue Yang (Kendall N. Houk, advisor), University of California, Los Angeles
Environment-Perturbed transition state sampling and its applications in chemical and biochemical reactions in condensed media

The Spring 2017 Winners (San Francisco, CA)

  • Fiona Kearns, University of South Florida (Lee Woodcock, advisor), ”QM-NEW: An efficient and accurate QM/MM free energy estimator and its application to pKa predictions”
  • Patrick Lestrange, University of Washington (X. Li, advisor), ”Controlling coherent electron transfer in bi-nuclear platinum complexes”
  • Elvira Sayfutyarova, Princeton University (G. Chan, advisor), ”Automatic and systematic construction of active spaces from the atomic valence orbitals”
  • Kayla Sprenger, University of Washington (J. Pfaendtner, advisor), ”Molecular simulations provide crucial insights into the mechanisms of biocatalysis in ionic liquids”
  • Mingzhen Zhang, University of Akron (J. Zheng, advisor), “Oncogenic mutations differentially affect bax monomer, dimer, and oligomeric pore formation in the membrane”

The Fall 2016 Winners (Philadelphia, PA)

  • Saeed Izadi, Biomedical Engineering and Mechanics, Virginia Tech (Alexey Onufriev, advisor), ”Optimal Point Charge Approximation, from 3-atom Water Molecule to Million-Atom Chromatin Fiber”
  • Hector Corzo, Auburn University (J.V. Ortiz, advisor), ”Design of New Theoretical and Computational Methods Through The Development of Computer Algebra Systems”
  • Wenjuan Jiang, Syracuse University (Shika Nangia, advisor), ”Multiscale Approach to Designing Drug-Specific Nanocarriers for Anticancer Drug Delivery”
  • Xubin Li, Florida State University (Wei Yang, advisor), ”Predictive Sampling of Long-Timescale Protein Functional Motions in Explicit Solvent”
  • Arkajyoti Sengupta, Indiana University (K. Raghavachari, advisor), “Digging Deep: A Combined SAPT and NBO Study towards the Fundamental Origin of CH...X– and NH...X– Interactions in Receptor–Anion Complexes”

The Spring 2016 Winners (San Diego, CA)

  • Jacob Faucheaux, University of Illinois at Urbana-Champaign (So Hirata, advisor), ”High-Order Diagrammatic Vibrational Coupled-Cluster Theory”
  • Joshua Goings, University of Washington (Xiaosong Li, advisor), ”Towards a Real-Time Description of Magnetic Systems with Applications to Magnetic Circular Dichroism Spectroscopy”
  • Tyler Hughes, Washington University in Saint Louis (S. Joshua Swamidass, advisor), ”Modeling Reactivity to Soft, Hard, and Biological Targets with a Deep Learning Network”
  • Hedieh Torabifard, Wayne State University (G. Andrés Cisneros, advisor), ”Insights on TET2 activity for DNA Demethylation from MD Simulations”
  • Michael Webb, California Institute of Technology (Thomas Miller III, advisor), “Chemically Specific Dynamic Bond Percolation Model for Computational Screening of Polymer Electrolytes”

The Fall 2015 Winners (Boston, MA)

  • Ruibin Liang, Department of Chemistry, University of Chicago (w/Greg Voth)
    Multiscale simulation reveals a multifaceted mechanism of proton permeation through the influenza A M2 proton channel
  • Rebecca Carlson, Department of Chemistry, University of Minnesota (w/Laura Gagliardi)
    Catalysis in Metal Organic Frameworks: Ethylene Oligomerization and Methane to Methanol Conversion
  • Bo Peng, Department of Chemistry, University of Washington (w/Xiaosong Li)
  • Equation of Motion Coupled-Cluster Calculations of K-edge X-ray Absorption Spectra

  • Ka Un Lao, Department of Chemistry and Biochemistry, The Ohio State University (w/John Herbert)
  • Accurate, efficient, and insightful quantum chemistry calculations of non-covalent interactions for large systems

  • Daniel Smith, Department of Chemistry and Biochemistry, Auburn University (w/Konrad Patkowski)
  • Psi4NumPy: A Hybrid C++/Python Interpreted Quantum Chemistry Programming Environment

The Spring 2015 Winners (Denver, CO)

  • Vivek Bharadwaj, Department of Chemical and Biological Engineering, Colorado School of Mines
    Theoretical Investigations of the Fumarate Addition Reaction: Implications for the Biological Stability of Future Fuels and Opportunities for Bioremediation of Hydrocarbon Contaminated Areas
  • Feizhi Ding, Department of Chemistry, University of Washington
    Time-Dependent Non-equilibrium Dynamics in QM/continuum approaches
  • Nan Li, Department of Materials Science and Engineering, North Carolina State University 
    Simulations of the self-assembly of polyelectrolyte block copolymers using dissipative particle dynamics with an implicit solvent ionic strength (ISIS) method 
  • Gregory Medders, Department of Chemistry and Biochemistry, University of California, San Diego
    Sum Frequency Generation Spectra of the Air/Water Interface from First Principles Based Models
  • Heather Wiebe, Department of Chemistry, Simon Fraser University
    MD-Generated Volume Profiles as a Tool for Probing Transition States of Conformational Changes 

The Fall 2014 Winners (San Francisco, CA)

  • Ara Abramyan, Department of Chemistry and Biochemistry, University of the Sciences
    Computational studies of aromatic foldamer helices: molecular encapsulation and handedness inversion
  • Symon Gathiaka, Department of Chemistry and Biochemistry, Auburn University
    Mechanism and product specificity of PRMT1: Implications from QM and MD simulations
  • Eric Lai, Graduate Program in Biochemistry and Structural Biology, Stony Brook University
    Rational modulations of inhibitor binding kinetics
  • Heather Mayes, Dept. of Chemical and Biological Engineering, Northwestern University
    Why pucker sugar? Computational chemistry investigations into carbohydrate ring distortion for enzymatic action
  • Christopher Roberts, Department of Chemistry, University of California Riverside
    Effects of spatial organization and molecular scaffoldings on the diffusive activity of substrates in enzyme nanstructures 

The Spring 2014 Winners (Dallas, Texas)

  • Laura AlbrechtDepartment of Chemistry, Dalhousie University
    Investigating local stability in water clusters using atomic energies
  • Peng Bai, Department of Chemical Engineering and Materials Science, University of Minnesota
    Understanding solution-phase adsorption of complex molecules in zeolites by molecular simulation
  • Allison DzubakDepartment of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota
    Exploiting under-coordinated metal sites in porous materials for unique reactivity and novel gas separations
  • Jason GoodpasterDepartment of Chemistry and Chemical Engineering, California Institute of Technology
    Accurate and Robust Wavefunction Embedding Methodologies
  • Melek Nihan Ucisik, Department of Chemistry, University of Florida
    Insights into the Structure and Dynamics of the Cu(I) Binding Proteins CusB and CusF

The Fall 2013 Winners (Indianapolis, Indiana)

  • Joseph W May, Department of Chemistry, University of Washington
    Theoretical investigation of ion diffusion pathways in II-VI semiconductor nanocrystals
  • Yipu Miao, Department of Chemistry, University of Florida
    Acceleration of ab initio quantum chemistry calculation on GPUs
  • Sally R Ellingson, Genome Science & Technology, University of Tennessee, Knoxville and Oak Ridge National Laboratory, Center for Molecular Biophysics, Oak Ridge, Tennessee
    Multi-receptor high-throughput virtual docking on supercomputers with VinaMPI
  • Sai Lakshmana Vankayala, Department of Chemistry, University of South Florida
    Unlocking the binding and reaction mechanism of hydroxyurea as a biological nitric oxide donor
  • Chern-Hooi Lim, Chemical & Biological Engineering, University of Colorado at Boulder
    Mechanism of Homogeneous Reduction of CO2 by Pyridine: Proton Relay in Aqueous Solvent and Aromatic Stabilization

The Spring 2013 Winners (New Orleans, Louisiana)

  • Kyle E Hart, Department of Materials Science and Engineering, Penn State University
    Toward effective C02/CH4 separations by sulfur-containing PIMs: Insight from molecular simulations
  • Marie L Laury, Department of Chemistry, University of North Texas
    Examining the 4d transition metals and the lower p-block with a pseudopotential-based composite method: Atomic and molecular applications of rp-ccCA
  • Iffat H Nayyar, Los Alamos National Laboratory, University of Central Florida
    Effect of trans and cis conformational defects on the localization of electronic excitations in π-conjugated organic polymers
  • Yanxin Liu, Department of Physics, University of Illinois at Urbana-Champaign
    Fast protein refolding observed in pressure-jump molecular dynamics simulations
  • Raghunath O Rambhadran, Department of Chemistry, Indiana University
    Development and Application of the generalized Connectivity-Based Hierarchy: Accurate Thermochemistry for Organic molecules

The Fall 2012 Winners (Philadelphia, Pennsylvania)

  • Sean Fischer, Department of Chemistry, University of Washington
    Surface hoping with Ehrenfest Excited Potential: Towards accurate and affordable non-adiabatic dynamics for large systems
  • Brian Gold, Department of Chemistry and Biochemistry, Florida State University
    Selective transition state stabilization in the design of fast and tunable non-catalyzed click reactions
  • Emilie Guidez , Department of Chemistry, Kansas State University 
    Development of a charge-perturbed particle in a sphere model for electronic structure calculations of ligand-protected gold nanoparticles
  • Nikolay Plotnikov , Department of Chemistry, University of Southern California 
    Validation of Linear Response Approximation of the Free Energy Perturbation while moving from the reference potential to the ab initio QM/MM potential
  • Yue Shi , Department of Biomedical Engineering, University of Texas at Austin 
    Thermodynamic Effects of Conformational constraints in protein-ligand interactions

The Spring 2012 Winners (San Diego, California)

  • Adrian W. Lange, Department of Chemistry, The Ohio State University
    Recent developments and progress with polarizable continuum models
  • Chris MacDermaid, Department of Chemistry, University of Pennsylvania
    Computational Design of a Protein Crystal Structure
  • Cong Liu, Department of Chemistry, University of North Texas
    Computational studies on CO2 activation using transition metal catalysts: In consideration of homogeneous and heterogeneous catalysis
  • Garrett B. Goh, Department of Chemistry, University of Michigan
    Novel explicit solvent pH molecular dynamics methods for RNA
  • Jason A. Wallace, Department of Chemistry and Biochemistry, University of Oklahoma
    Unraveling the pH-dependence of spider dragline silk formation

The Fall 2011 Winners (Denver, Colorado)

  • Wenkel Liang, Department of Chemistry, University of Washington
    Efficient First-Principles Electronic Dynamics
  • Yi Shang, Department of Chemistry, Stony Brook University 
    Simulations of Spin-labeled HIV-1 Protease Exhibit Diverse Flap Dynamics Due To Sequence Polymorphism
  • Falgun Shah, Department of Medicinal Chemistry, The University of Mississippi
    Design and Development of Novel Cysteine Protease Inhibitors of Malaria Parasite Plasmodium falciparum: Virtual Screening, Denovo Design, and Combinatorial Library Synthesis
  • John Faver, Department of Chemistry, University of Florida
    Estimation of Error in Energy Functions for Large Molecular Systems
  • Maria P. Frushicheva, Department of Chemistry, University of Southern California 
    Using Computational Enzyme Design to Study the Promiscuous Activities of Phosphotriesterase

The Spring 2011 Winners (Anaheim, California)

  • Bin Zhang, Department of Chemistry and Chemical Engineering, California Institute of Technology
    Hydrophobically stabilized open state for the lateral gate of the Sec translocon
  • Christina Bergonzo, Department of Chemistry, Stony Brook University
    Selective destabilization of lesions leads to divergent base flipping pathways by a DNA glycosylase
  • Justin M Spiriti, Department of Chemistry and Biochemistry and Center for Biological Physics, Arizona State University
    Intrinsic bending flexibility of bare and protein-bound DNA by adaptive umbrella sampling on roll angles
  • Ramu Anandakrishnan, Department of Computer Science, Virginia Polytechnic Institute and State University
    N Log N generalized Born approximation
  • Sudipto Mukherjee, Department of Applied Mathematics & Statistics, Stony Brook University
    Development of the SB2010 testset to evaluate docking

The Fall 2010 Winners (Boston, Massachusetts)

  • Bonnie A. Merchant, Department of Chemistry & Biochemistry, Duquesne University
    Computational investigation of the transport mechanism for monoamine transporters
  • Qin Cai, Department of Biomedical Engineering, University of California 
    Biomolecular dynamics simulations based on the finite-difference Poisson-Boltzmann method
  • Roberto Olvares-Amaya, Department of Chemistry & Chemical Biology, Harvard University
    Quantum chemistry calculations for arbitrarily complex electrostatic environments: Benzene anion stabilization
  • Scott Johnson, Department of Chemistry & Biochemistry, UCLA
    Filtering and ranking enzyme designs using EDGE
  • Yat T. Tang, Department of Biochemistry & Molecular Biophysics, Washington University in St. Louis
    Virtual screening targeting the PhoP response regulator to inhibit bacterial virulence

The Spring 2010 Winners (San Francisco, California)

Trent Balius
SUNY Stony Brook
Advisor: Robert Rizzo
Computational prediction of fold resistance in EGFR drug resistance

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

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

Pansy Patel
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
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
Advisor: Curt Breneman
Pair-wise Property-Encoded Shape Distributions: Binding affinity prediction of protein-ligand complexes

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

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

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

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

The Spring 2009 Winners (Salt Lake City, Utah)

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

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

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

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

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

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
Advisor: Orlando Acevedo
Systematic development of OPLS-AA force field parameters for ionic liquid simulations

The Spring 2008 Winners (New Orleans, Louisiana)

Jeff Hammond
Pacific Northwest National Laboratory
Coupled-cluster theory on supercomputers

Jean-François Truchon
Université de Montreal
Considering a treatment of induced electronic polarization based on the Poisson equation

Pablo Englebienne
McGill University
FORECASTER: A new platform for drug discovery

Sapna Sarupria
Rensselaer Polytechnic Institute
Using computer simulations to explore pressure effects on proteins

Hanning Chen
University of Utah
Hydrophobic Interaction in Acidic Aqueous Solutions

The Fall 2007 Winners (Boston, Massachusetts)

Kai Zhu
Columbia University
Improving generalized Born model in protein side chain and loop prediction

Raed Khashan
University of North Carolina
Development of scoring functions for protein-ligand binding based on frequent geometric and chemical patterns of inter-atomic interactions at their interfaces

James S. M. Anderson
McMaster University
Novel basis-set free approaches to solving the electronic-Schrödinger equation

Christina R. Crecca
Florida University
How much experimental data is needed to predict a protein's structure?

Lauren Wickstrom
Stony Brook University
To be native or not to be native, that is the question: Studies of the unfolded state structure of the Villin Headpiece Helical Subdomain

The Spring 2007 Winners (Chicago, Illinois)

Billy Griffin
University of Arkansas
Neural network and ab initio studies of metal hydride nanoparticles

Maricris Lodriguito
Michigan State University
Externally corrected coupled-cluster methods employing method of moments of coupled-cluster equations and multireference perturbation theory

Salma B. Rafi
Stony Brook University
Molecular dynamic simulations help capture TB-drugdesign’s most wanted: Mechanism of active site loop ordering

Sigifredo Sanchez-Carrera
Georgia Institute of Technology
Electron-photon coupling in organic semiconductors: A DFT-based approach

Laura Thomas
Yale University
Monte Carlo investigations of fundamental properties of organic molecules in the gas and liquid phases

The Fall 2006 Winners (San Francisco, California)

Ying Wei
Northeastern University 
High-recall, high-precision prediction of protein binding sites from 3D structure

Sara E. Nichols
Yale University 
Shrinking residues for enhanced Monte Carlo sampling for proteins

Timothy H. Click
University of Oklahoma 
Locating alpha-helices and beta-strands using recently-developed protocols

Johannes Hachmann
Cornell University 
Quadratic Scaling Multireference Correlation in Polyenes and Long Molecules with the Local Density Matrix Renormalization Group

Zhi Wang
Emory University 
Quantum Chemical Molecular Dynamics Study of Catalyst-Free SWNT Growth from SiC-derived Carbon

The Spring 2006 Winners (Atlanta, Georgia)

Xhua Chen
New York University
MFCC-DM with pairwise interaction correction for quantum chemical study of proptein

Xuhui Huang
Columbia University
Hydrophobic-Aided Replica Exchange: an efficient algorithm for sampling biological systems in explicit solvent

Casey P. Kelly
University of Minnesota
Calculation of acid dissociation constants by the SM6 quantum mechanical implicit solvation model

Valerie McCarthey
University of Pittsburgh
Stability of H2 Clathrates vs Cavity Occupancy

Devina Pillay
The University of Texas at Austin
Role of Oxygen Vacancies on Growth of 1B (Au, Ag and Cu) Particles on TiO2(110)

The Fall 2005 Winners (Washington, D.C.)

Manoj V. Athawale
Rensselaer Polytechnic Institute
Osmolyte (TMAO) effects on the strength of hydrophobic interactions: Origin of osmolyte compatibility

Barun Bhhatarai
Clarkson University
Digging the past for a clue: A novel in-silico approach for new leads on 4-OH-pyran-2-ones HIV protease inhibitors

Elaine R. Chan
University of Michigan
Multiscale modeling and simulation of polymertethered silsesquioxane assemblies

Jun Cu
University of Pittsburgh
Accurate calculations of interaction energies of H-bonded clusters

Jason DeChancie
University of California, Los Angeles
Origins of the high affinity binding of the biotin-(strept)avidin complex

Christopher B. Harrison
University of Notre Dame
Unraveling the role of (6-4) Photolyase in DNA repair through homology modeling, consensus docking, and MD simulations

Benjamin Mintz
University of North Texas
Reduction of computational requirements and trends for high accuracy description of molecular properties

Jeremy M. Moix
Georgia Institute of Technology
A phenomenological model for surface diffusion: Diffusive dynamics across stochastic potentials

Kun Song
Stony Brook University
A simulation study of the binding modes of formamidopyrimidine bound to DNA containing 8-oxo guanine

Nicholas J. Wright
University of Illinois
Forwardbackward semiclassical dynamics

The Spring 2005 Winners (San Diego)

Anastassia Alexandrova
Ab Initio Genetic Algorithm-based Elucidation of Multiply Aromatic Clusters
Utah State University

Biggi Albrecht
Uncovering Networks within Protein Structure
University of Oxford

Dechuan Zhuang
Consensus Descriptor Selection under Multiple Objectives using Linear Support Vector Regression
Rensselaer Polytechnic Institute

Hanbin Liu
On the Convergence of a Hybrid Parallel Tempering Tsallis Statistics Monte Carlo Algorithm
University of Pittsburgh

John Mongan
Discrete State Constant pH Molecular Dynamics in Generalized Born Implicit Solvent
University of California, San Diego

Matt Sundling
PEST vs CoMFA: A Comparative Study of two 3D QSAR Technologies
Rensselaer Polytechnic Institute

Melinda Harrison
A QM/QM’ Approach to Modeling the Zn(II)/Cu(I) Core of a Protein
Duquesne University

Scott Yockel
Structures and Energetics of Small Third-Row Molecules with Correlation-Consistent Basis Sets
University of North Texas, Denton

Xianlong Vincent Wang
Ab Initio Studies of Methyl and t-Butyl Group Internal Rotation in Aromatic Molecular Crystals
Bryn Mawr College

Zunnan Huang
Trajectory randomized Replica Canonical and Microcanonical Ensembles Simulations and Limitations of MD
University of Oklahoma

The Fall 2004 Winners (Philadelphia)

Raphaël Geney
State University of New York, Stony Brook
Investigations of Salt Bridge Strength in the Generalized Born Water Solvation Model

Rajarshi Guha
Pennsylvania State University
Using Similarity and Classification Methods to Determine Applicability of QSAR Models to Query Set Compounds

David J. Harriman
University of New Brunswick, Canada
Reverse Docking’ as a Computational Tool for the Study of Asymmetric Organocatalysis

Linnan He
Pennsylvania State University
Can a QSAR Model Reliably Predict a Query Compound’s Activity

Christopher Hixson
University of Oklahoma
Filling the Gap between Conventional and ‘Mean-Field’ Molecular Dynamics the Exact Approximation

Devleena Mazumder Shivakuma
University of California, Santa Barbara
Computational Study of Hyperthermophilic Indole Glycerol Phosphate Synthase: Structural Alterations at the Active Site with Temperature

Scott Oloff
University of North Carolina, Chapel Hill
COLIBRI: A Novel Method for the Prediction of Complementary Ligands Based on Receptor Information and its Application to Database Screening

Somianarayanan Rajamani
Rensselaer Polytechnic University
Molecular Level Studies of Water-Mediated Interactions Between Ions and their Relevance to Biomolecular Interactions

Michael Shirts
Stanford University
Directly Calculated Ligand Binding Free Energies using Folding@Home

Shuxing (King) Zhang
University of North Carolina, Chapel Hill
ALL-QSAR: A Novel Automated Lazy Learning QSAR Approach and its Application to Experimental Datasets

The Spring 2004 Winners (Anaheim)

Xiaolin Cheng
Stony Brook University
 Molecular Dynamics Simulations of 8-oxoguanine: A mismatch DNA

Alexander Perryman
University of California at San Diego
HIV-1 Protease Molecular Dynamics of a Wild-Type and of the V82F/I84V Mutant: Possible Contributions to Drug Resistance and a Potential New Target Site for Drugs

Asif Ladiwala
Rensselaer Polytechnic Institute
Prediction of Protein Affinity in Hydrophobic Interaction Chromatography using Quantitative Structure-Retention Relationship (QSRR) Models

Asim Okur
Stony Brook University
Multiple pathways in beta-hairpin folding and unfolding simulations

Jessica Swanson
University of California
Revisiting Free Energy Calculations: One Step Closer to Rigorous Scoring Functions and One Step beyond MM/PBSA

Ivan Tubert-Brohman
Yale University
Improved Semiempirical Methods: Parameterization of PDDG/PM3 for Sulfur

Sarah A. Mueller Stein
Duquesne University
The Influence of Steric Congestion on the Dynamics and Geometry of DNA

(David) Wei Deng
Rensselaer Polytechnic Institute
Predicting Protein-Ligand Binding Affinities using Transferable Atom Equivalent (TAE) Techniques And Machine-Learning Methods

Andreas Bender
University of Cambridge
Similarity Searching using Atom Environments, Information Gain based Feature Selection and the Naive Bayesian Classifier

Anne E. Loccisano
Duquesne University
Development of New CHARMM Force Field Parameters for Novel DNA Bending Agents 

The Fall 2003 Winners (New York)

Tuhin Ghosh
Rensselaer Polytechnic Institute
Advisor: Sekhar Garde
Proteins Under Stress: Molecular Studies of Pressure Effects on Proteins

Jason Thompson
University of Minnesota
Advisor: Christopher J Cramer
Predicting Aqueous Solubility: A Fundamental Approach

Marina Udier-Blagovic
Yale University
Advisor: William L. Jorgensen
Validation of A Model for the Complex of HIV-1 Reverse Transcriptase with Non-Nucleoside Inhibitor TMC125

Brian Mattioni
Pennsylvania State University
Advisor: Peter C. Jurs
Classifying the Mutagenicity of Two Diverse Sets of Organic Compounds Using Ames Test Data for Salmonella Typhimurium TA100 and TA98

Nitin Rathore
University of Wisconsin
Advisor: Juan J. de Pablo
Density of States Simulations of Proteins in a Continuum

Min Shen
University of North Carolina, Chapel Hill
Advisor: Alex Tropsha
Discovery and Experimental Validation of Novel Functionalized Amino Acid Anticonvulsant Compounds: A Success Story of QSAR-Based Database Mining

Dong-Qi Wang
University of Hong Kong
Advisor: David Lee Phillips
A DFT Investigation of the Remarkable Reactivity of the Gem-Dizinc Carbenoid (IZn) 2CHI as a Cyclopropanation Reagent with Ethylene Compared to its Mono Zinc Carbenoid IZnCHI2

Yudong Wu
Princeton University
Advisor: Roberto Car
Application of a Coarse-Grained Dynamical Method to Explore the Conformational Space of Small Molecules

Ling-Ling Shen
Rensselaer Polytechnic Institute
Advisor: Curt M. Breneman
Modeling the mu-opiod receptor affinity of synthetic 8-aminocyclazocine analogues using TAE, PEST and PAD descriptors and machine-learning methods

Sarah Tschampel
University of Georgia
Advisor: Robert J. Woods
Rational Development of a Lone Pair Inclusive Force Field

The Spring 2003 Winners (New Orleans)

Christine Aikens
Iowa State University
Advisor: Mark S. Gordon
Molecular Electronic Structure and Magnetic Properties of Y2Ti(?-X)2TiY2(X,Y=H,F,Cl,Br) Isomers

Nicolae-Viorel Buchete
Boston University
Advisor: John E. Straub
The Effect of Relative Side Chain Orientations on the Ability of Statistical Potentials to Identify Native-Like Structures of Proteins

Guanglei Cui
SUNY at Stony Brook
Advisor: Carlos Simmerling
The Complicated Folding of a Simple Peptide Studied by Multiple Folding Simulations and Replica Exchange Approach

Haitao Dong
The University of Oklahoma
Advisor: Ralph A. Wheeler
Quasiharmonic Vibrations of Water, Water Clusters, and Liquid Water from Principal Component Analysis of Quantum or QM/MM Trajectories

Ivaylo N. Ivanov
University of Pennsylvania
Advisor: Michael L. Klein
Relative pKs from First Principles Molecular Dynamics: The Case of Histidine Deprotonation

William B. Katt
Rensselaer Polytechnic Institute
Advisor: Curt M. Breneman
Optimization of Molecular Properties Through Structural Mutation and Virtual Screening with QSAR Models

Bethany Kormos
University of Minnesota
Advisor: Christopher J. Cramer
Utilizing Density Functional Theory to Study Nucleophilic Substitution Reactions: Optimization of an Adiabatic Connection Method and its Application

Bentley Strockbine
Stony Brook University
Advisor: Carlos Simmerling
Advances in Structure Prediction Techniques

Min Wu
New York University
Advisor: Suse Broyde
Structural Studies of an Environmental Carcinogen within a Y Family Bypass DNA Polymerase

Zhigang Zhou
Duquesne University
Advisor: Jeffrey D. Madura
Resistant Effect Exploring of HIV-1 RT Mutation by Molecular Dynamics

The Fall 2002 Winners (Boston)

Srikanth Kidambi 
University of Michigan
Quantum chemical calculations of cadmium chemical shielding tensors in biologically relevant molecules
Qiong Luo 
Rensselaer Polytechnic Institute 
Prediction of Glass Transition Temperatures for Polymers Using TAE/RECON Method

Nathan R. McElroy 
Pennsylvania State University
Classification of Cytogenetic Toxicity of Organic Compounds from Molecular Structure

Suhas J. Patankar
Pennsylvania State University
Classification of HIV Protease Inhibitors and Prediction of Their Antiviral Potency from Molecular Structure

Minghu Song
Rensselaer Polytechnic Institute
Prediction of Protein Retention Times in Anion-exchange System using Support Vector Machine Regression

Shixiang Yan
New York University
Molecular dynamics simulation and free energy analysis of polycyclic aromatic carcinogen-damaged DNA: accurate representation and        
new insights

The Spring 2002 Winners (Orlando)

Thomas Dick
Duquesne University
Advisor: Jeffry Madura
Computational Modeling of Brine to aid CO2 Sequestration Research

Benoit Leblanc
Institut Francais du Petrole in Reueil-Malmaison, France
Advisors: Herve Toulhoat, Bertrand Braunsweig & Evelyne Lutton
Mixing Monte Carlo moves more efficiently with an evolutionary algorithm

Viera Lukacova
North Dakota State University
Advisor: Stefan Balaz
Implementation of Multiple Binding Modes in CoMFA

Sabine Schefzick 
Indiana University-Purdue University-Indianapolis (IUPUI) 
Advisor: Kenny Lipkowitz
Theoretical Ligand Distortions in Chiral Catalysts: Can molecular deformations enhance a catalyst's chirality content?

Xuelin Wang
University of North Texas
Advisor: Angela K. Wilson
Error Analysis in Density Functional Theory: Atomization Energies

The Fall 2001 Winners (Chicago)

Caterina Bissantz
Swiss Federal Institute of Technology, Zurich
Advisor: Gerd Folkers
Virtual Screening of Chemical Databases: Application of G-protein Coupled Receptors

Catherine Check
Northern Illinois University
Advisors: Thomas M. Gilbert and Lee S. Sunderlin
Augmentation of the LANL2DZ Basis Set Under B3LYP and MP2 Models to Improve Calculated Results for p Block Elements

Norge Cruz Hernandez
University of Seville, Spain
Advisor: Javier Fernandez Sanz
DFGT and Molecular Dynamic Study of ScN, TiN, and VN Materials

Ohyun Kwon
Auburn University
Advisor: Michael L. McKee
Theoretical Studies of Main-Group Metallocenes

Nelaine Mora-Diez
Dalhousie University, Halifax, Nova Scotia
Advisor: Russell J. Boyd
Theoretical Calculations in Atmospheric Chemistry: OH and NO Hydrogen-Abstraction Reactions from Aldehydes