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 2013 Indianapolis, Indiana 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 Indianapolis, Indiana September 8-12, 2013, 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. Use the subject ACS CCG AWARD APPLICATION. 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 Friday, March 15, 2013. Applicants will
receive email confirmation of receipt of materials. If you do not
receive confirmation by March 15th, 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.
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 Spring 2013 Winners (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)- 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 Deigo)- 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)- 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)- 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)- 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)
- 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
- UCLA
- 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)
- 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 Fall 2007 Winners (Boston)
- 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)
- 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)
- 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)
- 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
- simulations
- 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
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