Awards‎ > ‎

The OpenEye Outstanding Junior Faculty Award in Computational Chemistry

The ACS COMP OpenEye Outstanding Junior Faculty Award program provides $1,000 to up to four outstanding tenure-track junior faculty members to present their work in COMP poster session at the Fall 2019 San Diego ACS National Meeting. The Awards are designed to assist new faculty members in gaining visibility within the COMP community. Award certificates and $1,000 prizes will be presented at the COMP Poster session. Applications for Outstanding Junior Faculty Awards are invited from all current tenure-track junior (untenured) faculty who are members of ACS and the ACS Division of Computers in Chemistry. Researchers at institutions such as national labs that have positions comparable to tenure-track faculty may also be considered. Selection criteria will include the novelty and importance of the work to be presented, CV of the applicant, as well as the level of departmental support as indicated by the applicant's department Chair or Chair designee. 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 "OpenEye Award" poster symposium on the ACS MAPS system. Do not submit your abstract to the standard poster session- it must be submitted for the OpenEye poster 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: a title, authors and extended abstract of the work (no more than 2 pages), a complete CV (including your ACS member number and confirmation that you are a member of the ACS COMP division) and the signed letter of departmental support Make sure your CV highlights the details of your accomplishments as an independent researcher, including all articles/chapters/works published (using a * for publications in which you are corresponding author), honors and funding obtained, students mentored, contributions/service to the computational chemistry community and so on. If you include work not yet accepted (in preparation, or submitted), place them in a separate list from your accepted or published works. Make sure the judges can easily determine the impact of your independent work as compared to that associated with your prior mentors (clearly note which publications and other products are a result of your independent work). 

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

Note that the award application is for the poster session. If you want to also give an oral presentation, you must submit a separate and significantly different abstract to MAPS for an oral presentation in a relevant session, in addition to the poster abstract in the award section (note that acceptance into the oral sessions is not guaranteed).

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)

Peng Tao, Southern Methodist University, Department of Chemistry, Quantifying Protein Allostery upon External Perturbation

Steffen Lindert, Ohio State University, Department of Chemistry and Biochemistry, Computational Protein Structure Prediction Guided by Covalent Labeling and SID Mass Spectrometry Data

Sandra Luber, University of Zurich, Department of Chemistry, Advancing computational methods for spectroscopy, catalysis, and design

Marco Caricato, University of Kansas, Department of Chemistry, Characterization of the Optical Rotation in Molecules and Extended 1D Systems

The Fall 2018 Winners (Boston, MA)

Tim Kowalczyk; Western Washington University; Dept. of Chemistry, AMSEC, and Institute for Energy Studies

“Photochemistry in complex media: Insights from excited-state density-functional tight-binding”

Edward O'Brien; Penn State University; Chemistry

“Origins of the mechanochemical coupling of peptide bond formation to protein synthesis”

Amish Patel; University of Pennsylvania; Chemical and Biomolecular Engineering

“Computational Design of Superhydrophobic Surfaces”

Diwakar Shukla; University of Illinois at Urbana-Champaign; Chemical & Biomolecular Engineering

“Methodologies for enhanced unbiased sampling of free energy landscapes of proteins”

The Spring 2018 Winners (New Orleans, LA)

Heather Kulik, Massachusetts Institute of Technology, Chemical Engineering

Strategies and Software for Accelerating Inorganic Molecular Design

Daniel Lambrecht, University of Pittsburgh, Department of Chemistry

Constructing Optimal Structure-Function Relations Directly from First Principles

Eric May, University of Connecticut, Molecular and Cell Biology

Curvature Based Lipid Segregation and Stability Modulation in Bilayers Containing Cardiolipin and Monolysocardiolipin

Adam Willard, Massachusetts Institute of Technology, Chemistry

Simulating Nanoscale Energy and Charge Transport in  Soft Molecular Semiconductors

The Fall 2017 Winners (Washington, DC)

A. Eugene DePrince III, Florida State University, Tallahassee, FL

Large-Scale complete active space self-consistent field methods

Ignacio Franco, Department of Chemistry, University of Rochester, Rochester, NY

Atomistic modeling of electromechanical spectroscopies in molecular junctions

Sereina Riniker, ETH Zurich, Zurich, Switzerland

Replica Exchange Envelope Distribution Sampling (RE-EDS): A robust and accurate method to calculate multiple free energy differences from a single simulation

Christopher Rowley, Dept of Chemistry, Memorial University of Newfoundland, St. Johns, Canada

Determining dispersion coefficients for polarizable force fields using density functional theory

The Spring 2017 Winners (San Francisco, CA)

Marco De Vivo Molecular Modeling and Drug Discovery Lab, Italian Institute of Technology
Multiscale simulations to elucidate enzymatic processing of DNA and RNA

Thomas Kurtzman, 
Lehman College, CUNY
Accounting for water in early stage drug discovery and design

Benjamin LevineMichigan State University
Multireference quantum chemistry and conical intersections at the nanoscale

Bryan Wong, University of California, Riverside
Accelerating real-time electron dynamics calculations of large plasmonic systems

The Fall 2016 Winners (Philadelphia, PA)

Michele Pavanello Rutgers University
Divide and Conquer the Electronic Structure of Condensed Phases: Ground states and dynamics in real and imaginary time

Sapna Sarupria
Clemson University
Elucidating heterogeneous ice nucleation mechanisms using large scale rare event simulations

Paul ZimmermanUniversity of Michigan
Discovery of Reaction Mechanisms, Catalysts, and Materials by New Quantum Chemical Simulation Methods

Yosuke Kanai, University of North Carolina at Chapel Hill
Electronic Excitaiton Dynamics in Liquid Water under Proton Irradiation

The Spring 2016 Winners (San Diego, CA)

Christine Isborn, UC Merced
Density-functional theory electron density errors in ionization and dynamics

Shikha Nangia, Syracuse University
          Enabling transport across the blood brain barrier

Remo Rohs, University of Southern California

High-throughput Prediction of Minor Groove Electrostatic Potential in Studies of Protein-DNA Recognition

Ryan Steele, University of Utah

Accelerating ab initio simulations of molecular motion

The Fall 2015 Winners (Boston, MA)
Meenakshi DuttDepartment of Chemical and Biochemical Engineering, Rutgers University
Design of Multi-Component Shape-Tunable Carriers

Andrew Ferguson
Department of of Materials Science and Engineering, University of Illinois at Urbana-Champaign
           Computational Design of Hepatitis C Virus Vaccine Immunogens

Yu-Shan Lin, Department of Chemistry, Tufts University

Insights into protein-lipidoid assembly from molecular dynamics simulations 

Robert S Paton, Chemistry Research Laboratory, Oxford University

Redefining the rules for ring closure through computations: quantifying substrate and catalyst control with quantum chemistry

The Spring 2015 Winners (Denver, CO)

Arindam Chakraborty, Department of Chemistry, Syracuse University

Development of electron-hole explicitly correlated wave function based method with pseudopotential theory for investigation of optical properties of quantum dot-protein complexes 

Rhiju Das, Departments of Biochemistry and Physics, Stanford University

RNA design rules through internet-scale social computing and high-throughput chemistry

Konrad Patkowski, Department of Chemistry, Auburn University

Benchmarking the adsorption energies on carbon nanotubes

Jordan Schmidt, Department of Chemistry, University of Wisconsin - Madison

            Physically-motivated first-principles force fields for molecular simulation: Theory and applications

The Fall  2014 Winners (San Francisco, CA)

Gregg Beckham, National Renewable Energy Lab, National Bioenergy Center

How the walls come crumbling down: Elucidating mechanisms of cellulose-activating enzymes using molecular simulations

Zoe Cournia, Department of Pharmacology, Biomedical Research Foundation, Academy of Athens

Targeting membrane interfaces for computer-aided drug design and drug delivery applications

Thomas Markland, Department of Chemistry, Stanford University

Quantum fluctuations in hydrogen bond networks: from atmospheric science to enzyme catalysis

Lee Woodcock, Department of Chemistry, University of South Florida

Affordable multiscale free energy simulations

The Spring 2014 Winners (Dallas, Texas)

Andrés Cisneros, Department of Chemistry, Wayne State University

Development and implementation of accurate polarizable potentials for condensed phase simulations

Xuhui Huang, Department of Chemistry, The Hong Kong University of Science and Technology

An Efficient Algorithm for Constructing Markov State Models to Elucidate Conformational Dynamics of Multi-body Systems

Svetlana KilinaDepartment Chemistry & BiochemistryNorth Dakota State University

Modeling Conditions for Charge Transfer in Functionalized Quantum Dots

Francesco PaesaniDepartment of Chemistry & Biochemistry, University of California, San Diego

“First principles”-based approaches for molecular simulations in the condensed-phase

The Fall 2013 Winners (Indianapolis, Indiana)

Julien Michel, EaStCHEM School of Chemistry, University of Edinburgh, Edinburgh, United Kingdom
Quantifying biomolecular hydration thermodynamics

Rommie E Amaro, Department of Chemistry, University of California - San Diego
Enabling Chemical Discovery through the Lens of a Computational Microscope

David J Masiello, Department of Chemistry, University of Washington
Elucidating the Signatures of Fano Interferences in Electron Energy-Loss and Cathodoluminescence Spectroscopies via Multiscale Electrodynamics Simulations

Jiri Vanicek, Ecole Polytechnique Federale de Lausanne, Institute of Chemical Sciences and Engineering, Lausanne, Switzerland
Increasing the Efficiency and Accuracy of Ultrafast Time-Resolved Electronic Spectra Calculations with On-the-Fly ab Initio Quantum Dynamics Methods

The Spring 2013 Winners (New Orleans, Louisiana)

Jim PfaendtnerDepartment of Chemical Engineering, University of Washington
Molecular Simulation of Biomolecules in Non-Aqueous Media

Adam WassermanDepartment of Chemistry, Purdue University
Partition Energy Functionals: Avoiding the Delocalization Error of Approximate Density Functionals

Steve WheelerDepartment of Chemistry, Texas A&M
Dissecting electrostatic potentials: Understanding anion/π interactions and the nature of electron-deficient arenes

The Fall 2012 Winners (Philadelphia, Pennsylvania)

Gregory Beran, Department of Chemistry, University of California, Riverside
Practical prediction of molecular crystal structures and properties from first principles

Jerome Delhommelle, Department of Chemistry, University of North Dakota
Unraveling the mechanisms of crystal nucleation and growth at the nanoscale

Michael R Shirts, Department of Chemical Engineering, University of Virginia
New methods for thermodynamic analysis and sampling of molecular simulations

Yaroslava G Yingling, Materials Science and Engineering, North Carolina State University
Tuning DNA structural bending with charged nanoparticles

The Spring 2012 Winners (San Diego)

Charbonneau, Patrick          

“Monte Carlo Algorithms for Studying Microphase and Cluster-Crystal Formers”

Department of Chemistry, Duke University



Jensen, Lasse           

Understanding and controlling molecule-plasmon interactions

Department of Chemistry, Penn State University                  



Li,  Xiaosong

Energy-specific Linear Response TDHF/TDDFT Method for Calculating High-energy Excited States

Department of Chemistry, Univ. of Washington


Subotnik, Joseph E.

Surface Hopping Predicts The Incorrect Scaling for Marcus’s Electron Transfer Rate: Why Decoherence Saves the Day

Department of Chemistry, Univ. of Pennsylvania


Note: before 2012, the award was entitled the HP Outstanding Junior faculty Award

The Fall 2011 (Denver) winners were:

Christine Aikens
Kansas State University

Elizabeth Amin,
University of Minnesota

Jianhan Chen
Kansas State University

Alberto Striolo
University of Oklahoma

The Fall 2010 (Boston) winners were:

Arjan van der Vaart
Department of Chemistry
University of South Florida
Information flow in biomolecules

Feng Wang
Department of Chemistry
Boston University
Mimicking Coarse-grained Simulations without Coarse-graining

John Herbert
Department of Chemistry
Ohio State University
Excited-state quantum chemistry for macromolecules and condensed phases

Allen Aspuru-Gudzik
Department of Chemistry and Chemical Biology
Harvard University
Quantum Information and Quantum Computation for Chemistry

The Spring 2010 (San Francisco) winners were:

David Earl
Department of Chemistry
University of Pittsburgh
Monte Carlo Cluster Algorithms to Enhance Conformational Sampling in Solvated Systems

William Noid
Department of Chemistry
Pennsylvania State University
The generalized Yvon-Born-Green theory for extended ensembles:
A framework for calculating transferable potentials from known structures

Garegin Papoian
Department of Chemistry
University of North Carolina, Chapel Hill
Physico-Chemical Modeling of Actin Polymerization In Vivo

Jana Shen
Department of Chemistry & Biochemistry
University of Oklahoma
A novel theoretical method to uncover residue-specific information for the
denatured states of proteins

The Fall 2009 (Washington DC) winners were:

Chia-en Chang
UC Riverside
Multi-scale Simulation Methods for Protein Dynamics and Synergistic Regulation of Enzyme Complexes

Jose Gascon
University of Connecticut
Integrating Electronic-Embedding QM/MM approaches with implicit electrostatic solvent models

Donald Hamelberg
Georgia State University
Accelerated Molecular Dynamics in studying long-timescale biomolecular events

David Mobley
University of New Orleans
Computational predictions of binding affinities

The Spring 2009 (Salt Lake City) winners are:

Aurora Clark
Washington State University
Department of Chemistry
Force-Field Development for Heavy Elements Using Ab-Initio
Data and the Force Matching Method

Aaron Dinner
Univ. of Chicago
Department of Chemistry
Enhanced sampling methods for molecular systems far from equilibrium

Alexey Onufriev
Virginia Tech
Departments of Computer Science and Physics
A new generation of analytical tools for biomolecular electrostatics

Edward Valeev
Virginia Tech
Department of Chemistry
Practical Many-Body Methods For Computational Thermochemistry, Kinetics, and Spectroscopy

The Fall 2008 (Philadelphia) winners were:

Lillian Chong
Department of Chemistry
University of Pittsburgh
Atomistic simulations of a two-domain protein switch:
mechanically-induced unfolding of one domain by the other

Pengyu Ren
Department of Biomedical Engineering
University of Texas at Austin
Development of polarizable force field for ions

Ravi Radhakrishnan
Department of Bioengineering
University of Pennsylvania
Dynamic Coupling Machinery in DNA Polymerases: Discovering Hidden
Nano-Modules in Biomolecular Function through Theory and Simulations

Artem E. Masunov
Nanoscience Technology Center
Department of Physics, Department of Chemistry
University of Central Florida
Comparison of Sum over States (SOS) and Coupled Electronic Oscillator
(CEO) formalisms used for computational design of Two Photon Absorbing
materials with Time-Dependent Density Functional Theory

The Spring 2008 (New Orleans) winners were:

Micah L. Abrams
University of Central Arkansas
Conway, AR
Determination of absolute configuration in solution

Orlando Acevedo
Auburn University
Auburn, AL
Advances in potentials of mean force methodology for organic and biological simulations

So Hirata
University of Florida
Gainesville FL
Predictive electronic and vibrational many-body methods

Shuxing (King) Zhang
MD Anderson Cancer Center
Houston, TX
Integration of a bioinformatics approach to high-throughput docking and its
application to the discovery of novel TNF receptor-associated factor 6 (TRAF6) inhibitors

Wei Yang
Department of Chemistry and Biochemistry
Institute of Molecular Biophysics
School of Computational Science, Florida State University, FL
Problem Oriented Sampling Design Towards Quantitative Biomolecular Simulations

The Fall 2007 (Boston) winners were:

Thomas Cheatham
University of Utah

Jhih-Wei Chu
University of California Berkeley

Sandeep Patel
University of Delaware

Robert Rizzo
Stony Brook University

The Spring 2007 (Chicago) winners were:

Ray Luo
UC Irvine
Scaling in biomolecular hydration: A critical analysis of implicit solvents

Nathan Baker
Washington University
Modeling membrane potentials: when does discreteness matter?

Michael Feig
Michigan State University
Implicit modeling of complex cellular environments

George Kaminski
Central Michigan University
Computing pKa shifts of turkey ovomuvoid third domain (OMTKY3)
residues with a polarizable force field

The Fall 2006 winners were:

Hendrik Heinz
University of Akron, Department of Polymer Engineering
Force Fields for Inorganic Components in Hybrid Systems

David van der Spoel
University of Uppsala, Department of Cell and Molecular Biology
Protein Folding Properties from Molecular Dynamics Simulations

Henryk Witek
National Chiao Tung University, Department of Applied Chemisty
Relativistic parameterization of the SCC-DFTB method

Anatoly Ruvinsky
University of Kansas, Center for Bioinformatics
Novel statistical-thermodynamic method for computation of
protein-ligand binding entropy: docking test with 11 scoring functions