OpenEye Cadence Molecular Sciences Outstanding Junior Faculty Award in Computational Chemistry

The Spring 2025 Winners 

Marc Garcia-Borràs: Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Facultat de Ciències, Universitat de Girona, Spain 

Ka Un Lao; Department of Chemistry, Virginia Commonwealth University, USA 

Fang Liu: Department of Chemistry, Emory University 

Michael A. Webb: Department of Chemical and Biological Engineering, Princeton University 

The Fall 2024 Winners 

Nicholas Jackson: University of Illinois Urbana-Champaign, Dept of Chemistry

Maren Podewitz: TU Wien, Dept of Chemistry

Roel Tempelaar: Northwestern University, Dept of Chemistry

Daniel Tabor: Texas A&M University, Dept of Chemistry

Previous OpenEye Outstanding Junior Faculty Award in Computational Chemistry Winners

The Fall 2021 Winners 

Fernanda Duarte, The University of Oxford, Department of Chemistry

Martin McCullagh, Oklahoma State University, Department of Chemistry

Yinglong Miao, University of Kansas, Center for Computational Biology and Department of Molecular Biosciences

Pratyush Tiwary, University of Maryland at College Park, Department of Chemistry and Biochemistry & Institute for Physical Science and Technology

The Spring 2021 Winners 

Evangelos Miliordos, Department of Chemistry and Biochemistry. Auburn University

Noa Marom, Materials Science and Engineering. Carnegie Mellon University.

Yuan Ping, Department Chemistry and Biochemistry. University of California, Santa Cruz

Konstantinos Vogiatzis, Department of Chemistry, University of Tennessee

The Fall 2020 Winners (Virtual Meeting)

Brenda Rubenstein, Brown University, Department of Chemistry, Electronic structure at temperature: Ab initio finite temperature Auxiliary Field Quantum Monte Carlo of molecules and solids

Robert A. DiStasio Jr., Cornell University, Department of Chemistry and Chemical Biology, Enabling large-scale hybrid density functional theory based ab initio molecular dynamics in the condensed phase: Theory, algorithm, and performance

Bin Wang, University of Oklahoma, School of Chemical, Biological and Materials Engineering, Catalysis in Complex Reaction Environment: Insights from First Principles Calculations

Pengfei (Frank) Huo, University of Rochester, Department of Chemistry, Quasi-Diabatic Propagation Scheme for on-the-fly Quantum Dynamics Simulations

The Spring 2020 Winners (Philadelphia, PA)

Emilio Gallicchio, Brooklyn College of CUNY, Department of Chemistry, Formulation and Applications of an Alchemical Theory of Molecular Binding

Igor Schapiro, The Hebrew University of Jerusalem, Institute of Chemistry, Insight into to the Photochemistry of Cyanobacteriochrome Photoreceptor Proteins from Hybrid QM/MM Simulations

Johannes Hachmann, University at Buffalo, The State University of New York, Department of Chemical and Biological Engineering, Advancing Computational Chemistry with Machine Learning:  From Physics-Based to Data-Derived Models and Back

Lu Wang, Rutgers, The State University of New Jersey, Department of Chemistry and Chemical Biology, Symmetry and 1H NMR Chemical Shifts of Short Hydrogen Bonds

The Fall 2019 Winners (San Diego, CA)

Alex Dickson, Michigan State University Department of Biochemistry & Molecular Biology, Wepy: A Tool for Exploring Rough Free Energy Landscapes

Jianing Li, University of Vermont, Department of Chemistry, Hierarchical Simulation: Two Different Approaches and Their Applications to Design Complex Biomaterials

Revati Kumar, Louisiana State University, Department of Chemistry, Exploring graphene oxide-water interfaces: A computational investigation

Joel Yuen-Zhou, University of California San Diego Department of Chemistry and Biochemistry, Computational Modeling of Polariton Chemistry

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 Levine, Michigan 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 Zimmerman, University 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 Dutt, Department 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 Kilina, Department Chemistry & BiochemistryNorth Dakota State University, Modeling Conditions for Charge Transfer in Functionalized Quantum Dots

Francesco Paesani, Department 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 Pfaendtner, Department of Chemical Engineering, University of Washington, Molecular Simulation of Biomolecules in Non-Aqueous Media

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

Steve Wheeler, Department 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)

Patrick Charbonneau, Department of Chemistry, Duke University, Monte Carlo Algorithms for Studying Microphase and Cluster-Crystal Formers

Lasse Jensen, Department of Chemistry, Penn State University, Understanding and controlling molecule-plasmon interactions

Xiaosong Li, Department of Chemistry, Univ. of Washington, Energy-specific Linear Response TDHF/TDDFT Method for Calculating High-energy Excited States

Joseph E. Subotnik, Department of Chemistry, Univ. of Pennsylvania, Surface Hopping Predicts The Incorrect Scaling for Marcus’s Electron Transfer Rate: Why Decoherence Saves the Day

Note: Prior to 2012, the award was titled 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 Winners (Boston)

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 Winners (San Francisco)

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 Winners (Washington DC)

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 Winners (Salt Lake City)

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

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

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

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

The Fall 2008 Winners (Philadelphia)

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 Winners (New Orleans)

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

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

So Hirata, University of Florida, 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, Florida State University, Problem Oriented Sampling Design Towards Quantitative Biomolecular Simulations

The Fall 2007 Winners (Boston)

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 Winners (Chicago)

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 (Atlanta, Georgia)

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