Spring 2012 HP Outstanding Junior Faculty
Awards in Computational Chemistry

The ACS COMP HP Outstanding Junior Faculty Award program provides $1,000 to up to four outstanding tenure-track junior faculty members to present their work in COMP symposia at ACS National Meetings. 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. While special consideration will be given to Assistant Professors presenting work in the area of algorithm and methods development, 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. Postdoctoral researchers in transition to faculty appointments 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.

To apply for an award for the ACS National Meeting in San Diego, CA March 25-29, 2012, an extended abstract of the work (no more than 2 pages), a CV and the letter of departmental support should be sent as a SINGLE pdf or text file to The departmental support letter can be sent separately if desired. You must include your last name in the file name.

The application deadline is 5pm EDT on October 17. Applicants will receive email confirmation of receipt of materials. If you do not receive confirmation by October 19, please contact the organizer immediately by telephone (see below).

In addition, you must submit your normal poster abstract to the "Outstanding Junior Faculty 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 HP session or your application will not be considered.

Note that the award application is for the poster session. If you want to also give an oral presentation, you must submit a separate abstract to PACS 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).

More information on awards offered by the ACS COMP division can be found on the web site at

For additional information, contact:

Carlos Simmerling
Chair, ACS COMP Division Awards Committee
Professor, Department of Chemistry
Stony Brook University
Stony Brook, NY 11794-3400

Past Award Winners

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

The views and opinions expressed in this page are strictly those of the Division of Computers in Chemistry. The contents of this page have not been reviewed or approved by the American Chemical Society. Please address all comments and other feedback to the the COMP Division.

This page was last modified 07:06:04, August 26, 2011