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 carlos.simmerling@gmail.com. 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 http://www.acscomp.org/Awards/index.html

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

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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

vandervaart@cas.usf.edu

Feng Wang

Department of Chemistry

Boston University

Mimicking Coarse-grained Simulations without Coarse-graining

fengwang@bu.edu

John Herbert

Department of Chemistry

Ohio State University

Excited-state quantum chemistry for macromolecules and condensed phases

herbert@chemistry.ohio-state.edu

Allen Aspuru-Gudzik

Department of Chemistry and Chemical Biology

Harvard University

Quantum Information and Quantum Computation for Chemistry

aspuru@chemistry.harvard.edu

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

dearl@pitt.edu

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

wnoid@chem.psu.edu

Garegin Papoian

Department of Chemistry

University of North Carolina, Chapel Hill

Physico-Chemical Modeling of Actin Polymerization In Vivo

gpapoian@unc.edu

Jana Shen

Department of Chemistry & Biochemistry

University of Oklahoma

A novel theoretical method to uncover residue-specific information for the

denatured states of proteins

jana.k.shen@ou.edu

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