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COMP Resources
Graduate Programs



The following collection is the start of our efforts to compile a listing for the research programs that are dedicated to computational chemistry. This list in by no means complete and we welcome all additions. If you are an academic research scientist whose interests are focused on computational chemistry, please send us your name, institution, and research program.



Orlando Acevedo
Auburn University
Montgomery, AL
http://www.auburn.edu/cosam/departments/chemistry/faculty_staff/acevedo/index.htm
Areas of interest: theoretical and computational organic chemistry
Rommie Amaro
University of California Irvine
Irvine, CA
http://www.chem.uci.edu
Areas of interest: complex biological systems
Ivet Bahar
University of Pittsburgh
Pittsburgh, PA
http://www.ccbb.pitt.edu/Faculty/bahar/index.php
Areas of interest: molecular biophysics, structure and dynamics
Nathan Baher
Washington University
St. Louis, MO
http://cholla.wustl.edu
Areas of interest: behavior of biological systems
Stefan Balaz
North Dakota State University
Fargo, ND
http://www.ndsu.edu/instruct/balaz/lab/index.htm
Areas of interest: QSAR, pharmacokinetics, drug-receptor interactions
Victor Batista
Yale University
New Haven, CT
http://xbeams.chem.yale.edu/~batista/
Areas of interest: theoretical chemistry
Dave Beveridge
Wesleyan University
Middletown, CT
http://www.wesleyan.edu/chem/faculty/beveridge/
Areas of interest: theoretical chemistry and molecular biophysics
Curt Breneman
Rensselaer Polytechnic Institute (RPI)
Rensselaer, NY
http://www.rpi.edu/dept/chem/chem_faculty/profiles/breneman.html
Areas of interest: structure/function relationships
Charlie Brooks
University of Michigan
Ann Arbor, MI
http://brooks.chem.lsa.umich.edu
Areas of interest: applications of stat mech, QM, MM
Axel T. Brünger
Stanford University
Stanford, CA
http://atbweb.stanford.edu/
Areas of interest: Molecular mechanism of synaptic neurotransmission, specifically, the structure, function, and dynamics of key players in the synaptic vesicle fusion machinery.
Carlos Camacho
University of Pittsburgh
Pittsburgh, PA
http://structure.pitt.edu
Areas of interest: protein-substracte interactions
Heather Carlson
University of Michigan
Ann Arbor, MI
http://sitemaker.umich.edu/carlsonlab/home.html
Areas of interest: molecular recognition
Dave Case
Rutgers, The State University of New Jersey
New Brunswick, NJ
http://casegroup.rutgers.edu
Areas of interest: biomolecular NMR, electrostatic interactions
Tom Cheatham
University of Utah
Provo, UT
http://www.chpc.utah.edu/~cheatham
Areas of interest: dev. and appl of molecular dynamics and free energy simulations
Lillian Chong
University of Pittsburgh
Pittsburgh, PA
http://www.pitt.edu/~ltchong/Courses/Home.html
Areas of interest: simulations of protein folding and reactions
Aurora Clark
Washington State University
Pullman, WA
http://physical.chem.wsu.edu/faculty/aclark
Areas of interest: DFT, MM, electronic structure
Rob Coalson
University of Pittsburgh
Pittsburgh, PA
http://mercury.chem.pitt.edu/~coalson/
Areas of interest: ion channels
Chris Cramer
University of Minnesota
Minneapolis, MN
http://pollux.chem.umn.edu/
Areas of interest: theoretical methods for molecular modeling
Gordon Crippen
Michigan State University
East Lansing, MI
http://sitemaker.umich.edu/medchem/medchemfaculty/gordon_m._crippen
Areas of interest: receptor binding, protein conformation
Tom Cundari
University of North Texas
Denton, TX
http://www.chem.unt.edu/faculty/cundari.htm
Areas of interest: computational inorganic and organometallic chemistry
Theodore Dibble
State University of New York
Syracuse, NY
http://www.esf.edu/chemistry/faculty/dibble.htm
Areas of Interest:Applications of quantum chemistry and rate theory to transient reactive species.
Aaron Dinner
University of Chicago
Chicago, IL
http://dinner-group.uchicago.edu/index.html
Areas of interest: Molecular dynamics simulations
Adrian Elcock
University of Iowa
Ames, IA
http://www.biochem.uiowa.edu/Faculty/adrianelcock.html
Areas of interest: simulation for biophysics
Jeff Evansek
Duquesne University
Pittsburgh, PA
http://www.science.duq.edu/faculty/evanseck.html
Areas of interest: molecular dynamics, QM
Michael Feig
Michigan State University
Ann Arbor, MI
http://feig.bch.msu.edu/main-home.html
Areas of interest: biomolecular structure and dynamics
Richard Friesner
Columbia University
New York, NY
http://www.columbia.edu/cu/chemistry/fac-bios/friesner/group/index.html
Areas of interest: QM, MM, protein folding
J. Gao
University of Minnesota
Minneapolis, MN
http://vesta.chem.umn.edu/
Areas of interest: structure, dynamics and reactivity of biomacromolecules
Angel Garcia
Rensselaer Polytechnic Institute (RPI)
Rensselaer, NY
http://www.rpi.edu/dept/bio/faculty/profiles/garcia.html
Areas of interest: molecular dynamics and statistical mechanics
Shekhar Garde
Rensselaer Polytechnic Institute (RPI)
Rensselaer, NY
http://boyle.che.rpi.edu/~garde/
Areas of interest: molecular modeling and simulation
Rajni Garg
Clarkson University
Potsdam, NY
http://www2.csusm.edu/rgarg/
Areas of interest: computer-assisted drug design, cheminformatics
Michael Gilson
University of Maryland
College Park, MD
http://gilsonlab.umbi.umd.edu/
Areas of interest: molecular recognition and noncovalent binding
Mark Gordon
Iowa State University
Ames, IA
http://www.msg.chem.iastate.edu/
Areas of interest: quantum theory
Barry Honig
Columbia University
New York, NY
http://wiki.c2b2.columbia.edu/honiglab_public/index.php/Main_Page
Areas of interest: protein-protein, protein–nucleic acid, and protein-membrane interactions.
Ken Houk
University of California, Los Angeles (UCLA)
Los Angeles, CA
http://www.chem.ucla.edu/dept/Faculty/houk/
Areas of interest: comp & theo of organic and bio-organic chemistry
Matt Jacobson
University of California at San Francisco
San Francisco, CA
http://www.jacobsonlab.org/
Areas of interest: protein-ligand interactions and CADD
Thomas James
University of California at San Francisco
San Francisco, CA
http://pharmacy.mc.uky.edu/faculty/chang-guozhan.php
Areas of interest: protein and nucleic acid structure
Ken Jordan
University of Pittsburgh
Pittsburgh, PA
http://www.pitt.edu/~jordan/
Areas of interest: theoretical and computational chemistry
Bill Jorgensen
Yale University
New Haven, CT
http://zarbi.chem.yale.edu/
Areas of interest: QM/MM simulation, protein-ligand binding, drug design
David Kofke
University of Buffalo
Buffalo, NY
http://www.cbe.buffalo.edu/people/full_time/d_kofke.php
Areas of interest: stat phys, MM and simulation
Maria Kurnikova
Carnegie Mellon University
Pittsburgh, PA
http://crete.chem.cmu.edu/
Areas of interest: computational chemistry and biophysics
Barry Lavine
Oklahoma State University
Stillwater, OK
http://chem.okstate.edu/index.php?option=com_content&task=view&id=42&Itemid=126
Areas of interest: chemometrics, computational biology
Jerzy Leszczynski
Jackson State University
Jackson, MS
http://ccmsi.jsums.edu/leszczynski/
Areas of interest: computational quantum chemistry
Ron Levy
Rutgers, The State University of New Jersey
New Brunswick, NJ
http://levygroup.rutgers.edu/
Areas of interest: structure, function, folding, and dynamics of proteins
Zan Luthey-Schulten
University of Illinois
Chicago, IL
http://www.scs.uiuc.edu/chem/faculty/Zaida_Luthey_Schulten.html
Areas of interest: energy landscapes of biological molecules
Alex MacKerell
University of Maryland
College Park, MD
http://mackerell.umaryland.edu/MacKerell_Lab.html
Areas of interest: MM, drug design
Jeff Madura
Duquesne University
Pittsburgh, PA
http://www.science.duq.edu/faculty/madura.html
Areas of interest: molecular dynamics and structure/function
Garland Marshall
Washington University
St. Louis, MO
http://www.cmd.wustl.edu/Homepage.htm
Areas of interest: molecular recognition
Todd Martinez
Stanford University
Stanford, CA
http://mtzweb.stanford.edu/
Areas of interest: molecular dynamics and QM
Andy McCammon
University of California San Diego
San Diego, CA
http://mccammon.ucsd.edu/
Areas of interest: molecular simulations, drug design, structural biology
Mike McKee
Auburn University
Montgomery, AL
http://www.auburn.edu/cosam/departments/chemistry/faculty_staff/mckee/index.htm
Areas of interest: reaction mechanisms in inorganic systems
Ken Merz
University of Florida
Gainesville, FL
http://www.qtp.ufl.edu/~kmmprogs/
Areas of interest: structure, funcation, dynamics of metalloenzymes
Maria Nagan
Truman State University
Kirksville, MO
http://chem.truman.edu/faculty/nagan.asp
Areas of interest: molecular dynamics
Alexey Onufriev
Virginia Polytechnic Institute and State University
Blacksburg, VA
http://people.cs.vt.edu/~onufriev/
Areas of interest: theo/comp understand dynamics and function of large biomolecular systems
Tudor Oprea
University of New Mexico
Albuquerque, NM
http://biocomp.health.unm.edu/people/tudor.shtml
Areas of interest: Drug Discovery, Drug Informatics, Cheminformatics
J.V. Ortiz
Auburn University
Montgomery, AL
http://www.auburn.edu/cosam/departments/chemistry/faculty_staff/ortiz/index.htm
Areas of interest: molecular electronic structure theory
Eric Patterson
Truman State University
Kirksville, MO
http://www2.truman.edu/~epatters/
Areas of interest: organic reaction mechanisms
Bob Pearlman
University of Texas
Austin, TX
http://www.utexas.edu/pharmacy/divisions/pharmaceutics/faculty/pearlman.html
Areas of interest: computer-assisted drug design
Monte Pettitt
University of Houston
Houston, TX
http://www.chem.uh.edu/Faculty/Pettitt/Research/
Areas of interest: anisotropic environments on DNA and Proteins
Jay Ponder
Washington University
St. Louis, MO
http://dasher.wustl.edu/
Areas of interest: algorithms in structural biology
Krishnan Raghavachari
University of Indiana
Evansville, IN
http://php.indiana.edu/~kraghava/
Areas of interest: comp methods in inorganic chemistry
Mark Ratner
Northwestern Universtiy
Chicago, IL
http://www.theory.northwestern.edu/tcgrp/ratnergroup/
Areas of interest: theoretical chemistry
Adrian Roitberg
University of Florida
Gainesville, FL
http://www.qtp.ufl.edu/~roitberg/
Areas of interest: computational nano- and biophysical chemistry
Andrej Sali
University of California at San Francisco
San Francisco, CA
http://salilab.org/index.html
Areas of interest: bioinformatics, computational structural biology
Henry Schaefer
University of Georgia
Athens, GA
http://www.chem.uga.edu/DoC/ResFacHFS.html
Areas of interest: computational quantum chemistry
George Schatz
Northwestern University
Evanston/Chicago, IL
http://www.theory.northwestern.edu/schatz/
Areas of interest: theory and computation
Klaus Schulter
University of Illinois
Urbana-Champaign, IL
http://www.ks.uiuc.edu/~kschulte/
Areas of interest: theory and modeling of biomolecular systems
Eugene Shakhnovich
Harvard University
Harvard, MA
http://www-shakh.harvard.edu
Areas of interest: protein folding, drug discovery
Joan Shea
University of California
Santa Barbara, CA
http://www.chem.ucsb.edu/~sheagroup/
Areas of interest: stat and comp physics to biological problems
Jana K. Shen
University of Oklahoma
Norman, OK
http://ccb.ou.edu/
Areas of interest: comp/theo chemistry and biophysics
David Sherrill
University of Georgia
Athens, GA
http://www.chemistry.gatech.edu/faculty/Sherrill/
Areas of interest: electronic structure theory
Brian Shoichet
University of California at San Francisco
San Francisco, CA
http://shoichetlab.compbio.ucsf.edu/
Areas of interest: protein structure/function & docking
Ilya Siepmann
University of Minnesota
Minneapolis, MN
http://siepmann6.chem.umn.edu/
Areas of interest: simulation of complex chemical systems
Carlos Simmerling
State University of New York
Stony Brook, NY
http://comp.chem.sunysb.edu/
Areas of interest: drug discovery, simulation
Dean Tantillo
University of California Davis
Davis, CA http://blueline.ucdavis.edu/
Areas of interest: organic mechanisms
Alex Tropsha
University of North Carolina
Chapel Hill, NC
http://www.pharmacy.unc.edu/faculty-research/faculty-directory/alexander-tropsha
Areas of interest: computer-assisted drug design, QSAR, Cheminformatics
Don Truhlar
University of Minnesota
Minneapolis, MN
http://comp.chem.umn.edu/truhlar/
Areas of interest: reaction dynamics, potential energy surfaces
John Tully
Yale University
New Haven, CT
http://www.chem.yale.edu/~tully/
Areas of interest: investigation of dynamic processes
Sandor Vajda
Boston University
Boston, MA
http://structure.bu.edu/About/People/sandor.html
Areas of interest: macromolecuar modeling
Edward Valeev
Virginia Polytechnic Institute and State University
Blacksburg, VA
http://www.files.chem.vt.edu/chem-dept/valeev/
Areas of interest: QM prediction of properties of molecules and materials
Christophe Verlinde
University of Washington
Seattle, WA
http://www.bmsc.washington.edu/people/verlinde/
Areas of interest: structure-based drug design
Greg Voth
University of Utah
Provo, UT
http://www.cbms.utah.edu
Areas of interest: theory and modeling of biomolecular systems
Ralph Wheeler
University of Oklahoma
Norman, OK
http://chem.ou.edu/Details/Ralph-A.-Wheeler.html
Areas of interest: molecular structure and dynamics
David Wild
University of Indiana
Bloomington, IN
http://davidjwild.googlepages.com/home
Areas of interest: cheminformatics, data mining
Angela Wilson
University of North Texas
Denton, TX
http://www.chem.unt.edu/faculty/wilson.htm
Areas of interest: computational and physical chemistry
Darrin York
University of Minnesota
Minneapolis, MN
http://theory.chem.umn.edu
Areas of interest: theoretical methods to study nucleic acid structure
Chang-Guo Zhan
University of Kentucky
Lexington, KY
http://pharmacy.mc.uky.edu/faculty/chang-guozhan.php
Areas of interest: drug design and discovery



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