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Troy Wymore
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Troy Wymore

Research Assistant Professor

Dept of Biochemistry, Cellular and Molecular Biology

University of Tennessee-Knoxville

UT/ORNL Center for Molecular Biophysics

Oak Ridge National Laboratory
P.O. Box 2008, MS6309
1 Bethel Valley Road
Building 2040

Oak Ridge , TN 37831-6309
Work: (865) 241-3063


  1. 1999: Ph.D. Chemistry, University of Missouri-Columbia
  2. 1993: B.S. Chemistry, University of Missouri-Columbia


Hybrid Quantum Chemical/Molecular Mechanical Simulations of Enzyme Reactions

My current research is focused on applying hybrid QC/MM simulations to investigate the enzymatic mechanisms of DFPase, Xylose Isomerase, and 5-epi-aristolocholene synthase. The results of these studies provide insight into strategies for redesigning these enzymes to more effectively degrade nerve agents (DFPase) and improve the process of  biofuel and pharmaceutical agent production. 


Work Experience


Pittsburgh Supercomputing Center, NRBSC, a NIH Research Resource. Promoted to Sr. Scientific Specialist in 2002

Awards and Recognition


Nov. 2013     

Visiting Instructor, Institute of Chemistry, University of São Paulo, Brazil. QBQ5883-Biomolecular Simulation with Classic and Hybrid QM Potentials


Principal Investigator, P41 Core Project, NIH-NCRR. Software for Enzyme Reaction Simulations


Fellowship, Human Frontier Science Program, Host/Institute: Martin J. Field, Institute de Biologie Structurale-Jean Pierre Ebel, Grenoble, FR

Professional Activities


Editorial Board Member, Computational and Structural Biotechnology Journal, 2012-present

Member, NSF Supercomputing Resource Allocations Committee, 2005-2007, 2011-present

Reviewer of “Quantum Tunnelling in Enzyme Catalyzed Reactions” RSC Publishing, 2009, ISBN: 978-0-85404-122-0

Organizer, Symposium on “Combining Computational Chemistry and Sequence-Based Bioinformatics for Structure-Function-Activity Relationships” as part of the 236th National ACS Meeting in the Division of Computers in Chemistry.



24. “Exploring the Physicochemical Properties of Oxime-Reactivation Therapeutics for Cyclosarin, Sarin, Tabun, and VX Inactivated Acetylcholinesterase”

E. X. Esposito, T. R. Stouch, T. Wymore and J. D. Madura Chemical Research in Toxicology, 2014, 27:99-110.

23. “GTKDynamo: a PyMOL plug-in for QC/MM Hybrid Potential Simulations.”
J. Fernando Bachega, L. F. Timmers, L. Assirati, L. R. Bachega, M. J. Field, T. Wymore.
Journal of Computational Chemistry, 2013, 34:2190-2196.

22. “Asymmetric Ligand Binding Facilitates Conformational Transitions in Pentameric Ligand-gated Ion Channels”

M. H. Cheng, D. Mowrey, L. T. Liu, D. Willenbring, T. Wymore, Y. Xu and P. Tang. Journal of American Chemical Society, 2013, 135:2172-2180

21. “From Molecular Phylogenetics to Quantum Chemistry: Discovering Nature’s Design Principles through Computation”

C. L. Brooks III and T. Wymore*
Invited Review for Special Issue, Computational and Structural Biotechnology Journal, 2012, 2: e201209018

20. “A Mechanism for Evolving Novel Plant Sesquiterpene Synthase Function”
T. Wymore*, B. Y. Chen, H. B. Nicholas Jr., A. J. Ropelewski and C. L. Brooks III
Molecular Informatics, 2011, 30:896-906.

19. “The class D Beta-lactamase Family: Residues Governing the Maintenance and Diversity of Function” A. Szarecka, K. R. Lesnock, C. Ramirez-Mondragon, B. Y. Chen, H. B. Nicholas Jr. and
T. Wymore*
Protein Engineering, Design and Selection, 2011, 24:801-809.