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Jiancong Xu, Ph.d.
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Jiancong Xu Ph.d.

Post-doctoral Research Fellow (2007 - 2009)



  1. Ph.D., Computational Chemistry, University of Utah
  2. M.Sc., Molecular and Cellular Biology, University of Heidelberg, Germany
  3. B.Sc., Biology, Fudan University, Shanghai, China


Jiancong Xu received her M.S in Molecular and Cellular Biology from University of Heidelberg, Germany in 2002 and her Ph.D in Computational Chemistry from the University of Utah in 2007 under the supervision of Prof. Gregory A. Voth. Her graduate work focused on understanding proton translocation and enzymatic reaction mechanism in biological systems. She joined ORNL in September of 2007, and her work aims to apply molecular dynamics, various free energy calculation methods and bioinformatics tools to study the cellulosome assembly and synergy, in particular, the molecular mechanism of interaction and association among scaffolding proteins, cellulosomal enzymes and bacterial cell-surface.







  1. J. Xu, et. al, High-Performance Computer Simulation in the Energy Biosciences, 2009, Journal of Physics: Conference Series, accepted.
  2. J. Xu, M. Crowley and J. C. Smith, Building a Foundation for Structure-Based Cellulosome Design for Cellulosic Ethanol: Insight into Cohesin-Dockerin Complexation from Computer Simulation. 2009, Protein Science, DOI: 10.1002/pro.105.
  3. J. Xu and G. A. Voth, Redox-Coupled Proton Pumping in Cytochrome c Oxidase: Further Insights from Computer Simulation. 2007, Biochimica et Biophysica Acta (BBA) – Bioenergetics 2008, 1777(2):196-201.
  4. J. M. J. Swanson, C. M. Maupin, H. Chen, M. K. Petersen, J. Xu, Y. Wu, and G. A. Voth, Proton Solvation and Transport in Aqueous and Biomolecular Systems: Insights from Computer Simulations. Journal of Physical Chemistry B, 2007, 111, 4300-4314. Feature article.
  5. J. Xu, M. A. Sharpe, Lin, Q, S. Ferguson-Miller and G. A. Voth, Storage of an Excess Proton in the Hydrogen-bonded Network of the D-pathway of Cytochrome c Oxidase: Identification of a Protonated Water Cluster. J. Am. Chem. Soc., 2007, 129, 2910-2913.
  6.  J. Xu and G. A. Voth, Free Energy Profiles for H+ Conduction in the D-pathway of Cytochrome c Oxidase: A Study of the Wild Type and N98D Mutant. Biochimica et Biophysica Acta (BBA) – Bioenergetics, 2006, 1757, 852-859
  7. J. Xu and G. A. Voth, Computer Simulation of Explicit Proton Translocation in Cytochrome c Oxidase: The D-pathway. Proc. Natl. Acad. Sci., 2005, 102(19): 6795-6800. Feature article.
  8. A. L. Tournier, J. Xu and J. C. Smith, Translational Hydration Water Dynamics Drives the Protein Glass Transition. Biophysical Journal, 2003, 85(3): 1871-1875
  9. A. L. Tournier, J. Xu and J. C. Smith. Solvent Caging of Internal Motions in Myoglobin at Low Temperatures. PhysChemComm, 2003, 6(2): 6-8