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Donald Hamelberg

Associate Professor/ Associate Chair / Grad. Director

Georgia State University, Ph.D. (2001)
University of Illinois, Chicago, Postdoctoral Research Fellow (2001-2003)
Howard Hughes Medical Institute and University of California, San Diego, Postdoctoral Research Fellow (2003-2005)


Computational Chemistry, Biophysical Chemistry


Research Interests:

The research in our group focuses on the application and development of theoretical and computational methods with the intent of gaining an in-depth understanding of biomolecular switches. The research in our laboratory seeks to decipher the underlying principles governing cell signaling mechanisms and biomolecular interactions involving proteins and RNAs. In these endeavors, we use simulation-based approaches, and related statistical mechanics, classical and quantum mechanical methods, as a complementary tool to experiments.




Representative Publications

  1. Doshi U., Hamelberg D., (2014). Achieving Rigorous Accelerated Conformational Sampling in Explicit Solvent. Journal of Physical Chemistry Letters, 5, 1217–1224
  2.  McGowan L. C., Hamelberg D., (2013). Conformational Plasticity of an Enzyme during Catalysis: Intricate Coupling between Cyclophilin A Dynamics and Substrate Turnover. Biophysical Journal, 104, 216-226
  3.  Doshi U., Hamelberg D., (2012). Improved Statistical Sampling and Accuracy with Accelerated Molecular Dynamics on Rotatable Torsions. Journal of Chemical Theory and Computation, 8, 4004–4012
  4.  Tork-Ladani S., Hamelberg D., (2012). Entropic and Surprisingly Small Intramolecular Polarization Effects in the Mechanism of Cyclophilin A. Journal of Physical Chemistry B, 116, 10771–10778
  5. Doshi U., McGowan L. C., Tork-Ladani S., Hamelberg D., (2012). Resolving the complex role of enzyme conformational dynamics in catalytic function. Proceedings of the National Academy of Sciences of the United States of America, 109, 5699-5704