个人简介

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

研究领域

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.

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.

近期论文

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Doshi U., Hamelberg D., (2014). Achieving Rigorous Accelerated Conformational Sampling in Explicit Solvent. Journal of Physical Chemistry Letters, 5, 1217–1224 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 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 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 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