Dr. Obaidur Rahaman


Institute of Structural Mechanics
Bauhaus-Universität Weimar
Marienstraße 15
99423 Weimar


                PhD in Physical Chemistry (University of Delaware)

            B. Tech. in Engineering Physics (Indian Institute of Technology, Bombay)

Research interests


  • Lithium Ion Batteries
  • Quantum chemistry (DFT)
  • Force field development
  • Thermophilic proteins



  • Rahaman O., Mortazavi B. and Rabczuk T., A first-principles study on the effect of oxygen content on the structural and electronic properties of silicon suboxide as an anode material for Lithium Ion Batteries, The Journal of Power Sources, 307, 657-664 (2016) (Opens external link in new windowread
  • Rahaman O., Kalimeri M., Melchionna S., Hénin J. and Sterpone F., Role of internal water on protein thermal stability: The case of homologous G domains,  J. Phys. Chem. B., 119(29), 8939-8949 (2015)
  • Rahaman O., Doren D. J. and Di Toro D. M., QM estimation of Abraham hydrogen bond parameters using 1:1 donor acceptor complexes, Journal of Physical Organic Chemistry 27 (10), 783-793 (2014)
  • Kalimeri M., Rahaman O., Melchionna S. and Sterpone F., How conformational flexibility stabilizes the hyperthermophilic elongation factor G-domain, J. Phys. Chem. B., 117 (44), 13775-13785 (2013)
  • Rahaman O., Melchionna S., Laage D. and Sterpone F., The effect of protein composition on hydration dynamics, Phys. Chem. Chem. Phys., 15, 3570-3576 (2013)
  • Rahaman O., Estrada T. P., Doren D. J., Taufer M., Brooks C. L., III and Armen R.S., Evaluation of Several Two-Step Scoring Functions Based on Linear Interaction Energy, Effective Ligand Size, and Empirical Pair-Potentials for Prediction of Binding Geometry and Free Energy, J. Chem. Inf. Model., 51 (9), 2047-2065 (2011) (Opens external link in new windowread)  
  • Rahaman O., Duin A.C.T., Goddard W. A. and Doren D. J., Development of a ReaxFF reactive force field for glycine: Application to solvation effect and tautomerization, J. Phys. Chem. B.,115 (2), 249-261 (2011)
  • Duin A.C.T., Bryantsev V., Diallo M.S., Goddard W. A., Rahaman O., Doren D. J., Raymand, D. and Hermansson, K., Development and validation of a ReaxFF reactive force field for Cu-cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases, J. Phys. Chem. A. 114 (35), 9507-9514 (2010)
  • Rahaman O., Duin A.C.T., Bryantsev V., Mueller J., Solares S. D., Goddard W. A. and Doren D. J., Development of a ReaxFF reactive force field for aqueous chloride and copper chloride interaction, J. Phys. Chem. A. 114 (10), 3556-3568 (2010)
  • Davis J. E., Rahaman O. and Patel S., Molecular Dynamics Simulations of a DMPC Bilayer Using Non Additive Interaction Models, Biophysical Journal. 96, 385-402. (2009)
  • Santra M.K., Banerjee A., Rahaman O., Panda D., Unfolding pathways of human serum albumin: evidence for sequential unfolding and folding of its three domains, Int. J. Biol. Macromol. 37, 200–204. (2005)
  • Santra M.K., Banerjee A., Krishnakumar S.S., Rahaman O., Panda D., Multiple-probe analysis of folding and unfolding pathways of human serum albumin, Eur. J. Biochem. 271, 1789 – 1797. (2004)