Home Department: Physics

Email Address: shahoei2@illinois.edu



  • Molecular Modeling and Simulation of Biomolecular Systems
  • Enhanced Sampling Techniques
  • Free Energy Calculations
  • Protein-Small Molecule Interactions
  • Computer-Aided Drug Discovery
  • Membrane Biophysics
  • Statistical Mechanics


  • R. Shahoei and E. Tajkhorshid (2020) Menthol binding to the human α4β2 nicotinic acetylcholine receptor, facilitated by its strong partitioning in membrane. J. Phys. Chem. B, 124(10): 1866-1880
  • J. Yu, H. Zhu, R. Lape, T. Greiner, R. Shahoei, Y. Wang, J. Du, W. Lü, E. Tajkhorshid, L. Sivilotti, and E. Gouaux (2019) Mechanism of gating and partial agonist action in the glycine receptor. Available on bioRχiv
  • B. J. Henderson, S. Grant, B. W. Chu, R. Shahoei, S. M. Huard, S. S. M. Saladi, E. Tajkhorshid, D. A. Dougherty, H. A. Lester (2018) Menthol stereoisomers exhibit different effects on α4β2 nAChR upregulation and dopamine neuron spontaneous firing. eNeuro.0465-18.2018
  • A. Chakravarti, K. Selvadurai, R. Shahoei, H. Lee, S. Fatma, E. Tajkhorshid, and R. Huang (2018) Reconstitution and substrate specificity of the antiviral radical SAM enzyme viperin. J. Biol. Chem., 293(36): 14122-14133
  • S. Maji, R. Shahoei, K. Schulten, and J. Frank (2017) Quantitative characterization of domain motions in molecular machines. J. Phys. Chem. B, 121(15): 3747-3756

Curriculum Vitae

  • For more information, please see my CV and resume.