Emad Tajkhorshid


3009 Beckman Institute
Office: (217) 244-6914

Mail to: Beckman Institute
405 N Mathews Ave
Urbana, IL 61801
Lab Page

Emad Tajkhorshid

Interim Head Department of Biochemistry
J. Woodland Hastings Endowed Chair in Biochemistry
Professor of Pharmacology at the College of Medicine
Professor of Biophysics and Quantitative Biology
Beckman Institute

Research Topics

Computational Biology, Membrane Biology, Protein Dynamics, Protein Structure


B.S. 1989 Tehran University
Ph.D. 2001 University of Heidelberg
Postdoc. 2000-2003 Univ. of Illinois, U-C

Computational Studies of Membrane Proteins and Membrane Associated Phenomena

Membrane proteins are of critical importance for all living cells. They are responsible for exchange of materials and information across cellular membranes, and participate in a wide range of metabolic, regulatory, and sensory mechanisms. My research focuses on structure function relationship of membrane proteins, in particular membrane channels and transporters, and understanding the mechanism of their function using simulation and computational methodologies. Recent advances in structural determination of membrane proteins have resulted in high resolution structures of several membrane proteins that we can use in simulation studies to understand how the architecture of the protein, and specific interactions and dynamics of its building blocks provide the basis of its mechanism of function.

Representative Publications


W. Han, R. Chang, M. Maduke, and E. Tajkhorshid (2014) Water Access Points and Hydration Pathways in the ClC-ec1 H+/Cl Transporters. Proceedings of the National Academy of Sciences USA, 111: 1819-1824. (On The Cover Article)

J. V. Vermaas and E. Tajkhorshid (2014) A Microscopic View of Phospholipid Insertion into Biological Membranes. Journal of Physical Chemistry B, 118: 1754-1764. (Cover Article)

T. Pogorelov, J. V. Vermaas, M. J. Arcario, and E. Tajkhorshid (2014) Partitioning of amino acids into a model membrane: capturing the interface. Journal of Physical Chemistry B, 118: 1481-1492.

R. E. Hulse, J. Sachleben, P.-C. Wen, M. Moradi, E. Tajkhorshid, and E. Perozo (2014) Conformational dynamics at the inner gate of KcsA during activation. Biochemistry (Rapid Report), 53: 2557-2559.

S. Mishra, B. Verhalen, R. A. Stein, P.-C. Wen, E. Tajkhorshid, and H. S. Mchaourab (2014) Conformational Dynamics of the Nucleotide Binding Domains and the Power Stroke of a Heterodimeric ABC Transporter. eLife, 3: e02740

M. Moradi and E. Tajkhorshid (2014) Computational recipe for efficient description of large-scale conformational changes in biomolecular systems. Journal of Chemical Theory and Computation, 10: 2866–2880 PMCID: PMC4089915


C. G. Mayne, J. Saam, K. Schulten, E. Tajkhorshid*, and J. C. Gumbart* (2013) Rapid parameterization of small molecules using the Force Field Toolkit. Journal of Computational Chemistry, 34: 2757–2770. (Cover Article, Top 10 most-accessed article Sept-Nov 2013, Mar-Apr 2014)

M. Moradi and E. Tajkhorshid (2013) Mechanistic picture for conformational transition of a membrane transporter at atomic resolution. Proceedings of the National Academy of Sciences USA, 110: 18916–18921.

J. Li, G. Enkavi, P.-C. Wen, S. A. Shaikh, and E. Tajkhorshid (2013) Transient Formation of Water-conducting States in Membrane Transporters. Proceedings of the National Academy of Sciences USA, 110: 7696-7701. PMCID: PMC3651479

U. K. Eriksson, G. Fischer, R. Friemann, G. Enkavi, E. Tajkhorshid*, and R. Neutze* (2013) Sub-Angstrom resolution x-ray structure details aquaporin-water interactions. Science, 340: 1346-1349.

S. A. Shaikh, J. Li, G. Enkavi, P.-C. Wen, Z. Huang, and E. Tajkhorshid (2013) Visualizing Functional Motions of Membrane Transporters with Molecular Dynamics Simulations. Biochemistry (Current Topic), 52: 569-587. PMCID: PMC3560430

J. L. Baylon, I. Lenov, S. G. Sligar, and E. Tajkhorshid (2013) Characterizing the Membrane-Bound State of Cytochrome P450 3A4: Structure, Depth of Insertion and Orientation. Journal of the American Chemical Society, 135: 8542–8551.

M. Moradi and E. Tajkhorshid (2013) Driven Metadynamics: Reconstructing Equilibrium Free Energies From Driven Adaptive-Bias Simulations. Journal of Physical Chemistry Letters, 4: 1882–1887.

P.-C. Wen, B. Verhalen, S. Wilkens, H. Mchaourab, and E. Tajkhorshid (2013) On the Origin of Large Flexibility of P-glycoprotein in the Inward-Facing State. Journal of Biological Chemistry, 288: 19211-19220.

Complete Publications List