Computational Investigation of Biomolecular Systems and Processes at Microscopic Level
My research focuses on structure function relationship of biomolecular processes, in particular biological membranes and membrane proteins, 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 a large number of biological systems 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 for its molecular mechanism. My group is involved in development of computational methodologies and their application to diverse biomolecular systems in close collaboration with leading experimental groups.
S. Chen, Y. Zhao, Y. Wang, M. Shekhar, E. Tajkhorshid, and E. Gouaux (2017) Activation and desensitization mechanism of AMPA receptor – TARP complex by cryo-EM. Cell, 170(6): 1234-1246.
B. Verhalen, R. Dastvan, S. Thangapandian, Y. Peskova, H. Koteiche, R. Nakamoto, E. Tajkhorshid, and H. Mchaourab (2017) Energy transduction and alternating access of the mammalian ABC transporter P-glycoprotein. Nature 543: 738-741.
F. Zeng, Y. Chen, J. Remis, M. S. Shekhar, J. C. Phillips, E. Tajkhorshid, and H. Jin (2017) Structural basis of co-translational quality control by ArfA and RF2 bound to ribosome. Nature 541: 554–557.
M. J. Arcario, C. G. Mayne, and E. Tajkhorshid (2017) A membrane-embedded pathway delivers general anesthetics to two interacting binding sites in the Gloeobacter violaceus Ion Channel. J. Biol. Chem. 292: 9480-9492. (Cover Article).
J. V. Vermaas and E. Tajkhorshid (2017) Differential Membrane Binding Mechanics of Synaptotagmin Isoforms Observed at Atomic Detail. Biochemistry 56: 281–293.
J. Vermaas, T. Pogorelov, and E. Tajkhorshid (2017) Extension of the Highly Mobile Membrane Mimetic to Transmembrane Systems through Customized in Silico Solvents. J. Phys. Chem. B, 121: 3764–76.
E. Tajkhorshid and C. Chipot (2017) Tribute to Klaus Schulten. J. Phys. Chem. B, 121: 3203-5.
M. P. Muller, Y. Wang, J. H. Morrissey, and E. Tajkhorshid (2017) Lipid Specificity of the Membrane Binding Domain of Coagulation Factor X. J. Thromb. Haemost. 15: 2005-2016 (Cover Article). PMC5630516
G. T. Tietjen*, J. L. Baylon*, D. Kerr, Z. Gong, J. M. Henderson, C. T. R. Heffern, M. Meron, B. Lin, M. L. Schlossman, E. J. Adams, E. Tajkhorshid*, and K. Y. C. Lee* (2017) Refinement of a structural model of membrane bound Tim1 via combined x-ray reflectivity and unbiased membrane binding simulation. Biophys. J. 113: 1505-1519.
D. Weisz, H. Liu, H. Zhang, S. Thangapandian, E. Tajkhorshid, M. Gross, and H. B. Pakrasi (2017) Structural analysis of Photosystem II: Mass spectrometry-based cross-linking study show that the Psb28 protein binds to cytochrome b559. PNAS 114: 2224-2229.
X. Yu, G. Yang, C. Yan, J. L. Baylon, J. Jiang, H. Fan, G. Lu, K. Hasegawa, H. Okumura, T. Wang, E. Tajkhorshid, S. Li, and N. Yan (2017) Dimeric structure of the uracil:proton symporter UraA provides mechanistic insights into the SLC4/23/26 transporters. Cell Research, 27: 1020-1033.
J. H. Leung, P. Mahinthichaichan, E. Tajkhorshid, A. Ishchenko, V. Cherezov, M. Soltis, B. J. Jackson, C. D. Stout, R. B. Gennis, Q. Zhang, and P. S. Padayatti (2017) Critical role of water molecules in proton translocation by the membrane-bound transhydrogenase. Structure, 25(7): 1111-1119.e3.
A. K.S. Camara, Y. Zhou, P.-C. Wen, E. Tajkhorshid, and W.-M. Kwok (2017) Mitochondrial VDAC1: The Gatekeeper as Potential Therapeutic Target. Frontiers in Physiology 8, 640.
T. Jiang, K. Yu, H. C. Hartzell, and E. Tajkhorshid (2017) Lipids and Ions Traverse the Membrane by the Same Physical Pathway in the nhTMEM16 ScramblaseeLife, in press.
G. Gonzalez-Gutierrez, Y. Wang, G. D. Cymes, E. Tajkhorshid, and C. Grosman (2017) Chasing the open-state structure of pentameric ligand gated ion channels. J. Gen. Physiol. in press.
E. Mansoor, W. Lü, W. Oosterheert, M. Shekhar, E. Tajkhorshid, and E. Gouaux (2016) X-ray structures of human P2X3 receptor define complete gating cycle and antagonist action. Nature 538, 66-71.
T. Jiang, W. Han, M. Maduke, and E. Tajkhorshid (2016) Differential Anion Binding and Proton Coupling in CLC Cl–/H+ Transporters. JACS 138: 3066?3075.
C. M. Khantwal, S. J. Abraham, W. Han, T. Jiang, T. S. Chavan, R. C. Cheng, S. M. Elvington, C. W. Liu, I. I. Mathews, E. Tajkhorshid*, and M. Maduke* (2016) Revealing an outward-facing open conformational state in a CLC Cl/H exchange transporter. eLife 10.7554/eLife.11189.
J. Vermaas, N. Trebesch, C. G. Mayne, S. Thungapandian, M. Shekhar, P. Mahinthichaichan, J. L. Baylon, T. Jiang, Y. Wang, M. P. Muller, E. Shinn, Z. Zhao, P.-C. Wen, and E. Tajkhorshid (2016) Microscopic Characterization of Membrane Transport Function by In Silico Modeling and Simulation. In Gregory A. Voth, editor: Methods in Enzymology, Vol 578, Computational Approaches for Studying Enzyme Mechanism Part B, MIE, UK: Academic Press, 2016, pp. 373-428.