E. Tajkhorshid Publications

  1. E. Tajkhorshid and P. Rashidi-Ranjbar, (1992) Successes of computer-aided molecular design. Iran. J. Chem. Chem. Engineering, 11 (1), 86-100.

  2. A. R. Dehpour, E. Tajkhorshid, N. Radjaee-Behbahani and K. Kheirollahi (1993) Methoxamine-induced rhythmic activity in rabbit annococcygeus muscle. Gen. Pharmacol., 24 (4), 841-845.

  3. A. R. Dehpour, E. Tajkhorshid and N. Radjaee-Behbahani (1994) The role of calcium and alpha-adrenoceptors in contractile response of chick expansor secundariorum muscle to field stimulation. Gen. Pharmacol., 25 (2), 317-323.

  4. A. R. Dehpour, E. Tajkhorshid, A. Alimian and N. Radjaee-Behbahani (1995) Different calcium dependencies of contractile activity of prostatic and epididymal portions of rat vas deferens. Gen. Pharmacol., 26 (3), 633-639.

  5. N. Radjaee-Behbahani, A. R. Dehpour, E. Tajkhorshid and K. Kheirollahi (1996) Clonidine-induced rhythmic activity in rabbit annococcygeus muscle. Gen. Pharmacol., 27 (3), 525-528.

  6. H.-C. Siebert, E. Tajkhorshid, C.-W. v.d. Lieth, R. Kleineidam, S. Kruse, R. Schauer, R. Kaptein, H.-J. Gabius and J. F. G. Vliegenthart (1996) Homology modelling of the small sialidase from Clostridium perfringens: Use of laser photo CIDNP (chemically induced dynamic nuclear polarization) techniques and site-directed mutagenesis to ascertain the reliability of the modeled structures. J. Mol. Model., 2, 272.
    (Full article in pdf)

  7. H.-C. Siebert, E. Tajkhorshid, C.-W. v.d. Lieth, R. Kleineidam, S. Kruse, R. Schauer, R. Kaptein, H.-J. Gabius and J. F. G. Vliegenthart (1996) Knowledge-based homology modelling and experimental determination of amino acid side chain accessibility by the laser photo CIDNP (chemically induced dynamic nuclear polarization) approach in solution: lessons from the small sialidase of Clostridium perfringens. J. Mol. Model., 2, 446-455.
    (Abstract) (Full article in pdf)

  8. E. Tajkhorshid, H.-C. Siebert, M. Burchert, H. Kaltner, G. Kayser, C.-W. von der Lieth, R. Kaptein, J. F. G. Vliegenthart and H.-J. Gabius (1997) A combined molecular modelling and CIDNP study of similarities in the pattern of ligand binding in mammalian and avian galectins. J. Mol. Model., 3 (8), 325-331.
    (Full article in pdf)

  9. I. Yavari, E. Tajkhorshid, D. Nourishargh and S. Balalaie (1997) Semiempirical SCF-MO study of bowl-to-bowl inversion in corannulene and smaller circulenes. THEOCHEM J. Mol. Structure, 393, 163-166.

  10. H.-C. Siebert, R. Adar, R. Arango, M. Burchert, H. Kaltner, G. Kayser, E. Tajkhorshid, C.-W. von der Lieth, R. Kaptein, N. Sharon, J. F. G. Vliegenthart and H.-J. Gabius (1997) Involvement of laser photo CIDNP-reactive amino acid side chains in ligand binding by galctoside-specific lectins in solution. Similarities in the role of tryptophan/tyrosine residues for ligand binding between a plant agglutinin and mammalian/avian galectins and the detection of an influence of single-site mutagenesis on surface presentation of spatially separated residues. Eur. J. Biochem., 249, 27-38.

  11. E. Tajkhorshid, B. Paizs and S. Suhai (1997) Conformational effects on the proton affinity of the Schiff Base in bacteriorhodopsin: a density functional study. J. Phys. Chem. B, 101 (40), 8021-8028.
    (Abstract) (Full article in pdf)

  12. G. Kayser, H.-C. Siebert, M. Burchert, H. Kaltner, E. Tajkhorshid, C.-W. von der Lieth, R. Kaptein, J. F. G. Vliegenthart and H.-J. Gabius (1997) Galectin structures as models for determination of the accuracy of homology modelling- A study using computational calculations and laser photo CIDNP experiments. Eur. J. Cell Biol., 74, 48.

  13. W. Han, E. Tajkhorshid and S. Suhai (1998) Ab initio/molecular mechanics study of active site of free papain and NMA-papain complex. J. Mol. Graph. Model. , 16, 281.

  14. E. Tajkhorshid, K. J. Jalkanen and S. Suhai (1998) A density functional study of the structures and vibrational spectra of the zwitterion L-alanine in the presence of explicit water molecules. J. Phys. Chem. B, 102 (30), 5899-5913.
    (Abstract) (Full article in pdf)

  15. C.-W. von der Lieth, H.-C. Siebert, T. Kozar, M. Burchert, M. Frank, M. Gilleron, H. Kaltner, G. Kayser, E. Tajkhorshid, N. V. Bovin, J. F. G. Vliegenthart and H.-J. Gabius (1998) Lectin ligands: New insights into their conformations and their dynamic behaviour and the discovery of conformer selection by lectins. Acta Anatomica, 161, 91-109.

  16. E. Tajkhorshid and S. Suhai (1999) Dielectric effects due to the protein environment on the structure and proton affinity of the retinal Schiff base. Chem. Phys. Lett., 299, 457-464.

  17. E. Tajkhorshid and S. Suhai (1999) The effect of the protein environment on the structure and charge distribution of the retinal Schiff base in Bacteriorhodopsin. Theoret. Chem. Accounts (Theoret. Chim. Acta), 101/1-3, 180-185..

  18. W. Han, E. Tajkhorshid and S. Suhai (1999) QM/MM study of the active site of free papain and NMA-papain complex. J. Biomolecular Structure and Dynamics, 16(5), 1019-1032.
    (Abstract)

  19. E. Tajkhorshid, B. Paizs and Suhai S. (1999) Role of isomerization barriers in the pKa control of the retinal Schiff base: a density functional study. J. Phys. Chem. B, 103(21), 4518-4527.
    (Abstract) (Full article in pdf)

  20. B. Paizs, E. Tajkhorshid and S. Suhai (1999) Electronic effects on the ground state rotational barrier of the chromophore in bacteriorhodopsin: a molecular orbital study. J. Phys. Chem. B, 103(25), 5388-5395.

  21. E. Tajkhorshid and S. Suhai (1999) Influence of the methyl groups on the structure, charge distribution, and proton affinity of the retinal Schiff base. J. Phys. Chem. B, 103(26), 5581-5590.
    (Abstract) (Full article in pdf)

  22. E. Tajkhorshid, J. Baudry, K. Schulten and S. Suhai (2000) Molecular dynamics study of the nature and origin of retinal's twisted structure in bactriorhodopsin. Biophys. J., 78, 683-693.
    (Abstract)

  23. E. Tajkhorshid and S. Suhai (2000) The dielectric effects of the environment on the the pKa of the retinal Schiff Base and on the stabilization of the ion pair in bacteriorhodopsin. THEOCHEM J. Mol. Structure, 501-502, 297-313.
    (Abstract)

  24. J. Baudry, E. Tajkhorshid, F. Molanr, J. Philips and K. Schulten (2000) Molecular dynamics study of bactetriorhodopsin and the purple membrane. J. Phys. Chem., invited feature article.

  25. E. Tajkhorshid and S. Suhai (2000) A comprehensive molecular orbital study of the retinoic acid isomers and thier model compounds. in preparation.

  26. H. C. Siebert, E. Tajkhorshid and J. Dabrowski (2000) Barriers to rotation around the Csp2-Csp2 bond of the ketoaldehyde enol ether MeC(O)=CH-OEt as determined by 13C NMR and ab initio calculation. in preparation.

  27. E. Tajkhorshid and S. Suhai (2000) The tunning of the pKa of the retinal Schiff base chromophore through the control of the extent of the twist by the the protein environment. in preparation.

  28. E. Tajkhorshid and S. Suhai (2000) Calculation of the vibrational spectra of the protonated and unprotonated species of the retinal Schiff Base. in preparation.

Lectures and Seminars

  1. Developmental Changes of Chick Expansor Secundariorum Muscle Sensitivity to 5- Hydroxytryptamine. (1991) 10th Iranian Congress of Physiology and Pharmacology, Ahwaz, IRAN.

  2. Conformational Analysis of zwitterionic form of L-alanine in aqueous solution. (1996) German Cancer Research Center, Heidelberg, Germany.

  3. Theoretical study of the structure and electronic configuration of the retinoids. (1998) Supercomputing Workshop, German Cancer Research Center, Heidelberg, Germany.

  4. The effect of different structural characteristics of the retinal Schiff base on the isomerization barriers and the pKa of the chromophore. (1998) Beckmann Institue, Univ. Illinois at Urbana-Champaign, Urbana, USA.

  5. Interaction of retinoids with their biological receptive sites. (1999) German Cancer Research Center, Heidelberg, Germany.

  6. The central role of the retinal Schiff base in the photoabsorption and protn transfer activities of bacteriorhodopsin. (2000) University of Paderborn, Paderborn, Germany.

  7. Theoretical study of the interaction of the chromophore and protein environemnt in bacteriorhodopsin. (2000) Workshop on Theoretical studies of biological function of molecules with focus on rhodopsin family of proteins, University of Paderborn, Paderborn, Germany.

Abstracts

  1. Tajkhorshid E. and Dehpour A. R. (1991) Adrenoceptors in the Chick Expansor Secundariorum Muscle. 10th Iranian Congress of Physiology and Pharmacology, p 20, Ahwaz, IRAN.

  2. Tajkhorshid E. and Dehpour A. R. (1991) Developmental Changes of Chick Expansor Secundariorum Muscle Sensitivity to 5- Hydroxytryptamine. 10th Iranian Congress of Physiology and Pharmacology, p 199, Ahwaz, IRAN.

  3. Mahmoudian M., Habibi B., Tajkhorshid E. and Pazoki H. (1992) Computer-Aided Modelling of Active Sites of Enzymes. 1st Seminar of Medical Engineering, p 34, Mazandaran, IRAN.

  4. Tajkhorshid E. and Mahmoudian M. (1993) QSAR Analysis of Benzazepinone Calcium Channel Blockers. 11th Iranian Congress of Physiology and Pharmacology, p 230: Tabriz, IRAN.

  5. Tajkhorshid E., Mahmoudian M. and Khodaverdy D. (1994) A quantum chemical study and QSAR analysis of dopamine-beta- hydroxylase inhibitors using PM3 method. 1st Electronic Computational Chemistry Conference, Internet.

  6. Tajkhorshid E. and Mahmoudian M. (1995) Computer-aided modelling of calciseptin, a calcium channel blocker toxin. 3rd National Meeting of Pakistan Society of Biochemistry, Lahore, Pakistan.

  7. Radjaee-Behbahani N. and Tajkhorshid E. (1995) Biochemical Monitoring of the effect of serotonergic system on cholinergic activity of different parts of rat brain. 3rd National Meeting of Pakistan Society of Biochemistry, Lahore, Pakistan.

  8. Tajkhorshid E. and Radjaee-Behbahani N. (1995) Computer-aided modelling of calciseptin, a polypeptide ligand specific for L-type calcium channels. Workshop on Protein-Ligand Interaction: Theoretical approaches, European Molecular Biology Laboratory; EMBL, Heidelberg, Germany.

  9. Tajkhorshid E. and Mahmoudian M. (1995) Homology based Modelling of 3D structure of calciseptin, a calcium channel blocker toxin. 12th Iranian Congress of Physiology and Pharmacology, Tehran, IRAN.

  10. Tajkhorshid E., Siebert H.-C., Lieth C.-W. v.d., Kleineidam R., Kruse S., Schauer R., Kaptein R., Gabius H.-J. and Vliegenthart J. F. G. (1996) Homology Modelling of the small sialidase from Clostridium perfringens: Use of Laser photo CIDNP (chemically induced dynamic nuclear polarization) techniques and site-directed mutagenesis to ascertain the reliability of the modeled structures. 10th Molecular Modelling Workshop, Darmstadt, Germany.

  11. Tajkhorshid E., Siebert H.-C., Lieth C.-W. v.d., Kleineidam R., Kruse S., Schauer R., Kaptein R., Gabius H.-J. and Vliegenthart J. F. G. (1996) Homology Modelling of the small sialidase from Clostridium perfringens: Use of Laser photo CIDNP (chemically induced dynamic nuclear polarization) techniques and site-directed mutagenesis to ascertain the reliability of the modeled structures. 2nd Electronic Glycoscience Conference, Internet.

  12. Siebert H.-C., Tajkhorshid E., Burchert M., Kaltner H., Kayser G., von der Lieth C.-W., Kaptein R., Vliegenthart J. F. G. and Gabius H.-J. (1996) Involvement of laser photo CIDNP-reactive amino acid side chains in ligand binding by galactoside-specific lectins in solution. Similarities in the role of aromatic amino acid residues for ligand binding in mammalian and avian galectins. Giessen, Germany.

  13. Tajkhorshid E., Siebert H.-C., Burchert M., Kaltner H., Kayser G., von der Lieth C.-W., Kaptein R., Vliegenthart J. F. G. and Gabius H.-J. (1997) A combined molecular modelling and CIDNP study of similarities in the pattern of ligand binding in mammalian and avian galectins. 11th Molecular Modelling Workshop, Darmstadt, Germany.

  14. Tajkhorshid E., Siebert H.-C., Andre S., van Rooijen J. J. M., von der Lieth C.-W., Kaptein R., Vliegenthart J. F. G. and Gabius H.-J. (1997) Comparison between intact and desialylated human serum amyloid P component by laser photo CIDNP technique and molecular modelling methods. 9th European Carbohydrate Symposium, Utrecht, Netherlands. The winner of the best poster award of the 2nd day poster session.

  15. Tajkhorshid E., Paizs B. and Suhai S. (1997) Conformational effects on the proton affinity of the schiff base in bacteriorhodopsin: A density functional study. International Discussion Meeting "Hydrogen Transfer: Experiment and Theory", Berlin, Germany.

  16. Tajkhorshid E., Paizs B. and Suhai S. (1997) Calculation of torsional barrier to rotation of the double bond in the conjugated Schiff base structures. Model(l)ing '97, Erlangen, Germany.

  17. Tajkhorshid E. and Suhai S. (1998) The Effect of the protein environment on the structure and charge distribution of the retinal Schiff base in bacteriorhodopsin. Computational Chemistry and the Living World, Chambery, France.

  18. E. Tajkhorshid, J. Baudry, K. Schulten and S. Suhai (1999) Molecular dynamics study of the nature and the origin of the twisted structure of the retinal chromophore in bactriorhodopsin. Workshop on Electronic and structural dynamics of light-induced processes in bacteriorhodopsin, Lausanne, Switzerland.