Faculty of Chemistry and Pharmacy

Sofia University, Bulgaria

Full Professor

Email: t.dudev@chem.uni-sofia.bg

Research fields:

Computational Chemistry/Biochemistry

Molecular Modeling

Vibrational Spectroscopy

Qualifications

2015 D.Sc., Faculty of Chemistry and Pharmacy, Sofia University, Bulgaria

1989 Ph.D., Faculty of Chemistry, Sofia University, Bulgaria

1984 M.Sc., Faculty of Chemistry, Sofia University, Bulgaria

Publications (Selected)

1. T. Dudev, B. Musset, D. Morgan, V.V. Cherny, S.M.E. Smith, K. Mazmanian, T.E. DeCoursey and C. Lim, “Selectivity Mechanism of the Voltage-gated Proton Channel, HV1”, Sci. Rep.5 (2015) 10320.
2. T. Dudev and C. Lim, “Ion Selectivity in the Selectivity Filters of Acid-Sensing Ion Channels”, Sci. Rep.5 (2015) 7864.
3. T. Dudev, M. Devereux, M. Meuwly, C. Lim,J.-P. Piquemal and N. Gresh, “Quantum-Chemistry Based Calibration of the Alkali MetalCation Series (Li+-Cs+) for Large-Scale PolarizableMolecular Mechanics/Dynamics Simulations”, J. Comp. Chem.36 (2015) 285-302.
4. T. Dudev and C. Lim, “Competition among Metal Ions for Protein Binding Sites: Determinants of Metal Ion Selectivity in Proteins”, Chem. Rev. 114(2014) 538-556.
5. D. Meffre, J. Grenier, S. Bernard, F. Courtin, T. Dudev, G.G. Shackleford, M. Jafarian-Tehrani and C. Massaad, “Wnt and Lithium: a Common Destiny in the Therapy of Nervous System Pathologies?”,Cell. Mol. Life Sci.71 (2014) 1123-1148.
6. T. Dudev and C. Lim, “Ion Selectivity Strategies of Sodium Channel Selectivity Filters”, Acc. Chem. Res.47 (2014) 3580-3587.
7. C.S. Babu, Y.-M. Lee, T. Dudev and C. Lim, “Modeling Zn2+ Release from Metallothionein”, J. Phys. Chem. A118 (2014) 9244-9252.
8. T. Dudev, “Modeling Metal Binding Sites in Proteins by Quantum Chemical Calculations”, Comp. Chem. 2 (2014) 19-21.
9. T. Dudev and C. Lim, “Evolution of Eukaryotic Ion Channels: Principles Underlying the Conversion of Ca2+-Selective to Na+-Selective Channels”, J. Am. Chem. Soc. 136 (2014) 3553-3559.
10. T. Dudev and C. Lim, “Importance of Metal Hydration on the Selectivity of Mg2+ vs. Ca2+ in Magnesium Ion Channels”, J. Am. Chem. Soc.135 (2013) 17200-17208.
11. C.S. Babu, T. Dudev and C. Lim, “Differential role of the protein matrix on the binding of a catalytic aspartate to Mg2+ vs. Ca2+: Application to Ribonuclease H”, J. Am. Chem. Soc. 135 (2013) 6541-6548.
12. T. Dudev and C. Lim, “Competition among Ca2+, Mg2+, and Na+ for Model Ion Channel Selectivity Filters: Determinants of Ion Selectivity”, J. Phys. Chem. B 116 (2012) 10703‐10714.
13. T. Dudev and C. Lim, “Why Voltage‐Gated Ca2+ and Bacterial Na+ Channels with the Same EEEE Motif in Their Selectivity Filters Confer Opposite Metal Selectivity”, Phys. Chem. Chem. Phys. 14 (2012) 12451‐12456.
14. T. Dudev and C. Lim, “The Effect of Metal Binding on the Characteristic Infrared Band Intensities of Ligands of Biological Interest”, J. Mol. Struct. 1009 (2012) 83‐88.
15. T. Dudev and C. Lim, “Competition Between Li+ and Mg2+ in Metalloproteins. Implications for Lithium Therapy”, J. Am. Chem. Soc. 133 (2011) 9506‐9515.
16. T. Dudev and C. Lim, “Factors Controlling the Mechanism of NAD+ NonRedox Reactions”, J. Am. Chem. Soc. 132 (2010) 16533‐16543.
17. T. Dudev and C. Lim, ”Factors Governing the Na+ vs K+ Selectivity in Sodium Ion Channels”, J. Am. Chem. Soc. 132 (2010) 2321‐2332.
18. T. Dudev and C. Lim, ”Metal Binding Affinity and Selectivity of Nonstandard Natural Amino Acid Residues from DFT/CDM Calculations”, J. Phys. Chem. B 113 (2009) 11754‐11764.
19. T. Dudev and C. Lim, “Determinants of K+ vs. Na+ Selectivity in Potassium Channels”, J. Am. Chem. Soc. 131 (2009) 8092‐8101.
20. T.‐Y. Yang, T. Dudev and C. Lim, “Mononuclear versus Binuclear Metal Binding Sites: Metal Binding Affinity and Selectivity from PDB Survey and DFT/CDM Calculations”, J. Am. Chem. Soc. 130 (2008) 3844‐3852.
21. T. Dudev and C. Lim, “All‐Electron Calculations of the Nucleation Structures in Metal‐Induced Zinc‐Finger Folding: Role of the Peptide Backbone”, J. Am. Chem. Soc. 129 (2007) 12497‐12504.
22. T. Dudev and C. Lim, “Competition between Protein Ligands and Cytoplasmic Inorganic Anions for the Metal Cation: A DFT/CDM Study”, J. Am. Chem. Soc. 128 (2006) 10541‐10548.
23. M. Dudev, J. Wang, T. Dudev and C. Lim, “Factors Governing the Metal Coordination Number in Metal Complexes from Cambridge Structural Database Analysis”, J. Phys. Chem. B 110 (2006) 1889‐1895.
24. T. Dudev and C. Lim, “A DFT/CDM Study of Metal‐Carboxylate Interactions in Metalloproteins: Factors Governing the Maximum Number of Metal‐bound Carboxylates”, J. Am. Chem. Soc. 128 (2006) 1553‐1561.
25. T. Dudev, L‐Y. Chang and C. Lim, “Factors Governing the Substitution of La3+ for Ca2+ and Mg2+ in Metalloproteins: A DFT/CDM Study”, J. Am. Chem. Soc. 127 (2005) 4091‐4103.

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Last Updated: July, 2015.