Rajeev Prabhakar

2008

24. Insights into the Mechanism of Methionine Oxidation Catalyzed by Metal (Cu2+, Zn2+ and Fe3+) - Amyloid Beta (Aβ) Peptide Complexes: A Computational Study.
A. Barman, W. Taves, and Rajeev Prabhakar, Journal of Computational Chemistry 2008, in press.

23. Modeling the self-assembly dynamics of macromolecular protein aggregates underlying neurodegenerative disorders.
Z. Zhao, R. Singh, A. Barman, N. F. Johnson, and Rajeev Prabhakar Computational and Theoretical Nanoscience 2008, in press.

22. Comparative Molecular Dynamics Studies of Wild-Type and oxidized forms of Full-Length Alzheimer Amyloid β-Peptides Aβ(1-40) and Aβ(1-42).
L. Triguero, R. Singh and Rajeev Prabhakar, Journal of Physical Chemistry B 2008, 112, 7123-7131.

21. A Molecular Dynamics Study to Investigate the Effect of Chemical Substitutions of Methionine35 on the Secondary Structure of the Amyloid Beta (Aβ(1-42)) Monomer in Aqueous Solution 
L. Triguero, R. Singh and Rajeev Prabhakar, Journal of Physical Chemistry B 2008,112, 2159-2167.

20. Insights into the Mechanism of H2O2-based Olefin Epoxidation Catalyzed by the Lacunary [g-(SiO4)W10O32H4]4- and di-V-substituted-g-Keggin [g-1,2 -H2SiV2W10O40]4- Polyoxometalates. A Computational Study
Rajeev Prabhakar, K. Morokuma, Y. V. Geletii, C. L. Hill, D. G. Musaev, Computational Modeling for Homogenous and Enzymatic Catalysis. Ed. D. G. Musaev and K. Morokuma, Wiley-VCH Verlag GmbH & Co. 2008, 1-24.

19. Computational Insights into the Structural Properties and Catalytic Functions of Selenoprotein Glutathione Peroxidase (GPx)
Rajeev Prabhakar, K. Morokuma, D. G. Musaev, Computational Modeling for Homogenous and Enzymatic Catalysis. Ed. D. G. Musaev and K. Morokuma, Wiley-VCH Verlag GmbH & Co. 2008, 215-229.

2007

18. Parameter Calibration of Transition metal element for the Spin Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co and Ni. G. Zheng, H. Witek, P. Bobadova-Parvanova, S. Irle, D. G. Musaev, Rajeev Prabhakar, K. Morokuma, M. Lundberg, M. Elstner, V. Köhler, T. Frauenheim. Journal of Chemical Theory and Computation 2007, 3(4), 1349-1367.

2006

17. Peroxinitrite Reductase Activity of Selenoprotein Glutathione Peroxidase (GP x): A Density Functional Study
Rajeev Prabhakar, K. Morokuma, and D. G. Musaev Biochemistry 2006, 45 (22), 6967-6977.

16. Insights into the Mechanism of Selective Olefin Epoxidation Catalyzed by [gama-(SiO 4)W 10O 32H 4] 4-. A Computational Study Rajeev Prabhakar, K. Morokuma, Craig L. Hill and D. G. Musaev Inorganic Chemistry 2006, 45:5703-5709.

15. Is Protein Surrounding the Active-Site Critical for Hydrogen Peroxide Reduction by Selenoprotein Glutatione Peroxidase (GPx)? An ONIOM Study
Rajeev Prabhakar, T. Vreven, M. J. Frisch, K. Morokuma, and D. G. Musaev
J. Phys. Chem.B 2006, 110, 13608-13613.
 
14. A DFT Study of the Mechanism of Ni Superoxide Dismutase (NiSOD): Role of the Active Site Cysteine-6 Residue in the Oxidative Half-Reaction
Rajeev Prabhakar, K. Morokuma, and D. G. Musaev J. Comp. Chem.2006, 27:1438-1445.

2005

13. A Density Functional Theory (DFT) study of the spin forbidden dioxygen activation in Monoamine Oxidase B (MAO B)
Rajeev Prabhakar, M. Li, D. G. Musaev, K. Morokuma, and D. E. Edmondson Flavins and Flavoproteins 2005, 127-131.

12. Elucidation of the Mechanism of Selenoprotein Glutathione Peroxidase (GPx) Catalyzed Hydrogen Peroxide Reduction by two Glutathione Molecules: A Density Functional Study
Rajeev Prabhakar, T. Vreven, K. Morokuma, and D. G. Musaev Biochemistry2005, 44(35) 11864-11871.

11. A Comparative Study of Various Computational Approaches in Calculating the Structure of Pyridoxal 5 ’– Phosphate (PLP) Dependent beta-Lyase Protein. The Importance of Protein Environment
Rajeev Prabhakar , K. Morokuma, and D. G. Musaev Journal of Comp.Chem.2005, 26(5) 443-446.

2004

10. Does the Active Site of Mammalian Glutathione Peroxidase (GPx) Contain Water
Molecules? An ONIOM Study
Rajeev Prabhakar, D. G. Musaev, I. V. Khavrutskii, and K. Morokuma J. Phys.Chem.B2004, 108(34), 12643-12645.

9. A DFT study of the Mechanism for the biogenesis of cofactor topaquinone (TPQ) in Copper Amine Oxidases (CAOs)
Rajeev Prabhakar and Per E.M. Siegbahn J. Am. Chem. Soc.2004, 107(16); 3944 -3953.

8. Spin transition during H 2O 2 formation in the Oxidative Half-Reaction of Copper amine Oxidases (CAOs)
Rajeev Prabhakar, Per E.M. Siegbahn, Boris F. Minaev and Hans Ågren J. Phys. Chem.B2004, 108, 13882-13892.

2003

7. A Theoretical study of the dioxygen activation by Glucose Oxidase (GO) and Copper Amine Oxidases (CAO)
Rajeev Prabhakar, Per E.M. Siegbahn, Boris F. Minaev BIOCHIMICA ET BIOPHYSICA ACTA (BBA) 2003, 1647, 173-178.

6. A Comparison of the Mechanism for the Reductive Half-Reaction Between Pea Seedling and Other Copper Amine Oxidases (CAO's)
Rajeev Prabhakar and Per E.M. Siegbahn J. Comp. Chem.2003, 24, 1599-1609.

5. A Theoretical study of the Mechanism for the Oxidative Half-Reaction of Copper Amine Oxidases (CAO)
Rajeev Prabhakar and Per E.M. Siegbahn J. Phys. Chem.B2003, 107, 3944-3953.

2002

4. Activation of Triplet Dioxygen by Glucose Oxidase: Spin-Orbit Coupling in the Superoxide Ion
Rajeev Prabhakar, Per E.M. Siegbahn, Boris F. Minaev and Hans Ågren
J. Phys. Chem. B 2002, 106(14), 3742-3750.

2001

3. A theoretical study of the Mechanisms of the Reductive Half-Reaction of Pea seedling amine Oxidase (PSAO)
Rajeev Prabhakar and Per E.M. Siegbahn J. Phys. Chem. B2001, 105(19), 4400-4408.