Dr. Subhendu Roy

REPRESENTATIVE LIST OF PUBLICATIONS 1. Understanding the Directed Evolution of an Artificial Metalloenzyme using Multiscale Simulations,     Anagh Mukherjee and Subhendu Roy*, 2023 (Manuscript in Preparation).   2. Deciphering the Enigmatic Oxygen (O2) Activation Mechanism at the Active Site of a Membrane-bound diiron Enzyme       using Multiscale Simulations,     Anagh Mukherjee and Subhendu Roy*, 2023 (Manuscript in Preparation). 3. Catalytic Mechanism of Salicylate Dioxygenase: QM/MM Simulations Reveal the Origin of Unexpected     Regioselectivity of the Ring Cleavage,     S. Roy* and J. Kästner*, Chem. Eur. J. 23, 8949-8962 (2017) (*Corresponding Author). 4. Origin of the Non-Arrhenius Behavior of the Rates of Enzymatic Reactions,     S. Roy, P. Schopf and A. Warshel, J. Phys. Chem. B, 121, 6520-6526 (2017). 5. Synergistic Substrate and Oxygen Activation in Salicylate Dioxygenase Revealed by     QM/MM Simulations,     S. Roy and J. Kästner, Angew. Chem. Int. Ed. 55, 1168-1172 (2016). 6. Metallacyclocumulenes: A Theoretical Perspective on the Structure, Bonding and Reactivity,     S. Roy, U. Rosenthal and E. D. Jemmis, Acc. Chem. Res. 47, 2917-2930 (2014). 7. Unexpected Mechanism for Formal [2+2] Cycloadditions of Metallacyclocumulenes,     S. Roy and E. D. Jemmis, Curr. Sci. 106, 1249-1254 (2014). 8. Theoretical Evidence of the Stabilization of an Unusual Four-Membere Metallacycloallene by a Transition Metal                Fragment,     S. Roy, E. D. Jemmis, A. Schulz, T. Beweries and U. Rosenthal, Angew. Chem. Int. Ed. 51, 5347-5350 (2012). 9. Reactions of Titanocene Bis(trimethylsilyl)acetylene Complexes with Carbodiimides: An Experimental and Theoretical      Study of Complexation versus C−N Bond Activation,     M. Haehnel, M. Ruhmann, O. Theilmann, S. Roy, T. Beweries, P. Arndt, A Spannenberg, A. Villinger, E. D. Jemmis, A.        Schulz and U. Rosenthal, J. Am. Chem. Soc. 134, 15979−15991 (2012). 10. Reactions of Group 4 Metallocene Alkyne Complexes with Carbodiimides: Experimental and Theoretical Studies of            the Structure and Bonding of Five-Membered Hetero-Metallacycloallenes,       K. Kaleta, M. Ruhmann, O. Theilmann, T. Beweries, S. Roy, P. Arndt, A. Villinger, E. D. Jemmis, A. Schulz and U.              Rosenthal, J. Am. Chem. Soc. 133, 5463-5473 (2011).