Dr. Subhendu Roy

REPRESENTATIVE LIST OF PUBLICATIONS 13. Understanding the Conformational Dynamics of a Biofuel- producing Metalloenzyme, UndB using Computer          Simulations,       Simran Nisha, Arunima Choudhury and Subhendu Roy, 2024 (Manuscript in Preparation).   12. Origin of catalytic efficiency of a de novo metalloenzyme using multiscale simulations,        Arunima Choudhury and Subhendu Roy, 2024 (Manuscript in Preparation). 11. Deciphering the Catalytically Relevant Conformational Dynamics of Adenylate Kinase       Simran Nisha and Subhendu Roy, 2024 (Manuscript in Preparation). 10. Understanding the Directed Evolution of a Natural-like Efficient Artificial Metalloenzyme,       Anagh Mukherjee and Subhendu Roy, J. Phys. Chem. B 2024, 128, 49, 12122–12132.         DOI: https://doi.org/10.1021/acs.jpcb.4c06994 9. Non-Electrostatic Basis for an Artificial Metalloenzyme Catalysis,     Anagh Mukherjee and Subhendu Roy, bioRxiv, 2024, DOI: https://doi.org/10.1101/2024.02.27.582238   8. 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). 7. 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). 6. 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). 5. 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). 4. Unexpected Mechanism for Formal [2+2] Cycloadditions of Metallacyclocumulenes,     S. Roy and E. D. Jemmis, Curr. Sci. 106, 1249-1254 (2014). 3. 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). 2. 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). 1. 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).