Dr. Subhendu Roy

REPRESENTATIVE LIST OF PUBLICATIONS 15. Directed Evolution Reorganizes the Protein Scaffold to Enable Efficient Catalysis in an Engineered Cytochrome       P450.       Arunima Choudhury, Simran Nisha and Subhendu Roy, Scientific Reports (Under minor revision, 2026). 14. Conformational Gating Governs Regiospecific β-Hydrogen Abstraction in the Biofuel-Producing Fatty Acid       Decarboxylase UndA.       Simran Nisha, Arunima Choudhury and Subhendu Roy, Phys. Chem. Chem. Phys. (Submitted; under review, 2026). 13. Dynamic Metal–Metal Distance Modulation Controls Oxygen Activation in Non-heme Diiron Enzymes.       Simran Nisha,# Arunima Choudhury# and Subhendu Roy, (Submitted; under review (2026) (#Equal                contribution). bioRxiv, DOI: https://doi.org/10.64898/2026.02.02.702239  12. Discovering an Unusual Nature of a Highly Efficient de novo Designer Enzyme Using Multiscale Simulations.       Arunima Choudhury and Subhendu Roy (Manuscripts in Preparation, 2026). 11. High Energy State of Adenylate Kinase Directly Reveals the Role of Conformational Dynamics in the Chemical Step       of Enzyme Catalysis.       Simran Nisha and Subhendu Roy (Manuscripts in Preparation, 2026). 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).