Computational
Chemistry
Lab
Publications
9. Overview of Transition Metal Catalyzed Multicomponent Reactions Based on Trapping of Allylic Electrophiles. K. Gupta‡, M. S. Harariya‡, A. Tyagi‡, G. Jindal, Chem. Cat. Chem. 2023 (in press).
[‡ These authors contributed equally to this work.]
5. Oxidized Bridged Carbenoids as Viable Intermediates in a Fe(III) Catalyzed C–H Insertion Reaction. R. Balhara, M. Das, G. Jindal, Chem. Eur. J. 2023, e202300763.
4. Revisiting the Burden Borne by Fumarase: Enzymatic Hydration of an Olefin. A. Bellur‡, S. Das‡, V. Jayaraman, S. Behera, A. Suryavanshi, S. Balasubramanian, P. Balaram, G. Jindal, H. Balaram, Biochemistry 2023, 62, 476–493.
[‡ These authors contributed equally to this work.]
3. Does an Enol Pathway Preclude High Stereoselectivity in Iron Catalyzed Indole C–H Functionalization via Carbene Insertion? R. Balhara, G. Jindal, J. Org. Chem. 2022, 87, 7919-7933.
2. DFT Study on Ir-Quinoid Catalyzed C–H Functionalization: New Radical Reactivity or Direct Carbene Transfer? N. Manoj, G. Jindal, Chem. Commun. 2021, 57, 11370.
1. A Computational Approach to Understand the Role of Metals and Axial Ligands in Artificial Heme Enzymes Catalyzed C–H Insertion. R. Balhara, R. Chatterjee, G. Jindal, Phys. Chem. Chem. Phys. 2021, 23, 9500.
Collaborations within IISc
5. Catalytic Enantioselective de novo Construction of Chiral Arenes through Desymmetrizing Oxidative [4+2]-Cycloaddition. Ghosh, B.; Harariya, M.S.; Mukherjee, S. Angew. Chem. Int. Ed. 2022, 61, e202204523.
4. Aryne Three-Component Coupling Involving CSâ‚‚ for the Synthesis of S-Aryl Dithiocarbamates. Bhattacharjee, S.; Deswal, S.; Manoj, N.; Jindal, G.; Biju, A. T. Org. Lett. 2021, 23, 9083-9088.
3. NHC-Catalyzed Desymmetrization of N-Aryl Maleimides Leading to the Atroposelective Synthesis of N-Aryl Succinimides. Barik, S.; Shee, S.; Das, S.; Gonnade, R. G.; Jindal, G.; Mukherjee, S.; Biju, A. T. Angew. Chem. Int. Ed. 2021, 60, 12264-12268.
2. Catalytic Enantioselective Desymmetrizing Fischer Indolization through Dynamic Kinetic Resolution. Ghosh, B.; Balhara, R.; Jindal, G; Mukherjee, S. Angew. Chem. Int. Ed. 2021, 60, 9086-9092.
1. N-Heterocyclic Carbene-Catalyzed Formal [6+2] Annulation Reaction via Cross-Conjugated Aza-Trienolate Intermediates. Balanna, K.; Madica, K.; Mukherjee, S.; Ghosh, A.; Poisson, T.; Besset, T.; Jindal, G.; Biju, A. T. Chem. Eur. J. 2020, 26, 818-822.
Publications
prior to IISc
14. Exploring the Challenges of Computational Enzyme Design by Destroying and Rebuilding the Active Site of Dehalogenase. Jindal, G.; Slánská, K.; Kolev, V.; Damborsky, J.; Prokop, Z.; Warshel, A. Proc. Natl. Acad. Sci. U. S. A. 2019, 116, 389.
13. Exploring the Mechanism and Stereoselectivity in Chiral Cinchona Catalyzed Hetero-dimerization of Ketenes. Bhaskararao, B.; Jindal, G.; Sunoj, R. B. J. Org. Chem. 2017, 82, 13449.
12. Misunderstanding the Preorganization Concept can lead to Confusions about the Origin of Enzyme Catalysis. Jindal, G.; Warshel, A. Proteins 2017, 85, 2157.
11. Exploring the Drug Resistance of HCV Protease. Jindal, G.; Mondal, D.; Warshel, A. J. Phys. Chem. B 2017, 121, 6831.
10. Exploring the Development of Ground-State Destabilization and Transition-State Stabilization in Two Directed Evolution Paths of Kemp Eliminases. Jindal, G.; Ramachandran, B.; Bora, R.; Warshel, A. ACS Catal. 2017, 7, 3301.
9. Exploring the Dependence of QM/MM Calculations of Enzyme Catalysis on the Size of the QM Region. Jindal G.; Warshel, A. J. Phys. Chem. B 2016, 120, 9913.
8. Deciphering the Origin of Stereoinduction in Cooperative Asymmetric Catalysis Involving Pd(II) and a Chiral Bronsted Acid. Jindal G.; Sunoj, R. B. Org. Lett. 2015, 17, 2874.
7. Mechanistic Insights on Cooperative Catalysis through Computational Quantum Chemical Methods. Jindal, G.; Kisan, H. K.; Sunoj, R. B. ACS Catal. 2015, 5, 480.
6. On the Importance of Ligand Exchanges in Pd(II)-Brønsted Acid Cooperative Catalytic Approach to Spirocyclic Rings. Jindal, G.; Sunoj, R. B. J. Am. Chem. Soc. 2014, 136, 15998.
5. Axially Chiral Imidodiphosphoric Acid Catalyst for Asymmetric Sulfoxidation Reaction: Insights on Asymmetric Induction. Jindal, G.; Sunoj, R. B. Angew. Chem. Int. Ed. 2014, 53, 4432.
4. Mechanistic Insights on Cooperative Asymmetric Multicatalysis using Chiral Counterions. Jindal, G.; Sunoj, R. B. J. Org. Chem. 2014, 79, 7600.
3. Transition State Modeling in the Rational Design of Catalysts for Asymmetric Diamination Reactions. Jindal, G.; Sunoj, R. B. Org. Biomol. Chem. 2014, 12, 2745.
2. Mechanistic Insights into the Role of Chiral Ligands in Asymmetric Diamination Reactions. Jindal, G.; Sunoj, R. B. Chem. Eur. J. 2012, 18, 7045.
1. Revisiting Sesquiterpene Biosynthetic Pathways Leading to Santalene and its Analogues: A Comprehensive Mechanistic Study. Jindal, G.; Sunoj, R. B. Org. Biomol. Chem. 2012, 10, 7996.