| Solvent organization and rate regulation of a menshutkin reaction by oriented external electric fields are revealed by combined MD and QM/MM calculations K Dutta Dubey, T Stuyver, S Kalita, S Shaik Journal of the American Chemical Society 142 (22), 9955-9965, 2020 | 60 | 2020 |
| A Paradigm Shift in the Catalytic Cycle of P450: The Preparatory Choreography during O2 Binding and Origins of the Necessity for Two Protonation Pathways S Kalita, S Shaik, HK Kisan, KD Dubey ACS Catalysis 10 (19), 11481-11492, 2020 | 27 | 2020 |
| MD simulations and QM/MM calculations reveal the key mechanistic elements which are responsible for the efficient C–H amination reaction performed by a bioengineered P450 enzyme S Kalita, S Shaik, KD Dubey Chemical Science 12 (43), 14507-14518, 2021 | 22 | 2021 |
| Local Electric Fields Dictate Function: The Different Product Selectivities Observed for Fatty Acid Oxidation by Two Deceptively Very Similar P450-Peroxygenases OleT and BSβ KDD Shalini Yadav, Sason Shaik*, Shakir Ali Siddiqui, Surajit Kalita Journal of Chemical Information and Modeling 62 (4), 1025–1035, 2022 | 16 | 2022 |
| Tuning of some novel triphenylamine-based organic dyes for their potential application in dye-sensitized solar cells: A theoretical study R Dutta, S Kalita, DJ Kalita Computational and Theoretical Chemistry 1142, 39-44, 2018 | 15 | 2018 |
| Mechanistic Conundrum of C–C Bond Cleavage by CYP51 S Kalita, S Shaik, KD Dubey ACS Catalysis 12 (9), 5673-5683, 2022 | 13 | 2022 |
| How Can Static and Oscillating Electric Fields Serve in Decomposing Alzheimer’s and Other Senile Plaques? S Kalita, H Bergman, KD Dubey, S Shaik Journal of the American Chemical Society 145 (6), 3543-3553, 2023 | 9 | 2023 |
| Electro-Freezing of Supercooled Water Is Induced by Hydrated Al3+ and Mg2+ Ions: Experimental and Theoretical Studies L Fuhrman Javitt, S Kalita, KD Dubey, D Ehre, S Shaik, M Lahav, ... Journal of the American Chemical Society 145 (34), 18904-18911, 2023 | 2 | 2023 |
| Computations reveal a crucial role of an aromatic dyad in the catalytic function of plant cytochrome P450 mint superfamily V Kardam, S Kalita, KD Dubey Journal of Inorganic Biochemistry 237, 111990, 2022 | 2 | 2022 |
| A porphyrin-based molecular cage guided by designed local-electric field is highly selective and efficient SA Siddiqui, S Shaik, S Kalita, KD Dubey Chemical Science 14 (37), 10329-10339, 2023 | 1 | 2023 |
| Mechanistic Study of Cytochrome P450 Enzymes: A Computational Insight S Kalita Shiv Nadar University (For E-Copy of Thesis: http://hdl.handle.net/10603 …, 2022 | | 2022 |
Kshatresh Dutta DubeyShiv Nadar UniversityVerified email at snu.edu.in
