Surajit Kalita

Solvent Organization and Rate Regulation of a Menshutkin Reaction by Oriented External Electric Fields are Revealed by Combined MD and QM/MM Calculations

Kshatresh Dutta Dubey, Thijs Stuyver, Surajit Kalita et al. · Journal of the American Chemical Society · 2020 · 88 citations · Full text

Natural Sciences, Chemistry, Physics +17

A Paradigm Shift in the Catalytic Cycle of P450: The Preparatory Choreography during O₂ Binding and Origins of the Necessity for Two Protonation Pathways

Surajit Kalita, Sason Shaik, Hemanta K. Kisan et al. · ACS Catalysis · 2020 · 43 citations

Life Sciences, Biochemistry, Chemistry +17

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

Surajit Kalita, Sason Shaik, Kshatresh Dutta Dubey · Chemical Science · 2021 · 42 citations · Full text

Pharmacy, Biochemistry, Medicinal Chemistry +17

Mechanistic Conundrum of C–C Bond Cleavage by CYP51

Surajit Kalita, Sason Shaik, Kshatresh Dutta Dubey · ACS Catalysis · 2022 · 30 citations

Life Sciences, Biochemistry, Chemistry +15

Local Electric Fields Dictate Function: The Different Product Selectivities Observed for Fatty Acid Oxidation by Two Deceptively Very Similar P450-Peroxygenases OleT and BSβ

Shalini Yadav, Sason Shaik, Shakir Ali Siddiqui et al. · Journal of Chemical Information and Modeling · 2022 · 29 citations

Life Sciences, Biochemistry, Molecular Biology +17