Publications - 48Publications - 48
Publications - 48Publications (48)
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ArticlesMD 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 enzyme2021 | The Royal Society of Chemistry
ArticlesSimulations reveal the key role of Arg15 in the promiscuous activity in the HisA enzyme2021 | Royal Society of Chemistry
ArticlesSolvent Organization and Rate Regulation of a Menshutkin Reaction by Oriented External Electric Fields are Revealed by Combined MD and QM/MM Calculations2020 | American Chemical Society
Open Access- ArticlesA Paradigm Shift in the Catalytic Cycle of P450: The Preparatory Choreography during O2Binding and Origins of the Necessity for Two Protonation Pathways2020 | American Chemical Society
- ArticlesIodine-Catalyzed Aerobic Diazenylation-Amination of Indole Derivatives2020 | American Chemical Society
- ArticlesDeciphering the enzymatic mechanism of sugar ring contraction in UDP-apiose biosynthesis2019 | Nature Research
- ArticlesCytochrome P450 - The Wonderful Nanomachine Revealed through Dynamic Simulations of the Catalytic Cycle2019 | American Chemical Society
- ArticlesChoreography of the Reductase and P450BM3 Domains Toward Electron Transfer Is Instigated by the Substrate2018 | American Chemical Society
ArticlesTargeting domain-III hinging of dengue envelope (DENV-2) protein by MD simulations, docking and free energy calculations2017 | Springer Verlag- ArticlesNaphthalenediimide-Linked Bisbenzimidazole Derivatives as Telomeric G-Quadruplex-Stabilizing Ligands with Improved Anticancer Activity2017 | American Chemical Society
- ArticlesHow do Enzymes Utilize Reactive OH Radicals? Lessons from Nonheme HppE and Fenton Systems2016 | American Chemical Society
- ArticlesQuantum Mechanical/Molecular Mechanical Calculated Reactivity Networks Reveal How Cytochrome P450cam and Its T252A Mutant Select Their Oxidation Pathways2015 | American Chemical Society
- ArticlesMD simulation of LNA-modified human telomeric G-quadruplexes: A free energy calculation2015 | Birkhauser Boston
- ReviewsRecent advances in protein-ligand interactions: Molecular dynamics simulations and binding free energy2013 | Bentham Science Publishers
- Book ChapterMolecular dynamics simulations: Applicability and scopes in computational biochemistry2013 | Apple Academic Press
