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Usharani Dandamudi
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Dichotomous hydrogen atom transfer vs proton-coupled electron transfer during activation of X–H bonds (X= C, N, O) by nonheme iron–oxo complexes of variable basicity
D Usharani, DC Lacy, AS Borovik, S Shaik
Journal of the American Chemical Society 135 (45), 17090-17104, 2013
2342013
A theory for bioinorganic chemical reactivity of oxometal complexes and analogous oxidants: the exchange and orbital-selection rules
D Usharani, D Janardanan, C Li, S Shaik
Accounts of Chemical Research 46 (2), 471-482, 2013
1732013
Targeting COVID-19 (SARS-CoV-2) main protease through active phytocompounds of ayurvedic medicinal plants–Emblica officinalis (Amla), Phyllanthus niruri Linn.(Bhumi Amla) and …
S Murugesan, S Kottekad, I Crasta, S Sreevathsan, D Usharani, ...
Computers in biology and medicine 136, 104683, 2021
1052021
How does tunneling contribute to counterintuitive H-abstraction reactivity of nonheme Fe (IV) O oxidants with alkanes?
D Mandal, R Ramanan, D Usharani, D Janardanan, B Wang, S Shaik
Journal of the American Chemical Society 137 (2), 722-733, 2015
1012015
Nonheme Iron Oxidant Formed in the Presence of H2O2 and Acetic Acid Is the Cyclic Ferric Peracetate Complex, Not a Perferryloxo Complex
Y Wang, D Janardanan, D Usharani, K Han, L Que Jr, S Shaik
Acs Catalysis 3 (6), 1334-1341, 2013
972013
Mechanistic variants in gas-phase metal-oxide mediated activation of methane at ambient conditions
J Li, S Zhou, J Zhang, M Schlangen, D Usharani, S Shaik, H Schwarz
Journal of the American Chemical Society 138 (35), 11368-11377, 2016
942016
Electronic Origins of the Variable Efficiency of Room-Temperature Methane Activation by Homo- and Heteronuclear Cluster Oxide Cations [XYO2]+ (X, Y = Al, Si …
J Li, S Zhou, J Zhang, M Schlangen, T Weiske, D Usharani, S Shaik, ...
Journal of the American Chemical Society 138 (25), 7973-7981, 2016
932016
Modeling C–H abstraction reactivity of nonheme Fe (IV) O oxidants with alkanes: what role do counter ions play?
D Janardanan, D Usharani, H Chen, S Shaik
The Journal of Physical Chemistry Letters 2 (20), 2610-2617, 2011
712011
Does the TauD enzyme always hydroxylate alkanes, while an analogous synthetic non-heme reagent always desaturates them?
D Usharani, D Janardanan, S Shaik
Journal of the American Chemical Society 133 (2), 176-179, 2011
692011
Theory uncovers an unusual mechanism of DNA repair of a lesioned adenine by AlkB enzymes
B Wang, D Usharani, C Li, S Shaik
Journal of the American Chemical Society 136 (39), 13895-13901, 2014
672014
Subtype selectivity in phosphodiesterase 4 (PDE4): a bottleneck in rational drug design
P Srivani, D Usharani, ED Jemmis, GN Sastry
Current pharmaceutical design 14 (36), 3854-3872, 2008
662008
A tutorial for understanding chemical reactivity through the valence bond approach
D Usharani, W Lai, C Li, H Chen, D Danovich, S Shaik
Chemical Society Reviews 43 (14), 4968-4988, 2014
622014
Trends in aromatic oxidation reactions catalyzed by cytochrome P450 enzymes: a valence bond modeling
S Shaik, P Milko, P Schyman, D Usharani, H Chen
Journal of Chemical Theory and Computation 7 (2), 327-339, 2011
532011
The Origins of Dramatic Axial Ligand Effects: Closed-Shell MnVO Complexes Use Exchange-Enhanced Open-Shell States to Mediate Efficient H Abstraction Reactions
D Janardanan, D Usharani, S Shaik
Angew. Chem., Int. Ed 51 (18), 4421-4425, 2012
412012
Brain chemistry: how does P450 catalyze the O-demethylation reaction of 5-methoxytryptamine to yield serotonin?
P Schyman, D Usharani, Y Wang, S Shaik
The Journal of Physical Chemistry B 114 (20), 7078-7089, 2010
392010
Design, Synthesis, and DNA Binding Properties of Photoisomerizable Azobenzene− Distamycin Conjugates: An Experimental and Computational Study
S Ghosh, D Usharani, A Paul, S De, ED Jemmis, S Bhattacharya
Bioconjugate chemistry 19 (12), 2332-2345, 2008
392008
A single-site mutation (F429H) converts the enzyme CYP 2B4 into a heme oxygenase: a QM/MM study
D Usharani, C Zazza, W Lai, M Chourasia, L Waskell, S Shaik
Journal of the American Chemical Society 134 (9), 4053-4056, 2012
382012
Sesaminol diglucoside, a water-soluble lignan from sesame seeds induces brown fat thermogenesis in mice
A Jahagirdar, D Usharani, M Srinivasan, R Rajasekharan
Biochemical and biophysical research communications 507 (1-4), 155-160, 2018
212018
Spin States in Biochemistry and Inorganic Chemistry
D Usharani, B Wang, DA Sharon, S Shaik
John Wiley & Sons: Chichester, UK, 2015
192015
Intramolecular GasPhase Reactions of Synthetic Nonheme Oxoiron (IV) Ions: Proximity and SpinState Reactivity Rules
R MasBallesté, AR McDonald, D Reed, D Usharani, P Schyman, P Milko, ...
Chemistry–A European Journal 18 (37), 11747-11760, 2012
162012
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