Molecular modeling, Spectroscopic analysis, Electronic structure and bonding, Structure based drug design
Bioinorganic Chemistry, Biocatalysis, Structural Biology and Disease Mechanisms
1. J. Li, S. Zhou, J. Zhang, M. Schlangen, D. Usharani, S. Shaik, H. Schwarz, “Mechanistic Variants in Gas-phase Metal-oxide Mediated Activation of Methane at Ambient Conditions” J. Am. Chem. Soc. 2016, 138, 11368 Selected for JACS Spotlights 2016, 138, 12003. 2. J. Li, S. Zhou, J. Zhang, M. Schlangen, T. Weiske, D. Usharani, S. Shaik, H. Schwarz, “Electronic Origins of the Variable Efficiency of Room-Temperature Methane Activation by Homo- and Heteronuclear Cluster Oxide Cations [XYO2]+ (X,Y= Al, Si, Mg): Competition between Proton-Coupled Electron Transfer and Hydrogen Atom Transfer. J. Am. Chem. Soc. 2016, 138, 7973. 3. B. Wang, D. Usharani, C. Li, S. Shaik. “Theory Uncovers an Unusual Mechanism of DNA Repair of a Lesioned Adenine the AlkB Enzymes” J. Am. Chem. Soc. 2014, 136, 13895. Selected for JACS Spotlights 2014, 136, 14321. 4. D. Usharani, W. Z. Lai, C. Li, H. Chen, S. Shaik. “A Tutorial for Understanding Chemical Reactivity through Valence Bond Approach.” Chem. Soc. Rev. 2014, 43, 4968 5. D. Usharani, D. C. Lacy, A. S. Borovik, S. Shaik, “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.” J. Am. Chem. Soc., 2013, 135, 17090 6. D. Usharani, D. Janardanan, C. Li, S. Shaik, “A Theory for Bioinorganic Chemical Reactivity of Oxometal Complexes and Analogous Oxidants: The Exchange and Orbital–Selection Rules.” Acc. Chem. Res., 2013, 46, 471. 7. D. Usharani, C. Zazza, W. Z. Lai. M. Chourasia, L. Waskell, S. Shaik, “A Single-Site Mutation (F429H) converts the Enzyme CYP 2B4 into a Heme Oxygenase: A QM/MM Study.” J. Am. Chem. Soc., 2012, 134, 4053. 8. D. Usharani, D. Janardanan, S. Shaik, “Does the TauD Enzyme Always Hydroxylate Alkanes, While an Analogous Synthetic Non-Heme Reagent Always Desaturates Them?” J. Am. Chem. Soc., 2011, 133, 176. 9. S. Shaik, Chemistry as A Game of Molecular Construction: The Bond-Click Way. (Contributors R. B-K. Wakshlak, D. Usharani, D. A. Sharon) Book In Press John Wiley & Sons Inc., 2016. ISBN: 978-1-119-00140-9. 10. D. Usharani, B. Wang, D. A. Sharon, S. Shaik, Principles and Prospects of Spin-States Reactivity in Chemistry and Bioinorganic Chemistry. Book chapter in “Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity” Chapter 7, 131-156, 2015, Ist Edn, John Wiley & Sons Inc., (Ed., Swart, M., Costas, M.), ISBN:978-1-118-89831-4.