Binju Wang

How water molecules modulate the hydration of CO2 in water solution: Insight from the cluster‐continuum model calculations

Zexing Cao, Binju Wang, 2013, J. Comput. Chem..

Theory uncovers an unusual mechanism of DNA repair of a lesioned adenine by AlkB enzymes.

Sason Shaik, Binju Wang, S. Shaik, 2014, Journal of the American Chemical Society.

Emergence of Function in P450-Proteins: A Combined Quantum Mechanical/Molecular Mechanical and Molecular Dynamics Study of the Reactive Species in the H2O2-Dependent Cytochrome P450SPα and Its Regio- and Enantioselective Hydroxylation of Fatty Acids.

Sason Shaik, Binju Wang, Kshatresh Dutta Dubey, 2016, Journal of the American Chemical Society.

Proton-Shuttle-Assisted Heterolytic Carbon–Carbon Bond Cleavage and Formation

Ruibo Wu, Zexing Cao, Yirong Mo, 2015 .

Mechanism of acid-catalyzed hydrolysis of formamide from cluster-continuum model calculations: concerted versus stepwise pathway.

Zexing Cao, Binju Wang, Z. Cao, 2010, The journal of physical chemistry. A.

Molecular Dynamics and QM/MM Calculations Predict the Substrate-Induced Gating of Cytochrome P450 BM3 and the Regio- and Stereoselectivity of Fatty Acid Hydroxylation.

Sason Shaik, Binju Wang, Kshatresh Dutta Dubey, 2016, Journal of the American Chemical Society.

Computations Reveal a Rich Mechanistic Variation of Demethylation of N-Methylated DNA/RNA Nucleotides by FTO

Sason Shaik, Zexing Cao, Binju Wang, 2015 .

Quantum mechanical/molecular mechanical calculated reactivity networks reveal how cytochrome P450cam and Its T252A mutant select their oxidation pathways.

Sason Shaik, Binju Wang, Kshatresh Dutta Dubey, 2015, Journal of the American Chemical Society.