| Year |
Citation |
Score |
| 2024 |
Zhang Q, Chen Q, Shaik S, Wang B. Flavin-N5OOH Functions as both a Powerful Nucleophile and a Base in the Superfamily of Flavoenzymes. Angewandte Chemie (International Ed. in English). e202318629. PMID 38299700 DOI: 10.1002/anie.202318629 |
0.466 |
|
| 2023 |
Zhu W, Wu P, Larson VA, Kumar A, Li XX, Seo MS, Lee YM, Wang B, Lehnert N, Nam W. Electronic Structure and Reactivity of Mononuclear Nonheme Iron-Peroxo Complexes as a Biomimetic Model of Rieske Oxygenases: Ring Size Effects of Macrocyclic Ligands. Journal of the American Chemical Society. PMID 38147793 DOI: 10.1021/jacs.3c08559 |
0.314 |
|
| 2023 |
Chen J, Zhang J, Sun Y, Xu Y, Yang Y, Lee YM, Ji W, Wang B, Nam W, Wang B. Mononuclear Non-Heme Manganese-Catalyzed Enantioselective -Dihydroxylation of Alkenes Modeling Rieske Dioxygenases. Journal of the American Chemical Society. PMID 38064642 DOI: 10.1021/jacs.3c09508 |
0.325 |
|
| 2023 |
Han P, Yan R, Wei Y, Li L, Luo J, Pan Y, Wang B, Lin J, Wan S, Xiong H, Wang Y, Wang S. Mechanistic Insights into Radical-Induced Selective Oxidation of Methane over Nonmetallic Boron Nitride Catalysts. Journal of the American Chemical Society. PMID 37130240 DOI: 10.1021/jacs.2c13648 |
0.3 |
|
| 2023 |
Zhang J, Wu P, Zhang X, Wang B. Coordination Dynamics of Iron is a Key Player in the Catalysis of Non-heme Enzymes. Chembiochem : a European Journal of Chemical Biology. e202300119. PMID 37010781 DOI: 10.1002/cbic.202300119 |
0.336 |
|
| 2023 |
Wang Z, Diao W, Wu P, Li J, Fu Y, Guo Z, Cao Z, Shaik S, Wang B. How the Conformational Movement of the Substrate Drives the Regioselective C-N Bond Formation in P450 TleB: Insights from Molecular Dynamics Simulations and Quantum Mechanical/Molecular Mechanical Calculations. Journal of the American Chemical Society. PMID 36943409 DOI: 10.1021/jacs.2c12962 |
0.471 |
|
| 2022 |
Fu Y, Wang B, Cao Z. Biodegradation of 2,5-Dihydroxypyridine by 2,5-Dihydroxypyridine Dioxygenase and Its Mutants: Insights into O-O Bond Activation and Flexible Reaction Mechanisms from QM/MM Simulations. Inorganic Chemistry. PMID 36469460 DOI: 10.1021/acs.inorgchem.2c03229 |
0.362 |
|
| 2022 |
Peng W, Yan S, Zhang X, Liao L, Zhang J, Shaik S, Wang B. How Do Preorganized Electric Fields Function in Catalytic Cycles? The Case of the Enzyme Tyrosine Hydroxylase. Journal of the American Chemical Society. 144: 20484-20494. PMID 36282048 DOI: 10.1021/jacs.2c09263 |
0.478 |
|
| 2022 |
Wu P, Gu Y, Liao L, Wu Y, Jin J, Wang Z, Zhou J, Shaik S, Wang B. Coordination Switch Drives Selective C-S Bond Formation by the Non-heme Sulfoxide Synthases. Angewandte Chemie (International Ed. in English). PMID 36259368 DOI: 10.1002/anie.202214235 |
0.489 |
|
| 2022 |
Wang B, Zhang X, Fang W, Rovira C, Shaik S. How Do Metalloproteins Tame the Fenton Reaction and Utilize •OH Radicals in Constructive Manners? Accounts of Chemical Research. 55: 2280-2290. PMID 35926175 DOI: 10.1021/acs.accounts.2c00304 |
0.544 |
|
| 2022 |
Wang B, Wu P, Shaik S. Critical Roles of Exchange and Superexchange Interactions in Dictating Electron Transfer and Reactivity in Metalloenzymes. The Journal of Physical Chemistry Letters. 13: 2871-2877. PMID 35325545 DOI: 10.1021/acs.jpclett.2c00513 |
0.399 |
|
| 2021 |
Dubey KD, Wang B, Si Y, Tarique Moin S. Editorial: Molecular Dynamics Simulations of Metalloproteins and Metalloenzymes. Frontiers in Chemistry. 9: 789299. PMID 34912786 DOI: 10.3389/fchem.2021.789299 |
0.583 |
|
| 2021 |
Feng J, Shaik S, Wang B. Spin-regulated Electron Transfer and Exchange-enhanced Reactivity in Fe4S4-mediated Redox Reaction of the Dph2 Enzyme During the Biosynthesis of Diphthamide. Angewandte Chemie (International Ed. in English). PMID 34302311 DOI: 10.1002/anie.202107008 |
0.447 |
|
| 2021 |
Wang Z, Shaik S, Wang B. Conformational Motion of Ferredoxin Enables Efficient Electron Transfer to Heme in the Full-Length P450. Journal of the American Chemical Society. PMID 33426875 DOI: 10.1021/jacs.0c11279 |
0.427 |
|
| 2020 |
Chen CC, Xue J, Peng W, Wang B, Zhang L, Liu W, Ko TP, Huang JW, Zhou S, Min J, Ma L, Dai L, Guo RT, Yu X. Structural insights into thebaine synthase 2 catalysis. Biochemical and Biophysical Research Communications. 529: 156-161. PMID 32703404 DOI: 10.1016/J.Bbrc.2020.05.199 |
0.417 |
|
| 2020 |
Wang JB, Huang Q, Peng W, Wu P, Yu D, Chen B, Wang B, Reetz MT. P450-BM3 Catalyzed Sulfoxidation versus Hydroxylation: A Common or Two Different Catalytically Active Species? Journal of the American Chemical Society. PMID 31927987 DOI: 10.1021/Jacs.9B13061 |
0.443 |
|
| 2020 |
Lu J, Wang B, Shaik S, Lai W. QM/MM Calculations Reveal the Important Role of α-Heteroatom Substituents in Controlling Selectivity of Mononuclear Nonheme HppE-Catalyzed Reactions Acs Catalysis. 10: 9521-9532. DOI: 10.1021/Acscatal.0C01803 |
0.634 |
|
| 2019 |
Wang B, Walton PH, Rovira C. Molecular Mechanisms of Oxygen Activation and Hydrogen Peroxide Formation in Lytic Polysaccharide Monooxygenases. Acs Catalysis. 9: 4958-4969. PMID 32051771 DOI: 10.1021/Acscatal.9B00778 |
0.389 |
|
| 2019 |
Wu P, Fan F, Song J, Peng W, Liu J, Li C, Cao Z, Wang B. Theory Demonstrated a "Coupled" Mechanism for O2 Activation and Substrate Hydroxylation by Binuclear Copper Monooxygenases. Journal of the American Chemical Society. PMID 31746191 DOI: 10.1021/Jacs.9B09172 |
0.514 |
|
| 2019 |
Su H, Wang B, Shaik S. QM/MM Studies of CYP11A1-Catalyzed Biosynthesis of Pregnenolone from Cholesterol Reveal a C-C Bond Cleavage Reaction that Occurs by a Cpd I-mediated Electron Transfer. Journal of the American Chemical Society. PMID 31741382 DOI: 10.1021/Jacs.9B08561 |
0.525 |
|
| 2019 |
Wang B, Cao Z, Rovira C, Song J, Shaik S. Fenton-Derived OH Radicals Enable the MPnS Enzyme to Convert 2-Hydroxyethylphosphonate to Methylphosphonate: Insights from Ab Initio QM/MM MD Simulations. Journal of the American Chemical Society. PMID 31132257 DOI: 10.1021/Jacs.9B02659 |
0.602 |
|
| 2018 |
Zhou H, Wang B, Wang F, Yu X, Ma L, Li A, Reetz MT. Chemo- and Regioselective Dihydroxylation of Benzene to Hydroquinone Enabled by Engineered Cytochrome P450 Monooxygenase. Angewandte Chemie (International Ed. in English). PMID 30511432 DOI: 10.1002/Anie.201812093 |
0.338 |
|
| 2018 |
Rovira C, Wang B, Fita I. QM/MM calculations Reveal the Role of the Methionine-Tyrosine-Tryptophan Radical Adduct in the Catalase Reaction of KatGs: O2 release mediated by Proton-Coupled Electron Transfer. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29462509 DOI: 10.1002/Chem.201706076 |
0.406 |
|
| 2018 |
Wang B, Johnston EM, Li P, Shaik S, Davies GJ, Walton PH, Rovira C. QM/MM Studies into the H2O2-Dependent Activity of Lytic Polysaccharide Monooxygenases: Evidence for the Formation of a Caged Hydroxyl Radical Intermediate Acs Catalysis. 8: 1346-1351. DOI: 10.1021/Acscatal.7B03888 |
0.534 |
|
| 2017 |
Dubey KD, Wang B, Vajpai M, Shaik S. MD simulations and QM/MM calculations show that single-site mutations of cytochrome P450alter the active site's complexity and the chemoselectivity of oxidation without changing the active species. Chemical Science. 8: 5335-5344. PMID 29568477 DOI: 10.1039/C7Sc01932G |
0.711 |
|
| 2017 |
Li A, Wang B, Ilie A, Dubey KD, Bange G, Korendovych IV, Shaik S, Reetz MT. A redox-mediated Kemp eliminase. Nature Communications. 8: 14876. PMID 28348375 DOI: 10.1038/Ncomms14876 |
0.736 |
|
| 2017 |
Wang B, Shaik S. The Nickel-Pincer Complex in Lactate Racemase Is an Electron Relay and Sink that acts through Proton-Coupled Electron Transfer. Angewandte Chemie (International Ed. in English). PMID 28156034 DOI: 10.1002/Anie.201612065 |
0.443 |
|
| 2016 |
Sharon DA, Mallick D, Wang B, Shaik S. Computation Sheds Insight into Iron Porphyrin Carbenes' Electronic Structure, Formation, and N-H Insertion Reactivity. Journal of the American Chemical Society. PMID 27347808 DOI: 10.1021/Jacs.6B04636 |
0.66 |
|
| 2016 |
Wang B, Lu J, Dubey KD, Dong G, Lai W, Shaik S. How do Enzymes Utilize Reactive OH radicals? Lessons from Non-Heme HppE and Fenton Systems. Journal of the American Chemical Society. PMID 27309496 DOI: 10.1021/Jacs.6B03555 |
0.774 |
|
| 2016 |
Ramanan R, Dubey KD, Wang B, Mandal D, Shaik S. Emergence of Function in P450-Proteins: A Combined QM/MM and MD Study of the Reactive Species in the H2O2-Dependent Cytochrome P450SPα and Its Regio- and Enantioselective Hydroxylation of Fatty Acids. Journal of the American Chemical Society. PMID 27059179 DOI: 10.1021/Jacs.6B01716 |
0.782 |
|
| 2016 |
Huang J, Li C, Wang B, Sharon DA, Wu W, Shaik S. Selective Chlorination of Substrates by the Halogenase SyrB2 Is Controlled by the Protein According to a Combined Quantum Mechanics/Molecular Mechanics and Molecular Dynamics Study Acs Catalysis. 6: 2694-2704. DOI: 10.1021/Acscatal.5B02825 |
0.65 |
|
| 2016 |
Hu M, Zhao S, Li C, Wang B, Fu Y, Wang Y. Biodesulfurization of vulcanized rubber by enzymes induced from Gordonia amicalisa Polymer Degradation and Stability. 128: 8-14. DOI: 10.1016/j.polymdegradstab.2016.02.017 |
0.406 |
|
| 2015 |
Dubey KD, Wang B, Shaik S. Molecular Dynamics and QM/MM Calculations predict the Substrate-Induced Gating of Cytochrome P450 BM3 and the Regio and Stereo-selctivity of Fatty Acid Hydroxylation. Journal of the American Chemical Society. PMID 26716578 DOI: 10.1021/Jacs.5B08737 |
0.714 |
|
| 2015 |
Ablikim M, Achasov MN, Ai XC, Albayrak O, Albrecht M, Ambrose DJ, Amoroso A, An FF, An Q, Bai JZ, Ferroli RB, Ban Y, Bennett DW, Bennett JV, Bertani M, ... Wang B, et al. Observation of a Neutral Structure near the DD[over ¯]^{*} Mass Threshold in e^{+}e^{-}→(DD[over ¯]^{*})^{0}π^{0} at sqrt[s]=4.226 and 4.257 GeV. Physical Review Letters. 115: 222002. PMID 26650295 DOI: 10.1103/Physrevlett.115.222002 |
0.378 |
|
| 2015 |
Ablikim M, Achasov MN, Ai XC, Albayrak O, Albrecht M, Ambrose DJ, Amoroso A, An FF, An Q, Bai JZ, Baldini Ferroli R, Ban Y, Bennett DW, Bennett JV, Bertani M, ... Wang B, ... Wang BL, et al. Measurement of the Absolute Branching Fraction for Λ_{c}^{+}→Λe^{+}ν_{e}. Physical Review Letters. 115: 221805. PMID 26650293 DOI: 10.1103/Physrevlett.115.221805 |
0.377 |
|
| 2015 |
Xu R, Xu GM, Li XM, Li CS, Wang BG. Characterization of a Newly Isolated Marine Fungus Aspergillus dimorphicus for Optimized Production of the Anti-Tumor Agent Wentilactones. Marine Drugs. 13: 7040-7054. PMID 26610530 DOI: 10.3390/md13117040 |
0.321 |
|
| 2015 |
Zhu J, Wang B, Miao Q, Tan Y, Li C, Chen Z, Guo H, Liu G. Viral Genome-Linked Protein (VPg) Is Essential for Translation Initiation of Rabbit Hemorrhagic Disease Virus (RHDV). Plos One. 10: e0143467. PMID 26599265 DOI: 10.1371/journal.pone.0143467 |
0.317 |
|
| 2015 |
Wang B, Chen Y, Wu Y, Weng B, Liu Y, Lu Z, Li CM, Yu C. Aptamer induced assembly of fluorescent nitrogen-doped carbon dots on gold nanoparticles for sensitive detection of AFB1. Biosensors & Bioelectronics. 78: 23-30. PMID 26584079 DOI: 10.1016/j.bios.2015.11.015 |
0.323 |
|
| 2015 |
Ablikim M, Achasov MN, Ai XC, Albayrak O, Albrecht M, Ambrose DJ, Amoroso A, An FF, An Q, Bai JZ, Ferroli RB, Ban Y, Bennett DW, Bennett JV, Bertani M, ... Wang B, ... Wang BL, et al. Observation of a Neutral Charmoniumlike State Z_{c}(4025)^{0} in e^{+}e^{-}→(D^{*}D[over ¯]^{*})^{0}π^{0}. Physical Review Letters. 115: 182002. PMID 26565461 DOI: 10.1103/Physrevlett.115.182002 |
0.412 |
|
| 2015 |
Wang B, Lin H, Xu J, Chen H, Lin Z, Huang F, Wang Y. Design, Preparation, and Characterization of a Novel Red Long-Persistent Perovskite Phosphor: Ca3Ti2O7:Pr(3.) Inorganic Chemistry. PMID 26561233 DOI: 10.1021/acs.inorgchem.5b01894 |
0.326 |
|
| 2015 |
Li CR, Qin JC, Wang BD, Fan L, Yan J, Yang ZY. A Chromone-Derived Schiff-Base Ligand as Al(3+) "Turn on" Fluorescent Sensor: Synthesis and Spectroscopic Properties. Journal of Fluorescence. PMID 26545355 DOI: 10.1007/s10895-015-1720-0 |
0.316 |
|
| 2015 |
Wang B, Strömberg S, Li C, Nges IA, Nistor M, Deng L, Liu J. Effects of substrate concentration on methane potential and degradation kinetics in batch anaerobic digestion. Bioresource Technology. 194: 240-6. PMID 26207870 DOI: 10.1016/j.biortech.2015.07.034 |
0.354 |
|
| 2015 |
Wang B, Li C, Dubey KD, Shaik S. Quantum mechanical/molecular mechanical calculated reactivity networks reveal how cytochrome P450cam and Its T252A mutant select their oxidation pathways. Journal of the American Chemical Society. 137: 7379-90. PMID 26011529 DOI: 10.1021/Jacs.5B02800 |
0.771 |
|
| 2015 |
Mandal D, Ramanan R, Usharani D, Janardanan D, Wang B, Shaik S. How does tunneling contribute to counterintuitive H-abstraction reactivity of nonheme Fe(IV)O oxidants with alkanes? Journal of the American Chemical Society. 137: 722-33. PMID 25513834 DOI: 10.1021/Ja509465W |
0.773 |
|
| 2015 |
Wang B, Li C, Dubey KD, Shaik S. Quantum Mechanical/Molecular Mechanical Calculated Reactivity Networks Reveal How Cytochrome P450cam and Its T252A Mutant Select Their Oxidation Pathways Journal of the American Chemical Society. 137: 7379-7390. DOI: 10.1021/jacs.5b02800 |
0.709 |
|
| 2015 |
Mandal D, Ramanan R, Usharani D, Janardanan D, Wang B, Shaik S. How does tunneling contribute to counterintuitive H-abstraction reactivity of nonheme Fe(IV)O oxidants with alkanes? Journal of the American Chemical Society. 137: 722-733. DOI: 10.1021/ja509465w |
0.769 |
|
| 2015 |
Wang B, Cao Z, Sharon DA, Shaik S. Computations Reveal a Rich Mechanistic Variation of Demethylation of N-Methylated DNA/RNA Nucleotides by FTO Acs Catalysis. 5: 7077-7090. DOI: 10.1021/Acscatal.5B01867 |
0.487 |
|
| 2015 |
Zhou J, Wu R, Wang B, Cao Z, Yan H, Mo Y. Proton-Shuttle-Assisted Heterolytic Carbon-Carbon Bond Cleavage and Formation Acs Catalysis. 5: 2805-2813. DOI: 10.1021/Acscatal.5B00079 |
0.354 |
|
| 2015 |
Usharani D, Wang B, Sharon DA, Shaik S. Principles and Prospects of Spin-States Reactivity in Chemistry and Bioinorganic Chemistry Spin States in Biochemistry and Inorganic Chemistry: Influence On Structure and Reactivity. 131-156. DOI: 10.1002/9781118898277.ch7 |
0.318 |
|
| 2014 |
Wang B, Usharani D, Li C, Shaik S. Theory uncovers an unusual mechanism of DNA repair of a lesioned adenine by AlkB enzymes. Journal of the American Chemical Society. 136: 13895-901. PMID 25203306 DOI: 10.1021/Ja507934G |
0.571 |
|
| 2014 |
Wang B, Usharani D, Li C, Shaik S. Theory uncovers an unusual mechanism of DNA repair of a lesioned adenine by AlkB enzymes Journal of the American Chemical Society. 136: 13895-13901. DOI: 10.1021/ja507934g |
0.473 |
|
| 2013 |
Wang B, Li C, Cho KB, Nam W, Shaik S. The Fe(III)(H2O2) Complex as a Highly Efficient Oxidant in Sulfoxidation Reactions: Revival of an Underrated Oxidant in Cytochrome P450. Journal of Chemical Theory and Computation. 9: 2519-25. PMID 26583848 DOI: 10.1021/Ct400190F |
0.625 |
|
| 2013 |
Kim YM, Cho KB, Cho J, Wang B, Li C, Shaik S, Nam W. A mononuclear non-heme high-spin iron(III)-hydroperoxo complex as an active oxidant in sulfoxidation reactions Journal of the American Chemical Society. 135: 8838-8841. PMID 23721290 DOI: 10.1021/Ja404152Q |
0.62 |
|
| 2013 |
Wang B, Cao Z. How water molecules modulate the hydration of CO2 in water solution: insight from the cluster-continuum model calculations. Journal of Computational Chemistry. 34: 372-8. PMID 23065741 DOI: 10.1002/Jcc.23144 |
0.331 |
|
| 2013 |
LIANG J, WANG B, CAO Z. THE MECHANISM OF ACID-CATALYZED DECARBOXYLATION OF PYRROLE-2-CARBOXYLIC ACID: INSIGHTS FROM CLUSTER-CONTINUUM MODEL CALCULATIONS Journal of Theoretical and Computational Chemistry. 12: 1350017. DOI: 10.1142/S021963361350017X |
0.374 |
|
| 2013 |
Wang B, Cao Z. Sequential covalent bonding activation and general base catalysis: insight into N-heterocyclic carbene catalyzed formylation of N–H bonds using carbon dioxide and silane Rsc Advances. 3: 14007. DOI: 10.1039/C3Ra41464G |
0.358 |
|
| 2012 |
Zhu C, Liang J, Wang B, Zhu J, Cao Z. Significant effect of spin flip on the oxygen atom transfer reaction from (oxo)manganese(V) corroles to thioanisole: insights from density functional calculations. Physical Chemistry Chemical Physics : Pccp. 14: 12800-6. PMID 22874974 DOI: 10.1039/C2Cp41647F |
0.327 |
|
| 2011 |
Wang B, Cao Z. Acid-catalyzed reactions of twisted amides in water solution: competition between hydration and hydrolysis. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 11919-29. PMID 21901771 DOI: 10.1002/Chem.201101274 |
0.375 |
|
| 2010 |
Wang B, Cao Z. Mechanism of acid-catalyzed hydrolysis of formamide from cluster-continuum model calculations: concerted versus stepwise pathway. The Journal of Physical Chemistry. A. 114: 12918-27. PMID 21082851 DOI: 10.1021/Jp106560S |
0.372 |
|
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