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Wenzhen Lai - Publications

Affiliations: 
Renmin University of China, PR China 
Area:
enzyme
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50 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Wu Y, Zhao C, Su Y, Shaik S, Lai W. Mechanistic Insight into Peptidyl-Cysteine Oxidation by the Copper-Dependent Formylglycine-Generating Enzyme. Angewandte Chemie (International Ed. in English). PMID 36545867 DOI: 10.1002/anie.202212053  0.446
2022 Lu J, Lai W, Chen H. C(sp3)-H Hydroxylation in Diiron β-Hydroxylase CmlA Transpires by Amine-Assisted O2 Activation Avoiding FeIV2O2 Species. Angewandte Chemie (International Ed. in English). PMID 36087023 DOI: 10.1002/anie.202211843  0.334
2021 Yu J, Lai W. Mechanistic insights into dioxygen activation by a manganese corrole complex: a broken-symmetry DFT study. Rsc Advances. 11: 24852-24861. PMID 35481047 DOI: 10.1039/d1ra02722k  0.306
2020 Jiang H, Lai W. Monophenolase and catecholase activity of Aspergillus oryzae catechol oxidase: insights from hybrid QM/MM calculations. Organic & Biomolecular Chemistry. PMID 32589184 DOI: 10.1039/d0ob00969e  0.316
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  0.595
2020 Meir R, Chen H, Lai W, Shaik S. Corrigendum: Oriented Electric Fields Accelerate Diels–Alder Reactions and Control the endo/exo Selectivity Chemphyschem. 21: 1737-1737. DOI: 10.1002/Cphc.202000495  0.624
2019 Li S, Lu J, Lai W. Mechanistic insights into ring cleavage of hydroquinone by PnpCD from quantum mechanical/molecular mechanical calculations. Organic & Biomolecular Chemistry. PMID 31433430 DOI: 10.1039/c9ob01084j  0.327
2019 Xue J, Lu J, Lai W. Mechanistic insights into a non-heme 2-oxoglutarate-dependent ethylene-forming enzyme: selectivity of ethylene-formation versusl-Arg hydroxylation. Physical Chemistry Chemical Physics : Pccp. PMID 31041955 DOI: 10.1039/C9Cp00794F  0.459
2019 Liu Y, Han Y, Zhang Z, Zhang W, Lai W, Wang Y, Cao R. Low overpotential water oxidation at neutral pH catalyzed by a copper(ii) porphyrin. Chemical Science. 10: 2613-2622. PMID 30996977 DOI: 10.1039/C8Sc04529A  0.37
2019 Lu J, Lai W. Mechanistic Insights into a Stibene Cleavage Oxygenase NOV1 from Quantum Mechanical/Molecular Mechanical Calculations. Chemistryopen. 8: 228-235. PMID 30828510 DOI: 10.1002/open.201800259  0.363
2019 Lu J, Bi B, Lai W, Chen H. Origin of Nitric Oxide Reduction Activity in Flavo-Diiron NO Reductase: Key Roles of Second Coordination Sphere. Angewandte Chemie (International Ed. in English). PMID 30697895 DOI: 10.1002/Anie.201812343  0.459
2017 Chen F, Wang N, Lei H, Guo D, Liu H, Zhang Z, Zhang W, Lai W, Cao R. Electrocatalytic Water Oxidation by a Water-Soluble Copper(II) Complex with a Copper-Bound Carbonate Group Acting as a Potential Proton Shuttle. Inorganic Chemistry. PMID 29035047 DOI: 10.1021/Acs.Inorgchem.7B02125  0.304
2017 Song X, Lu J, Lai W. Mechanistic insights into dioxygen activation, oxygen atom exchange and substrate epoxidation by AsqJ dioxygenase from quantum mechanical/molecular mechanical calculations. Physical Chemistry Chemical Physics : Pccp. PMID 28726913 DOI: 10.1039/C7Cp02687K  0.429
2017 Zhang W, Lai W, Cao R. Energy-Related Small Molecule Activation Reactions: Oxygen Reduction and Hydrogen and Oxygen Evolution Reactions Catalyzed by Porphyrin- and Corrole-Based Systems. Chemical Reviews. 117: 3717-3797. PMID 28222601 DOI: 10.1021/Acs.Chemrev.6B00299  0.371
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  0.745
2016 Qi Y, Lu J, Lai W. Insights into the Reaction Mechanism of Aromatic Ring-Cleavage by Homogentisate Dioxygenase: A QM/MM Study. The Journal of Physical Chemistry. B. PMID 27119315 DOI: 10.1021/Acs.Jpcb.6B03006  0.425
2016 Han Y, Fang H, Jing H, Sun H, Lei H, Lai W, Cao R. Singly versus Doubly Reduced Nickel Porphyrins for Proton Reduction: Experimental and Theoretical Evidence for a Homolytic Hydrogen-Evolution Reaction. Angewandte Chemie (International Ed. in English). PMID 27028563 DOI: 10.1002/Anie.201510001  0.364
2016 Dong G, Lu J, Lai W. Insights into the mechanism of aromatic ring cleavage of noncatecholic compound 2-aminophenol by aminophenol dioxygenase: A quantum mechanics/molecular mechanics study Acs Catalysis. 6: 3796-3803. DOI: 10.1021/Acscatal.6B00372  0.426
2015 Han Y, Wu Y, Lai W, Cao R. Electrocatalytic Water Oxidation by a Water-Soluble Nickel Porphyrin Complex at Neutral pH with Low Overpotential. Inorganic Chemistry. 54: 5604-13. PMID 25985258 DOI: 10.1021/Acs.Inorgchem.5B00924  0.319
2015 Cao L, Dong G, Lai W. Reaction mechanism of cobalt-substituted homoprotocatechuate 2,3-dioxygenase: a QM/MM study. The Journal of Physical Chemistry. B. 119: 4608-16. PMID 25751616 DOI: 10.1021/Acs.Jpcb.5B00613  0.428
2015 Lei H, Fang H, Han Y, Lai W, Fu X, Cao R. Reactivity and Mechanism Studies of Hydrogen Evolution Catalyzed by Copper Corroles Acs Catalysis. 5: 5145-5153. DOI: 10.1021/Acscatal.5B00666  0.352
2014 Usharani D, Lai W, Li C, Chen H, Danovich D, Shaik S. A tutorial for understanding chemical reactivity through the valence bond approach. Chemical Society Reviews. 43: 4968-88. PMID 24710199 DOI: 10.1039/C4Cs00043A  0.641
2014 Dong G, Lai W. Reaction mechanism of homoprotocatechuate 2,3-dioxygenase with 4-nitrocatechol: implications for the role of substrate. The Journal of Physical Chemistry. B. 118: 1791-8. PMID 24467596 DOI: 10.1021/jp411812m  0.353
2014 Lei H, Han A, Li F, Zhang M, Han Y, Du P, Lai W, Cao R. Electrochemical, spectroscopic and theoretical studies of a simple bifunctional cobalt corrole catalyst for oxygen evolution and hydrogen production. Physical Chemistry Chemical Physics : Pccp. 16: 1883-93. PMID 24327074 DOI: 10.1039/C3Cp54361G  0.361
2014 Usharani D, Lai W, Li C, Chen H, Danovich D, Shaik S. A tutorial for understanding chemical reactivity through the valence bond approach Chemical Society Reviews. 43: 4968-4988. DOI: 10.1039/c4cs00043a  0.516
2013 Dong G, Shaik S, Lai W. Oxygen activation by homoprotocatechuate 2,3-dioxygenase: A QM/MM study reveals the key intermediates in the activation cycle Chemical Science. 4: 3624-3635. DOI: 10.1039/C3Sc51147B  0.539
2012 Kang R, Lai W, Yao J, Shaik S, Chen H. How Accurate Can a Local Coupled Cluster Approach Be in Computing the Activation Energies of Late-Transition-Metal-Catalyzed Reactions with Au, Pt, and Ir? Journal of Chemical Theory and Computation. 8: 3119-27. PMID 26605723 DOI: 10.1021/Ct3003942  0.523
2012 Lai W, Yao J, Shaik S, Chen H. Which Density Functional Is the Best in Computing C-H Activation Energies by Pincer Complexes of Late Platinum Group Metals? Journal of Chemical Theory and Computation. 8: 2991-6. PMID 26605712 DOI: 10.1021/Ct3005936  0.519
2012 Chen H, Cho KB, Lai W, Nam W, Shaik S. Dioxygen Activation by a Non-Heme Iron(II) Complex: Theoretical Study toward Understanding Ferric-Superoxo Complexes. Journal of Chemical Theory and Computation. 8: 915-26. PMID 26593354 DOI: 10.1021/Ct300015Y  0.555
2012 Lai W, Cao R, Dong G, Shaik S, Yao J, Chen H. Why Is Cobalt the Best Transition Metal in Transition-Metal Hangman Corroles for O-O Bond Formation during Water Oxidation? The Journal of Physical Chemistry Letters. 3: 2315-9. PMID 26292109 DOI: 10.1021/Jz3008535  0.541
2012 Lai W, Li C, Chen H, Shaik S. Hydrogen-abstraction reactivity patterns from A to Y: the valence bond way. Angewandte Chemie (International Ed. in English). 51: 5556-78. PMID 22566272 DOI: 10.1002/Anie.201108398  0.632
2012 Usharani D, Zazza C, Lai W, Chourasia M, Waskell L, Shaik S. A single-site mutation (F429H) converts the enzyme CYP 2B4 Into a heme oxygenase: A QM/MM study Journal of the American Chemical Society. 134: 4053-4056. PMID 22356576 DOI: 10.1021/Ja211905E  0.686
2012 Cao R, Lai W, Du P. Catalytic water oxidation at single metal sites Energy and Environmental Science. 5: 8134-8157. DOI: 10.1039/C2Ee21494F  0.321
2012 Lai W, Li C, Chen H, Shaik S. Wasserstoffatomabstraktion von A bis Y: Reaktionsmuster nach der Valenzstrukturtheorie Angewandte Chemie. 124: 5652-5676. DOI: 10.1002/Ange.201108398  0.562
2011 Chen H, Lai W, Yao J, Shaik S. Perferryl Fe(V)-Oxo Nonheme Complexes: Do They Have High-Spin or Low-Spin Ground States? Journal of Chemical Theory and Computation. 7: 3049-53. PMID 26598148 DOI: 10.1021/Ct200614G  0.511
2011 Schyman P, Lai W, Chen H, Wang Y, Shaik S. The directive of the protein: How does cytochrome p450 select the mechanism of dopamine formation? Journal of the American Chemical Society. 133: 7977-7984. PMID 21539368 DOI: 10.1021/Ja201665X  0.739
2011 Lai W, Shaik S. Can ferric-superoxide act as a potential oxidant in P450(cam)? QM/MM investigation of hydroxylation, epoxidation, and sulfoxidation. Journal of the American Chemical Society. 133: 5444-52. PMID 21413763 DOI: 10.1021/Ja111376N  0.547
2011 Chen H, Lai W, Shaik S. Multireference and multiconfiguration ab initio methods in heme-related systems: what have we learned so far? The Journal of Physical Chemistry. B. 115: 1727-42. PMID 21344948 DOI: 10.1021/Jp110016U  0.535
2011 Cho KB, Lai W, Hamberg M, Raman CS, Shaik S. The reaction mechanism of allene oxide synthase: Interplay of theoretical QM/MM calculations and experimental investigations. Archives of Biochemistry and Biophysics. 507: 14-25. PMID 20654573 DOI: 10.1016/J.Abb.2010.07.016  0.493
2011 Lai W, Chen H, Cohen S, Shaik S. Will P450 cam hydroxylate or desaturate alkanes? QM and QM/MM studies Journal of Physical Chemistry Letters. 2: 2229-2235. DOI: 10.1021/Jz2007534  0.609
2010 Chen H, Song J, Lai W, Wu W, Shaik S. Multiple Low-Lying States for Compound I of P450cam and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations. Journal of Chemical Theory and Computation. 6: 940-53. PMID 26613318 DOI: 10.1021/Ct9006234  0.572
2010 Lai W, Chen H, Matsui T, Omori K, Unno M, Ikeda-Saito M, Shaik S. Enzymatic ring-opening mechanism of verdoheme by the heme oxygenase: a combined X-ray crystallography and QM/MM study. Journal of the American Chemical Society. 132: 12960-70. PMID 20806922 DOI: 10.1021/Ja104674Q  0.564
2010 Shaik S, Lai W, Chen H, Wang Y. The valence bond way: reactivity patterns of cytochrome P450 enzymes and synthetic analogs. Accounts of Chemical Research. 43: 1154-65. PMID 20527755 DOI: 10.1021/Ar100038U  0.611
2010 Meir R, Chen H, Lai W, Shaik S. Oriented electric fields accelerate Diels-Alder reactions and control the endo/exo selectivity. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 301-10. PMID 19998402 DOI: 10.1002/Cphc.200900848  0.659
2010 Lai W, Chen H, Cho KB, Shaik S. External electric field can control the catalytic cycle of cytochrome P450cam: A QM/MM study Journal of Physical Chemistry Letters. 1: 2082-2087. DOI: 10.1021/Jz100695N  0.556
2010 Chen H, Lai W, Shaik S. Exchange-enhanced h-abstraction reactivity of high-valent nonheme iron(IV)-oxo from coupled cluster and density functional theories Journal of Physical Chemistry Letters. 1: 1533-1540. DOI: 10.1021/Jz100359H  0.515
2010 Meir R, Chen H, Lai W, Shaik S. Oriented electric fields accelerate diels-alder reactions and control the endo/exo selectivity Chemphyschem. 11: 301-310. DOI: 10.1002/cphc.200900848  0.582
2009 Kang Y, Chen H, Jeong YJ, Lai W, Bae EH, Shaik S, Nam W. Enhanced reactivities of iron(IV)-oxo porphyrin pi-cation radicals in oxygenation reactions by electron-donating axial ligands. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 10039-46. PMID 19697378 DOI: 10.1002/Chem.200901238  0.596
2009 Lai W, Chen H, Cho KB, Shaik S. Effects of substrate, protein environment, and proximal ligand mutation on compound I and compound 0 of chloroperoxidase. The Journal of Physical Chemistry. A. 113: 11763-71. PMID 19572690 DOI: 10.1021/Jp902898S  0.543
2009 Lai W, Chen H, Shaik S. What kinds of ferryl species exist for compound II of chloroperoxidase? A dialog of theory with experiment. The Journal of Physical Chemistry. B. 113: 7912-7. PMID 19408918 DOI: 10.1021/Jp902288Q  0.535
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