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 |
0.445 |
|
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 |
0.594 |
|
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 |
0.744 |
|
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 |
0.424 |
|
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 |
0.351 |
|
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 |
0.64 |
|
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 |
0.515 |
|
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 |
0.54 |
|
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 |
0.631 |
|
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 |
0.51 |
|
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 |
0.571 |
|
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 |
0.514 |
|
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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