Yue Fu
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Yue Fu

I am a senior scientist at Merck.

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Experience

  • Senior Scientist, Computational Chemistry, 2022-present
    Merck.
  • Education

  • Ph.D. in Computational Chemistry, 2019-2022
    University of Pittsburgh.
  • M.Sc. in Chemistry, 2016-2019
    University of Pennsylvania.
  • B.Sc. in Chemistry, 2012-2016
    Nankai University.
  • Research

  • AI/ML; MD; DFT; Computer Aided Drug Discovery; Computational Chemistry; Computational Biology; AIMD
  • Publications at Merck

    2024:

    1. Homogenous Palladium-Catalyzed Dehalogenative Deuteration and Tritiation of Aryl Halides with D2/T2 Gas.
      Li, J.; Lin, Q.; Dungan, O.; Fu, Y.; Ren, S.; Ruccolo, S.; Moor, S.; Phillips, E. M.
      J. Am. Chem. Soc. | paper | DOI:10.1021/jacs.4c08176

    Publications during phD

    2024:

    1. A Metalloenzyme Platform for Catalytic Asymmetric Radical Dearomatization.
      Fu, W.; Fu, Y.; Zhao, Y.; Wang, H.; Liu, P.; Yang, Y.
      Nat. Catal. | paper | DOI:10.1038/s41557-024-01608-8

    2. Ni-Catalysed Dicarbofunctionalization for the Synthesis of Sequence-Encoded Cyclooctene Monomers.
      Tran, V. T.; Ravn, A. K.; Rubel, C. Z.; Xu, M.; Fu, Y.; Wagner, E. M.; Wisniewski, S. R.; Liu, P.; Gutekunst, W. R.; Engle, K. M.
      Nat. Synth. | paper | DOI:10.1038/s44160-024-00618-1

    3. Chemo- and Enantioselective Intramolecular Silver-Catalyzed Aziridinations of Carbamimidates.
      Trinh, T. A.; Fu, Y.; Hu, D. B.; Zappia, S. A.; Guzei, I. A.; Liu, P.; Schomaker, J. M.
      Chem. Commun. | paper | DOI:10.1039/D3CC05670H

    2023:

    1. Ortho-C–H methoxylation of aryl halides enabled by a polarity-reversed N–O reagent.
      Liu, X.; Fu, Y.; Chen, Z.; Liu, P.; Dong, G.
      Nat. Chem. | paper | DOI:10.1038/s41557-023-01312-z

    2. Enzyme-Controlled Stereoselective Radical Cyclization to Arenes Enabled by Metalloredox Biocatalysis.
      Fu, W.; Neris, N. M.; Fu, Y.; Zhao, Y.; Krohn-Hansen, B.; Liu, P.; Yang, Y.
      Nat. Catal. | paper | DOI:10.1038/s41929-023-00986-5

    3. Escape from Palladium: Nickel-Catalyzed Catellani Annulation.
      Huo, J.; Fu, Y.; Tang, M. J.; Liu, P.; Dong, G.
      J. Am. Chem. Soc.| paper | DOI:10.1021/jacs.3c03780

    2022:

    1. Engineered P450 Atom Transfer Radical Cyclases Are Bifunctional Biocatalysts: Reaction Mechanism and Origin of Enantioselectivity.
      Fu, Y.; Chen, H.; Fu, W.; Garcia-Borràs, M.; Yang, Y.; Liu, P.
      J. Am. Chem. Soc.| paper | DOI:10.1021/jacs.2c04937

    2. Origins of Catalyst-Controlled Selectivity in the Ag-Catalyzed Regiodivergent C−H Amination
      Fu, Y.; Zerull, E.; Schomaker, J.; Liu, P.
      J. Am. Chem. Soc.| paper | DOI:10.1021/jacs.1c12111

    3. Synthesis and Characterization of Post-β-Carbon-Elimination Organopalladium Complexes.
      Kang, T.;Fu, Y.; Li-Matsuura, R.; Liu, A. L.; Jankins, T. C.; Rheingold, A. L.; Bailey, J. B.; Gembicky, M.; Liu, P.; Engle, K. M.
      Organometallics| paper | DOI:10.1021/acs.organomet.2c00530

    4. Diastereo- and Enantioselective Synthesis of Compounds with a Trifluoromethyl- and Fluoro-Substituted Carbon Centre.
      Xu, S.; del Pozo, J.; Romiti, F.; Fu, Y.; Mai, B. K.; Morrison, R. J.; Lee, K.; Hu, S.; Koh, M. J.; Lee, J.; Li, X.; Liu, P.; Hoveyda, A. H.
      Nat. Chem. | paper | DOI:10.1038/s41557-022-01054-4

    5. Mechanistic Basis for the Iridium-Catalyzed Enantioselective Allylation of Alkenyl Boronates.
      Davis, C. R.; Fu, Y.; Liu, P.; Ready, J. M.
      J. Am. Chem. Soc.| paper | DOI:10.1021/jacs.2c06493

    2021:

    1. Ab Initio Molecular Dynamics Simulations of the SN1/SN2 Mechanistic Continuum in Glycosylation Reactions.
      Fu, Y.; Bernasconi, L.; Liu, P.
      J. Am. Chem. Soc.| paper | DOI:10.1021/jacs.1c05255

    2. Unnatural Metalloredox Biocatalysis Enables Enantio- and Diastereocontrolled Atom Transfer Radical Cyclization.
      Zhou, Q.; Chin, M.; Fu, Y.; Liu, P.; Yang, Y.
      Science| paper | DOI: 10.1126/science.abk1603

    3. Monovalent Nickel-Mediated Radical Formation: A Concerted Halogen-Atom Dissociation Pathway Determined by Electroanalytical Studies.
      Lin, Q.; Fu, Y.; Liu, P.; Diao, T.
      J. Am. Chem. Soc.| paper | DOI:10.1021/jacs.1c05255

    4. Zirconium-Redox-Shuttled Cross-Electrophile Coupling of Aromatic and Heteroaromatic Halides.
      Wu, T.-F.†; Zhang, Y.-J.;Fu, Y.; Liu, F.-J.; Tang, J.-T.; Liu, P.; Toste, F. D.; Ye, B.
      Chem| paper | DOI:10.1016/j.chempr.2021.06.007

    5. A “Traceless” Directing Group Enables Catalytic SN2 Glycosylation toward 1,2-Cis-Glycopyranosides.
      Ma, X.; Zheng, Z.; Fu, Y.; Zhu, X.; Liu, P.; Zhang, L.
      J. Am. Chem. Soc.| paper | DOI:10.1021/jacs.1c04584

    6. Organophosphorus-Catalyzed Relay Oxidation of H-Bpin: Electrophilic C–H Borylation of Heteroarenes.
      Lipshultz, J. M.; Fu, Y.; Liu, P.; Radosevich, A. T.
      Chem. Sci.| paper | DOI:10.1039/D0SC05620K

    2020:

    1. Ligand-Controlled Regiodivergence in Nickel-Catalyzed Hydroarylation and Hydroalkenylation of Alkenyl Carboxylic Acids.
      Li, Z.-Q.; Fu, Y.; Deng, R.; Tran, V. T.; Gao, Y.; Liu, P.; Engle, K. M.
      Angew. Chem. Int. Ed. | paper | DOI:10.1002/anie.202010840

    2. Difluorocarbene-Triggered Cyclization: Synthesis of (Hetero)arene-Fused 2,2-Difluoro-2,3-dihydrothiophenes.
      Liang, H.; Liu, R.; Zhou, M.; Fu, Y.; Ni, C.; Hu, J.
      Org. Lett. | paper | DOI:10.1021/acs.orglett.0c02688

    3. Total Synthesis of C-α-Mannosyl Tryptophan via Palladium-catalyzed C–H Glycosylation.
      Wang, Q.; Fu, Y.; Zhu, W.; An, S.; Zhou, Q.; Zhu, S.-F.; He, G.; Liu, P.; Chen, G.
      CCS Chem. | paper | DOI:10.31635/ccschem.020.202000380

    4. Regioselective, Photocatalytic α-Functionalization of Amines.
      Leng, L.; Fu, Y.; Liu, P.; Ready, J. M.
      J. Am. Chem. Soc. | paper | DOI:10.1021/jacs.0c03758

    2019:

    1. Kinetic Resolution via Rh-Catalyzed C–C Activation of Cyclobutanones at Room Temperature.
      Deng, L.; Fu, Y.; Lee, S. Y.; Wang, C.; Liu, P.; Dong, G.
      J. Am. Chem. Soc. | paper | DOI:10.1021/jacs.9b09344

    2018:

    1. Cation−π Interactions in the Benzylic Arylation of Toluenes with Bimetallic Catalysts.
      Sha, S.-C.; Tcyrulnikov, S.; Li, M.; Hu, B.; Fu, Y.; Kozlowski, M. C.; Walsh, P. J.
      J. Am. Chem. Soc. | paper | DOI:10.1021/jacs.8b05143

    2017:

    1. Arylation of Azaarylmethylamines with Aryl Chlorides and a NiBr2/NIXANTPHOS-based Catalyst.
      Gao, G.; Fu, Y.; Li, M.; Wang, B.; Zheng, B.; Hou, S.; Walsh, P. J.
      Adv. Synth. Catal. | paper | DOI:10.1002/adsc.201700438

    2. Palladium-Catalyzed Chemoselective α-Arylation of Methyl Sulfones with Aryl Chlorides.
      Gao, G.; Zheng, B.; Fu, Y.; Li, M.; Wang, B.; Chen, X.-Z.; Zhang, Y.-Y.; Liu, J.-J.; Hou, S.-C.; Walsh, P. J.
      Asian J. Org. Chem. | paper | DOI:10.1002/ajoc.201700075

    2016:

    1. Umpolung Synthesis of Diarylmethylamines via Palladium-Catalyzed Arylation of N-Benzyl Aldimines.
      Li, M.; Yucel, B.; Jiménez, J.; Rotella, M.; Fu, Y.; Walsh, P. J.
      Adv. Synth. Catal. | paper | DOI:10.1002/adsc.201600075

    2. Enantioselective iridium-catalyzed hydrogenation of β,β-disubstituted nitroalkenes.
      Yu, Y.-B.; Cheng, L.; Li, Y.-P.; Fu, Y.; Zhu, S.-F.; Zhou, Q.-L.
      Chem. Commun. | paper | DOI:10.1039/C6CC01273F

    Presentations

    2023:

  • CADD Gordon Research Conference; Poster.
  • 2022:

  • ACS Spring; Poster.
  • ACS Fall; Oral Presentation.
  • Awards

  • 2021, Andrew W. Mellon Predoctoral Fellowship

  • 2020, Mary E. Warga Predoctoral Fellowship