Results: 20
Judith Münch, Jordi Soler, Nicole Hünecke, Dominik Homann, Marc Garcia-Borràs, Martin J. Weissenborn
Computational-Aided Engineering of a Selective Unspecific Peroxygenase toward Enantiodivergent β-Ionone Hydroxylation
ACS Catal., 2023, [], 8963-8972
DOI: 10.1021/acscatal.3c00702Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp
Lucas Schaus, Anuvab Das, Anders M. Knight, Gonzalo Jimenez-Osés, K. N. Houk, Marc Garcia-Borràs, Frances H. Arnold, Xiongyi Huang
Protoglobin‐Catalyzed Formation ofcis ‐Trifluoromethyl‐Substituted Cyclopropanes by Carbene Transfer
Angew Chem Int Ed, 2023, 62, e202208936
DOI: 10.1002/anie.202208936Keywords: Catalysis, Computational chemistry, Enzyme design, Metalloproteins
Carla Calvó-Tusell, Zhen Liu, Kai Chen, Frances H. Arnold, Marc Garcia-Borràs
Reversing the Enantioselectivity of Enzymatic Carbene N–H Insertion Through Mechanism‐Guided Protein Engineering
Angew Chem Int Ed, 2023, 62, e202303879
DOI: 10.1002/anie.202303879Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp
Sebastian Gergel, Jordi Soler, Alina Klein, KaiH. Schülke, Bernhard Hauer, Marc Garcia-Borràs, StephanC. Hammer
Engineered cytochrome P450 for direct arylalkene-to-ketone oxidation via highly reactive carbocation intermediates
Nat Catal, 2023, 6, 606-617
DOI: 10.1038/s41929-023-00979-4Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp, Sustainable Catalysis
Helena Girame, Marc Garcia-Borràs, Ferran Feixas
Changes in Protonation States of In-Pathway Residues can Alter Ligand Binding Pathways Obtained From Spontaneous Binding Molecular Dynamics Simulations
Front. Mol. Biosci., 2022, 9, 922361
DOI: 10.3389/fmolb.2022.922361Keywords: Computational chemistry, Confined space, Enzyme design, Reaction mechanisms
Yue Fu, Heyu Chen, Wenzhen Fu, Marc Garcia-Borràs, Yang Yang, Peng Liu
Engineered P450 Atom-Transfer Radical Cyclases are Bifunctional Biocatalysts: Reaction Mechanism and Origin of Enantioselectivity
J. Am. Chem. Soc., 2022, 144, 13344-13355
DOI: 10.1021/jacs.2c04937Keywords: Catalysis, Computational chemistry, Confined space, Enzyme design, Metalloproteins
Jordi Soler, Sebastian Gergel, Cindy Klaus, StephanC. Hammer, Marc Garcia-Borràs
Enzymatic Control over Reactive Intermediates Enables Direct Oxidation of Alkenes to Carbonyls by a P450 Iron-Oxo Species
J. Am. Chem. Soc., 2022, 144, 15954-15968
DOI: 10.1021/jacs.2c02567Keywords: Catalysis, Computational chemistry, Confined space, Enzyme design, Metalloproteins
Jinyan Rui, Qun Zhao, AnthonyJ. Huls, Jordi Soler, JaredC. Paris, Zhenhong Chen, Viktor Reshetnikov, Yunfang Yang, Yisong Guo, Marc Garcia-Borràs, Xiongyi Huang
Directed evolution of nonheme iron enzymes to access abiological radical-relay C(sp3 )−H azidation
Science, 2022, 376, 869-874
DOI: 10.1126/science.abj2830Keywords: Computational chemistry, Enzyme design, Metalloproteins, Predictive Chemistry, Reaction mechanisms
Anja Knorrscheidt, Jordi Soler, Nicole Hünecke, Pascal Püllmann, Marc Garcia-Borràs, and Martin J. Weissenborn
Accessing Chemo- and Regioselective Benzylic and Aromatic Oxidations by Protein Engineering of an Unspecific Peroxygenase
ACS Catal., 2021, 11, 7327-7338
DOI: 10.1021/acscatal.1c00847Keywords: Catalysis, Computational chemistry, Enzyme design, Metalloproteins, Oxidation
Anja Knorrscheidt, Jordi Soler, Nicole Hünecke, Pascal Püllmann, Marc Garcia-Borràs, MartinJ. Weissenborn
Simultaneous screening of multiple substrates with an unspecific peroxygenase enabled modified alkane and alkene oxyfunctionalisations
Catal. Sci. Technol., 2021, 11, 6058-6064
DOI: 10.1039/d0cy02457kKeywords: Catalysis, Computational chemistry, Enzyme design