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Publications
Results: 32
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
Zhen Liu, Zi-Yang Qin, Ledong Zhu, Soumitra V. Athavale, Arkajyoti Sengupta, Zhi-Jun Jia, Marc Garcia-Borràs, K.N. Houk, FrancesH. Arnold
An Enzymatic Platform for Primary Amination of 1-Aryl-2-alkyl Alkynes
J. Am. Chem. Soc., 2022, 144, 80-85
DOI: 10.1021/jacs.1c11340Keywords: 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
Guangyue Li, Youcai Qin, Nicolas T. Fontaine, Matthieu Ng Fuk Chong, Miguel A. Maria-Solano, Ferran Feixas, Xavier F. Cadet, Rudy Pandjaitan, Marc Garcia-Borràs, Frederic Cadet, Manfred T. Reetz
Machine Learning Enables Selection of Epistatic Enzyme Mutants for Stability Against Unfolding and Detrimental Aggregation
ChemBioChem, 2021, 22, 904-914
DOI: 10.1002/cbic.202000612Keywords: Computational chemistry, Enzyme design, Sustainable Catalysis
Manfred T. Reetz, Marc Garcia-Borràs
The Unexplored Importance of Fleeting Chiral Intermediates in Enzyme-Catalyzed Reactions
J. Am. Chem. Soc., 2021, 143, 14939-14950
DOI: 10.1021/jacs.1c04551Keywords: Catalysis, Enzyme design, Metalloproteins, Reaction mechanisms
Marc Garcia-Borràs, S.B.Jennifer Kan, RussellD. Lewis, Allison Tang, Gonzalo Jimenez-Osés, FrancesH. Arnold, K.N. Houk
Origin and Control of Chemoselectivity in Cytochromec Catalyzed Carbene Transfer into Si–H and N–H bonds
J. Am. Chem. Soc., 2021, 143, 7114-7123
DOI: 10.1021/jacs.1c02146Keywords: Catalysis, Computational chemistry, Enzyme design, Metalloproteins
Martin Floor, Kengjie Li, Miquel Estévez-Gay, Luis Agulló, PauMarc Muñoz-Torres, Jenn K. Hwang, Sílvia Osuna, Jordi Villà-Freixa
SBMOpenMM: A Builder of Structure-Based Models for OpenMM
J. Chem. Inf. Model., 2021, 61, 3166-3171
DOI: 10.1021/acs.jcim.1c00122Keywords: Computational chemistry, Enzyme design, Molecular Dynamics simulations