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Results: 36

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.1c11340
Keywords: 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.abj2830
Keywords: Computational chemistry, Enzyme design, Metalloproteins, Predictive Chemistry, Reaction mechanisms

Miguel A. Maria-Solano, Thomas Kinateder, Javier Iglesias-Fernández, Reinhard Sterner, Sílvia Osuna
In Silico Identification and Experimental Validation of Distal Activity-Enhancing Mutations in Tryptophan Synthase
ACS Catal., 2021, 11, 13733-13743
DOI: 10.1021/acscatal.1c03950
Keywords: Catalysis, Computational chemistry, Enzyme design

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, [], 7327-7338
DOI: 10.1021/acscatal.1c00847
Keywords: 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/d0cy02457k
Keywords: 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.202000612
Keywords: Computational chemistry, Enzyme design, Sustainable Catalysis

Julia Wessel, Giovanna Petrillo, Miquel Estevez-Gay, Sandra Bosch, Margarita Seeger, Willem P. Dijkman, Javier Iglesias-Fernández, Aurelio Hidalgo, Isabel Uson, Sílvia Osuna, Anett Schallmey
Insights into the molecular determinants of thermal stability in halohydrin dehalogenase HheD2
FEBS J, 2021, 288, 4683-4701
DOI: 10.1111/febs.15777
Keywords: Catalysis, Computational chemistry, Enzyme design

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.1c04551
Keywords: 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.1c02146
Keywords: 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.1c00122
Keywords: Computational chemistry, Enzyme design

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