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2022

Engineered P450 Atom-Transfer Radical Cyclases are Bifunctional Biocatalysts: Reaction Mechanism and Origin of Enantioselectivity

Authors: Yue Fu, Heyu Chen, Wenzhen Fu, Marc Garcia-Borràs, Yang Yang, Peng Liu

Journal of the American Chemical Society, 2022, 144, 29, 13344-13355

DOI: 10.1021/jacs.2c04937

Keywords: Catalysis, Computational chemistry, Confined space, Enzyme design, Metalloproteins

Selective Biocatalytic N‐Methylation of Unsaturated Heterocycles

Authors: Felipe Ospina, Kai H. Schülke, Jordi Soler, Alina Klein, Benjamin Prosenc, Marc Garcia‐Borràs, Stephan C. Hammer

Angewandte Chemie International Edition, 2022, 61, 48

DOI: 10.1002/anie.202213056

Keywords: Catalysis, Enzyme design, Sustainable catalysis

An Enzymatic Platform for Primary Amination of 1-Aryl-2-alkyl Alkynes

Authors: Zhen Liu, Zi-Yang Qin, Ledong Zhu, Soumitra V. Athavale, Arkajyoti Sengupta, Zhi-Jun Jia, Marc Garcia-Borràs, K. N. Houk, Frances H. Arnold

Journal of the American Chemical Society, 2022, 144, 1, 80-85

DOI: 10.1021/jacs.1c11340

Keywords: Enzyme design, Metalloproteins

2021

The Unexplored Importance of Fleeting Chiral Intermediates in Enzyme-Catalyzed Reactions

Authors: Manfred T. Reetz, Marc Garcia-Borràs

Journal of the American Chemical Society, 2021, 143, 37, 14939-14950

DOI: 10.1021/jacs.1c04551

Keywords: Catalysis, Enzyme design, Metalloproteins, Reaction mechanisms

SBMOpenMM: A Builder of Structure-Based Models for OpenMM

Authors: Martin Floor, Kengjie Li, Miquel Estévez-Gay, Luis Agulló, Pau Marc Muñoz-Torres, Jenn K. Hwang, Sílvia Osuna, Jordi Villà-Freixa

Journal of Chemical Information and Modeling, 2021, 61, 7, 3166-3171

DOI: 10.1021/acs.jcim.1c00122

Keywords: Computational chemistry, Enzyme design, Molecular Dynamics simulations

Biocatalysis

Authors: Elizabeth L. Bell, William Finnigan, Scott P. France, Anthony P. Green, Martin A. Hayes, Lorna J. Hepworth, Sarah L. Lovelock, Haruka Niikura, Sílvia Osuna, Elvira Romero, Katherine S. Ryan, Nicholas J. Turner, Sabine L. Flitsch

Nature Reviews Methods Primers, 2021, 1, 1

DOI: 10.1038/s43586-021-00044-z

Keywords: Biocatalysis, Catalysis, Enzyme design

Accessing Chemo- and Regioselective Benzylic and Aromatic Oxidations by Protein Engineering of an Unspecific Peroxygenase

Authors: Anja Knorrscheidt, Jordi Soler, Nicole Hünecke, Pascal Püllmann, Marc Garcia-Borràs, Martin J. Weissenborn

ACS Catalysis, 2021, 11, 12, 7327-7338

DOI: 10.1021/acscatal.1c00847

Keywords: Catalysis, Computational chemistry, Enzyme design, Metalloproteins, Oxidation

Machine Learning Enables Selection of Epistatic Enzyme Mutants for Stability Against Unfolding and Detrimental Aggregation

Authors: 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

ChemBioChem, 2021, 22, 5, 904-914

DOI: 10.1002/cbic.202000612

Keywords: Computational chemistry, Enzyme design, Sustainable catalysis

Dual-function enzyme catalysis for enantioselective carbon–nitrogen bond formation

Authors: Zhen Liu, Carla Calvó-Tusell, Andrew Z. Zhou, Kai Chen, Marc Garcia-Borràs, Frances H. Arnold

Nature Chemistry, 2021, 13, 12, 1166-1172

DOI: 10.1038/s41557-021-00794-z

Keywords: Catalysis, Computational chemistry, Enzyme design, Metalloproteins

A shared mechanistic pathway for pyridoxal phosphate–dependent arginine oxidases

Authors: Elesha R. Hoffarth, Kersti Caddell Haatveit, Eugene Kuatsjah, Gregory A. MacNeil, Simran Saroya, Charles J. Walsby, Lindsay D. Eltis, K. N. Houk, Marc Garcia-Borràs, Katherine S. Ryan

Proceedings of the National Academy of Sciences, 2021, 118, 40

DOI: 10.1073/pnas.2012591118

Keywords: Catalysis, Computational chemistry, Enzyme design, Reaction mechanisms

Simultaneous screening of multiple substrates with an unspecific peroxygenase enabled modified alkane and alkene oxyfunctionalisations

Authors: Anja Knorrscheidt, Jordi Soler, Nicole Hünecke, Pascal Püllmann, Marc Garcia-Borràs, Martin J. Weissenborn

Catalysis Science & Technology, 2021, 11, 18, 6058-6064

DOI: 10.1039/d0cy02457k

Keywords: Catalysis, Computational chemistry, Enzyme design

2020

Selective Enzymatic Oxidation of Silanes to Silanols

Authors: Susanne Bähr, Sabine Brinkmann‐Chen, Marc Garcia‐Borràs, John M. Roberts, Dimitris E. Katsoulis, K. N. Houk, Frances H. Arnold

Angewandte Chemie International Edition, 2020, 59, 36, 15507-15511

DOI: 10.1002/anie.202002861

Keywords: Enzyme design

Protein-directed crystalline 2D fullerene assemblies

Authors: Mantas Liutkus, Alicia López-Andarias, Sara H. Mejías, Javier López-Andarias, David Gil-Carton, Ferran Feixas, Sílvia Osuna, Wakana Matsuda, Tsuneaki Sakurai, Shu Seki, Carmen Atienza, Nazario Martín, Aitziber L. Cortajarena

Nanoscale, 2020, 12, 6, 3614-3622

DOI: 10.1039/c9nr07083d

Keywords: Computational chemistry, Enzyme design, Fullerenes, Supramolecular chemistry

2019

Improved Electro- and Photocatalytic Water Reduction by Confined Cobalt Catalysts in Streptavidin

Authors: Arnau Call, Carla Casadevall, Adrian Romero-Rivera, Vlad Martin-Diaconescu, Dayn J. Sommer, Sílvia Osuna, Giovanna Ghirlanda, Julio Lloret-Fillol

ACS Catalysis, 2019, 9, 7, 5837-5846

DOI: 10.1021/acscatal.8b04981

Keywords: Catalysis, Computational chemistry, Enzyme design, Molecular Dynamics simulations, Non-covalent interactions