Understanding the riddle of amine oxidase flavoenzyme reactivity on the stereoisomers of N-methyl-dopa and N-methyl-tyrosine.

Autor: Gracia Carmona O; Institute for Molecular Modeling and Simulation, Department of Material Sciences and Process Engineering, University of Natural Resources and Life Sciences, Vienna, Austria., Lahham M; Institute of Biochemistry, Graz University of Technology, Graz, Austria.; Department of Biochemistry and Microbiology, Faculty of Pharmacy, Arab University for Science and Technology, Hama, Syria., Poliak P; Institute for Molecular Modeling and Simulation, Department of Material Sciences and Process Engineering, University of Natural Resources and Life Sciences, Vienna, Austria., Goj D; Institute of Biochemistry, Graz University of Technology, Graz, Austria., Frießer E; Institute of Biochemistry, Graz University of Technology, Graz, Austria., Wallner S; Institute of Biochemistry, Graz University of Technology, Graz, Austria., Macheroux P; Institute of Biochemistry, Graz University of Technology, Graz, Austria., Oostenbrink C; Institute for Molecular Modeling and Simulation, Department of Material Sciences and Process Engineering, University of Natural Resources and Life Sciences, Vienna, Austria.; Christian Doppler Laboratory Molecular Informatic in the Biosciences, University of Natural Resources and Life Sciences, Vienna, Austria.

Publikováno v: Journal of molecular recognition : JMR [J Mol Recognit] 2024 Mar; Vol. 37 (2), pp. e3068. Date of Electronic Publication: 2023 Nov 15.

Accelerated Enveloping Distribution Sampling to Probe the Presence of Water Molecules.

Autor: Gracia Carmona O; Institute for Molecular Modeling and Simulation, Department of Material Sciences and Process Engineering, University of Natural Resources and Life Sciences, Vienna, Muthgasse 18, 1190 Vienna, Austria., Gillhofer M; Institute for Molecular Modeling and Simulation, Department of Material Sciences and Process Engineering, University of Natural Resources and Life Sciences, Vienna, Muthgasse 18, 1190 Vienna, Austria., Tomasiak L; Institute for Molecular Modeling and Simulation, Department of Material Sciences and Process Engineering, University of Natural Resources and Life Sciences, Vienna, Muthgasse 18, 1190 Vienna, Austria., De Ruiter A; Institute for Molecular Modeling and Simulation, Department of Material Sciences and Process Engineering, University of Natural Resources and Life Sciences, Vienna, Muthgasse 18, 1190 Vienna, Austria., Oostenbrink C; Institute for Molecular Modeling and Simulation, Department of Material Sciences and Process Engineering, University of Natural Resources and Life Sciences, Vienna, Muthgasse 18, 1190 Vienna, Austria.; Christian Doppler Laboratory for Molecular Informatics in the Biosciences, University of Natural Resources and Life Sciences, Vienna, Muthgasse 18, 1190 Vienna, Austria.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2023 Jun 13; Vol. 19 (11), pp. 3379-3390. Date of Electronic Publication: 2023 May 11.

Mutations Increasing Cofactor Affinity, Improve Stability and Activity of a Baeyer-Villiger Monooxygenase.

Autor: Mansouri HR; Institute of Applied Synthetic Chemistry, TU Wien, Getreidemarkt 9, 1060 Vienna, Austria., Gracia Carmona O; Institute of Molecular Modeling and Simulation, University of Natural Resources and Life Sciences, 1190 Vienna, Austria., Jodlbauer J; Institute of Applied Synthetic Chemistry, TU Wien, Getreidemarkt 9, 1060 Vienna, Austria., Schweiger L; Biocatalysis and Biosensing Laboratory, Department of Food Science and Technology, BOKU-University of Natural Resources and Life Sciences, Vienna, Muthgasse 18, 1190 Vienna, Austria., Fink MJ; Institute of Applied Synthetic Chemistry, TU Wien, Getreidemarkt 9, 1060 Vienna, Austria., Breslmayr E; Biocatalysis and Biosensing Laboratory, Department of Food Science and Technology, BOKU-University of Natural Resources and Life Sciences, Vienna, Muthgasse 18, 1190 Vienna, Austria., Laurent C; Biocatalysis and Biosensing Laboratory, Department of Food Science and Technology, BOKU-University of Natural Resources and Life Sciences, Vienna, Muthgasse 18, 1190 Vienna, Austria., Feroz S; Institute of Applied Synthetic Chemistry, TU Wien, Getreidemarkt 9, 1060 Vienna, Austria.; Department of Biosciences, College of Science, University of Hafr Al Batin, PO Box 1803, Hafr Al Batin, 39524, Saudi Arabia., P Goncalves LC; Institut de Chimie de Nice CRNS UMR7272, Université Côte d'Azur, 28 Avenue Valrose, 06108 Nice, France., Rial DV; Área Biología Molecular, Departamento de Ciencias Biológicas, Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario (UNR), and Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Suipacha 531, S2002LRK Rosario, Argentina., Mihovilovic MD; Institute of Applied Synthetic Chemistry, TU Wien, Getreidemarkt 9, 1060 Vienna, Austria., Bommarius AS; School of Chemical & Biomolecular Engineering, Engineered Biosystems Building (EBB), Georgia Institute of Technology, 950 Atlantic Drive, N.W., Atlanta, Georgia 30332, United States., Ludwig R; Biocatalysis and Biosensing Laboratory, Department of Food Science and Technology, BOKU-University of Natural Resources and Life Sciences, Vienna, Muthgasse 18, 1190 Vienna, Austria., Oostenbrink C; Institute of Molecular Modeling and Simulation, University of Natural Resources and Life Sciences, 1190 Vienna, Austria., Rudroff F; Institute of Applied Synthetic Chemistry, TU Wien, Getreidemarkt 9, 1060 Vienna, Austria.

Publikováno v: ACS catalysis [ACS Catal] 2022 Oct 07; Vol. 12 (19), pp. 11761-11766. Date of Electronic Publication: 2022 Sep 13.

PELE-MSM: A Monte Carlo Based Protocol for the Estimation of Absolute Binding Free Energies.

Autor: Gilabert JF; Barcelona Supercomputing Center , Jordi Girona 29 , E-08034 Barcelona , Spain., Grebner C; Medicinal Chemistry, Research and Early Development Cardiovascular, Renal and Metabolism, BioPharmaceuticals R&D , AstraZeneca , Gothenburg 431 50 , Sweden., Soler D; Nostrum Biodiscovery , Jordi Girona 29, Nexus II D128 , 08034 Barcelona , Spain., Lecina D; Barcelona Supercomputing Center , Jordi Girona 29 , E-08034 Barcelona , Spain., Municoy M; Barcelona Supercomputing Center , Jordi Girona 29 , E-08034 Barcelona , Spain., Gracia Carmona O; Barcelona Supercomputing Center , Jordi Girona 29 , E-08034 Barcelona , Spain., Soliva R; Nostrum Biodiscovery , Jordi Girona 29, Nexus II D128 , 08034 Barcelona , Spain., Packer MJ; Chemistry, R&D Oncology , AstraZeneca , Cambridge CB4 0QA , United Kingdom., Hughes SJ; Chemistry, R&D Oncology , AstraZeneca , Cambridge CB4 0QA , United Kingdom., Tyrchan C; Medicinal Chemistry, Research and Early Development Cardiovascular, Renal and Metabolism, BioPharmaceuticals R&D , AstraZeneca , Gothenburg 431 50 , Sweden., Hogner A; Medicinal Chemistry, Research and Early Development Cardiovascular, Renal and Metabolism, BioPharmaceuticals R&D , AstraZeneca , Gothenburg 431 50 , Sweden., Guallar V; Barcelona Supercomputing Center , Jordi Girona 29 , E-08034 Barcelona , Spain.; ICREA , Passeig Lluís Companys 23 , E-08010 Barcelona , Spain.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2019 Nov 12; Vol. 15 (11), pp. 6243-6253. Date of Electronic Publication: 2019 Oct 17.

Exploring the role of flavin-dependent monooxygenases in the biosynthesis of aromatic compounds.

Autor: Shi, Tong¹ (AUTHOR), Sun, Xinxiao¹ (AUTHOR), Yuan, Qipeng¹ (AUTHOR), Wang, Jia¹ (AUTHOR) wangjia@mail.buct.edu.cn, Shen, Xiaolin¹ (AUTHOR) shenxl@mail.buct.edu.cn

Publikováno v: Biotechnology for Biofuels & Bioproducts. 3/22/2024, Vol. 17 Issue 1, p1-13. 13p.