Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments.

Autor: Unke OT; Google DeepMind, Tucholskystraße 2, 10117 Berlin, Germany and Brandschenkestrasse 110, 8002 Zürich, Switzerland.; Machine Learning Group, Technische Universität Berlin, 10587 Berlin, Germany.; DFG Cluster of Excellence 'Unifying Systems in Catalysis' (UniSysCat), Technische Universität Berlin, 10623 Berlin, Germany., Stöhr M; Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg., Ganscha S; Google DeepMind, Tucholskystraße 2, 10117 Berlin, Germany and Brandschenkestrasse 110, 8002 Zürich, Switzerland., Unterthiner T; Google DeepMind, Tucholskystraße 2, 10117 Berlin, Germany and Brandschenkestrasse 110, 8002 Zürich, Switzerland., Maennel H; Google DeepMind, Tucholskystraße 2, 10117 Berlin, Germany and Brandschenkestrasse 110, 8002 Zürich, Switzerland., Kashubin S; Google DeepMind, Tucholskystraße 2, 10117 Berlin, Germany and Brandschenkestrasse 110, 8002 Zürich, Switzerland., Ahlin D; Google DeepMind, Tucholskystraße 2, 10117 Berlin, Germany and Brandschenkestrasse 110, 8002 Zürich, Switzerland., Gastegger M; Machine Learning Group, Technische Universität Berlin, 10587 Berlin, Germany.; DFG Cluster of Excellence 'Unifying Systems in Catalysis' (UniSysCat), Technische Universität Berlin, 10623 Berlin, Germany.; BASLEARN - TU Berlin/BASF Joint Lab for Machine Learning, Technische Universität Berlin, 10587 Berlin, Germany., Medrano Sandonas L; Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg., Berryman JT; Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg., Tkatchenko A; Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg., Müller KR; Google DeepMind, Tucholskystraße 2, 10117 Berlin, Germany and Brandschenkestrasse 110, 8002 Zürich, Switzerland.; Machine Learning Group, Technische Universität Berlin, 10587 Berlin, Germany.; Department of Artificial Intelligence, Korea University, Anam-dong, Seongbuk-gu, Seoul 02841, Korea.; Max Planck Institute for Informatics, Stuhlsatzenhausweg, 66123 Saarbrücken, Germany.; BIFOLD - Berlin Institute for the Foundations of Learning and Data, Berlin, Germany.

Publikováno v: Science advances [Sci Adv] 2024 Apr 05; Vol. 10 (14), pp. eadn4397. Date of Electronic Publication: 2024 Apr 05.

Neurotoxic amyloidogenic peptides in the proteome of SARS-COV2: potential implications for neurological symptoms in COVID-19.

Autor: Charnley M; Centre for Optical Sciences and Department of Health Sciences and Biostatistics, Swinburne University of Technology, Hawthorn, VIC, 3122, Australia.; Immune Signalling Laboratory, Peter MacCallum Cancer Centre, Parkville, VIC, 3000, Australia., Islam S; Department of Biochemistry & Chemistry, La Trobe Institute for Molecular Science, La Trobe University, Bundoora, VIC, 3086, Australia., Bindra GK; Department of Biochemistry & Chemistry, La Trobe Institute for Molecular Science, La Trobe University, Bundoora, VIC, 3086, Australia., Engwirda J; Department of Biochemistry & Chemistry, La Trobe Institute for Molecular Science, La Trobe University, Bundoora, VIC, 3086, Australia., Ratcliffe J; La Trobe University Bioimaging Platform, Bundoora, 3086, VIC, Australia., Zhou J; Department of Health Sciences & Technology, ETH Zurich, Schmelzbergstrasse 9, LFO, E23, 8092, Zurich, Switzerland., Mezzenga R; Department of Health Sciences & Technology, ETH Zurich, Schmelzbergstrasse 9, LFO, E23, 8092, Zurich, Switzerland., Hulett MD; Department of Biochemistry & Chemistry, La Trobe Institute for Molecular Science, La Trobe University, Bundoora, VIC, 3086, Australia., Han K; Department of Physics and Materials Science, Faculty of Science, Technology and Medicine, University of Luxembourg, 162a Avenue de la Faïencerie, Esch-sur-Alzette, L-1511, Luxembourg., Berryman JT; Department of Physics and Materials Science, Faculty of Science, Technology and Medicine, University of Luxembourg, 162a Avenue de la Faïencerie, Esch-sur-Alzette, L-1511, Luxembourg. josh.berryman@uni.lu., Reynolds NP; Department of Biochemistry & Chemistry, La Trobe Institute for Molecular Science, La Trobe University, Bundoora, VIC, 3086, Australia. nicholas.reynolds@latrobe.edu.au.

Publikováno v: Nature communications [Nat Commun] 2022 Jun 13; Vol. 13 (1), pp. 3387. Date of Electronic Publication: 2022 Jun 13.

Amyloid Evolution: Antiparallel Replaced by Parallel.

Autor: Zanjani AAH; Department of Physics and Materials Science, University of Luxembourg, Luxembourg City, Luxembourg., Reynolds NP; ARC Training Centre for Biodevices, Swinburne University of Technology, Melbourne, Victoria, Australia; La Trobe Institute for Molecular Science, Department of Chemistry & Physics, La Trobe University, Bundoora, VIC 3086, Australia., Zhang A; Department of Polymer Materials, Shanghai University, Shanghai, China., Schilling T; Institute of Physics, University of Freiburg, Freiburg im Breisgau, Germany., Mezzenga R; Departments of Materials; Health Sciences and Technology, ETH Zurich, Zurich, Switzerland., Berryman JT; Department of Physics and Materials Science, University of Luxembourg, Luxembourg City, Luxembourg. Electronic address: josh.berryman@uni.lu.

Publikováno v: Biophysical journal [Biophys J] 2020 May 19; Vol. 118 (10), pp. 2526-2536. Date of Electronic Publication: 2020 Apr 07.

Kinetic Control of Parallel versus Antiparallel Amyloid Aggregation via Shape of the Growing Aggregate.

Autor: Zanjani AAH; University of Luxembourg, Department of Physics and Materials Science, 162a Avenue de la Fäıencerie, Luxembourg City, L-1511, Luxembourg., Reynolds NP; Swinburne University of Technology, ARC Training Centre for Biodevices, John Street, Melbourne, VIC, 3122, Australia., Zhang A; Shanghai University Department of Polymer Materials, Nanchen Street 333, Shanghai, 200444, China., Schilling T; Institute of Physics, University of Freiburg, Hermann-Herder-Str. 3, 79104, Freiburg im Breisgau, Germany., Mezzenga R; Department of Health Sciences and Technology, ETH Zurich, CH-8092, Zurich, Switzerland.; Department of Materials, ETH Zurich, Wolfgang-Pauli-Strasse 10, 8093, Zurich, Switzerland., Berryman JT; University of Luxembourg, Department of Physics and Materials Science, 162a Avenue de la Fäıencerie, Luxembourg City, L-1511, Luxembourg. Josh.Berryman@uni.lu.

Publikováno v: Scientific reports [Sci Rep] 2019 Nov 05; Vol. 9 (1), pp. 15987. Date of Electronic Publication: 2019 Nov 05.

Author Correction: Competition between crystal and fibril formation in molecular mutations of amyloidogenic peptides.

Autor: Reynolds NP; Swinburne University of Technology, ARC Training Centre for Biodevices, Faculty of Science, Engineering and Technology, John Street, Melbourne, VIC, 3122, Australia., Adamcik J; ETH Zurich, Department of Health Science & Technology, Schmelzbergstrasse 9, LFO, E23, 8092, Zürich, Switzerland., Berryman JT; University of Luxembourg, Department of Physics and Materials Science, 162a Avenue de la Faïencerie, Luxembourg City, L-1511, Luxembourg., Handschin S; ETH Zurich, Department of Health Science & Technology, Schmelzbergstrasse 9, LFO, E23, 8092, Zürich, Switzerland., Zanjani AAH; University of Luxembourg, Department of Physics and Materials Science, 162a Avenue de la Faïencerie, Luxembourg City, L-1511, Luxembourg., Li W; Shanghai University, Department of Polymer Materials, Nanchen Street 333, Shanghai, 200444, China., Liu K; Shanghai University, Department of Polymer Materials, Nanchen Street 333, Shanghai, 200444, China., Zhang A; Shanghai University, Department of Polymer Materials, Nanchen Street 333, Shanghai, 200444, China., Mezzenga R; ETH Zurich, Department of Health Science & Technology, Schmelzbergstrasse 9, LFO, E23, 8092, Zürich, Switzerland. raffaele.mezzenga@hest.ethz.ch.; ETH Zurich, Department of Materials, Wolfgang-Pauli-Strasse 10, 8093, Zurich, Switzerland. raffaele.mezzenga@hest.ethz.ch.

Publikováno v: Nature communications [Nat Commun] 2017 Dec 20; Vol. 8 (1), pp. 2284. Date of Electronic Publication: 2017 Dec 20.