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6 results in Authors: Jonathan Barnoud

Theoretical and Computational Chemistry

Interactive Molecular Dynamics in Virtual Reality (iMD-VR) Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease

Helen Deeks, Rebecca Walters, Jonathan Barnoud, David Glowacki, Adrian Mulholland

710

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Biological and Medicinal Chemistry

Virtual reality sampled pathways guide free energy calculation of protein-ligand binding

Helen Deeks, Kirill Zinovjev, Jonathan Barnoud, Adrian Mulholland, Marc van der Kamp, David Glowacki

284

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Materials Science

Resolving Donor-Acceptor Interfaces and Charge Carrier Energy Levels of Organic Semiconductors with Polar Side Chains

Riccardo Alessandri, Selim Sami, Jonathan Barnoud, Alex H. de Vries, Siewert-Jan Marrink, Remco W.A. Havenith

539

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Theoretical and Computational Chemistry

Martini 3 Coarse-Grained Force Field for cholesterol

Luís Borges-Araújo, Ana Borges-Araújo, Tugba Ozturk, Daniel P. Ramirez-Echemendia, Balázs Fábián, Timothy S. Carpenter, Sebastian Thallmair, Jonathan Barnoud, Helgi I. Ingólfsson, Gerhard Hummer, D. Peter Tieleman, Siewert J. Marrink, Paulo C. T. Souza, Manuel N. Melo

813

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Theoretical and Computational Chemistry

Sharing Data from Molecular Simulations

Mark J. Abraham, Rossen Apostolov, Jonathan Barnoud, Paul Bauer, Christian Blau, Alexandre M.J.J. Bonvin, matthieu chavent, John Chodera, Karmen Condic-Jurkic, Lucie Delemotte, Helmut Grubmüller, Rebecca J. Howard, E joseph jordan, Erik Lindahl, Samuli Ollila, Jana Selent, Daniel Smith, Phillip J. Stansfeld, Johanna Tiemann, Mikael Trellet, Christopher Woods, Artem Zhmurov

1,176

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Physical Chemistry

Martini 3 Coarse-Grained Force Field: Small Molecules

Riccardo Alessandri, Jonathan Barnoud, Anders S. Gertsen, Ilias Patmanidis, Alex H. de Vries, Paulo C. T. Souza, Siewert J. Marrink

3,150

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