Research
Publications
Jonathan Barnoud

Publications

Jonathan Barnoud

2022
The emerging potential of interactive virtual reality in drug discovery
Author/s: Rebecca K. Walters, Ella M. Gale, Jonathan Barnoud, David R. Glowacki & Adrian J. Mulholland
Article · Expert Opinion on Drug Discovery, 2022
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2021
Martini 3: a general purpose force field for coarse-grained molecular dynamics
Author/s: P. CT Souza, R. Alessandri, J. Barnoud, S. Thallmair, I. Faustino, F. Grünewald, Ilias Patmanidis, H. Abdizadeh, Bart MH Bruininks, T. A Wassenaar, P. C Kroon, J. Melcr, V. Nieto, V. Corradi, H. M Khan, J. Domański, M. Javanainen, H. Martinez-Seara, N. Reuter, R. B Best, I. Vattulainen, L. Monticelli, X. Periole, D. P. Tieleman, Alex H de Vries, S. J Marrink
Article · Nature Methods, 2021
2020
Interactive molecular dynamics in virtual reality is an effective tool for flexible substrate and inhibitor docking to the SARS-CoV-2 main protease
Author/s: Helen M Deeks, Rebecca K Walters, Jonathan Barnoud, David R Glowacki, Adrian J Mulholland
Article · Journal of Chemical Information and Modeling, 2020
Ranked Q1
Resolving Donor–Acceptor Interfaces and Charge Carrier Energy Levels of Organic Semiconductors with Polar Side Chains
Author/s: Riccardo Alessandri, Selim Sami, Jonathan Barnoud, Alex H de Vries, Siewert J Marrink, Remco WA Havenith
Article · Advanced Functional Materials, 2020
Piezo1 forms specific, functionally important interactions with phosphoinositides and cholesterol
Author/s: Amanda Buyan, Charles D Cox, Jonathan Barnoud, Jinyuan Li, Hannah SM Chan, Boris Martinac, Siewert J Marrink, Ben Corry
Article · Biophysical Journal, 2020
Titratable Martini model for constant pH simulations
Author/s: Fabian Grünewald, Paulo CT Souza, Haleh Abdizadeh, Jonathan Barnoud, Alex H de Vries, Siewert J Marrink
Article · Journal of Chemical Physics, 2020
Dual resolution membrane simulations using virtual sites
Author/s: Yang Liu, Alex H De Vries, Jonathan Barnoud, Weria Pezeshkian, Josef Melcr, Siewert J Marrink
Article · The Journal of Physical Chemistry B, 2020
Capturing Choline–Aromatics Cation− π Interactions in the MARTINI Force Field
Author/s: Hanif M Khan, Paulo CT Souza, Sebastian Thallmair, Jonathan Barnoud, Alex H De Vries, Siewert J Marrink, Nathalie Reuter
Article · Journal of Chemical Theory and Computation, 2020
Ranked Q1