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Combined free energy calculation and machine learning methods for understanding ligand unbinding kinetics
Magd Badaoui, View ORCID ProfilePedro J Buigues, Dénes Berta, Gaurav M. Mandana, Hankang Gu, Tamás Földes, Callum J Dickson, Viktor Hornak, Mitsunori Kato, Carla Molteni, Simon Parsons, Edina Rosta
doi: https://doi.org/10.1101/2021.09.08.459492
Magd Badaoui
1Department of Chemistry, King’s College London, London SE1 1DB, United Kingdom
2Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom
Pedro J Buigues
2Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom
Dénes Berta
2Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom
Gaurav M. Mandana
1Department of Chemistry, King’s College London, London SE1 1DB, United Kingdom
Hankang Gu
2Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom
Tamás Földes
2Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom
Callum J Dickson
3Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research, 181 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA
Viktor Hornak
3Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research, 181 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA
Mitsunori Kato
3Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research, 181 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA
Carla Molteni
4Department of Physics, King’s College London, London WC2R 2LS, United Kingdom
Simon Parsons
5School of Computer Science, University of Lincoln, Lincoln LN6 7TS, United Kingdom
Edina Rosta
1Department of Chemistry, King’s College London, London SE1 1DB, United Kingdom
2Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom
Posted February 01, 2022.
Combined free energy calculation and machine learning methods for understanding ligand unbinding kinetics
Magd Badaoui, Pedro J Buigues, Dénes Berta, Gaurav M. Mandana, Hankang Gu, Tamás Földes, Callum J Dickson, Viktor Hornak, Mitsunori Kato, Carla Molteni, Simon Parsons, Edina Rosta
bioRxiv 2021.09.08.459492; doi: https://doi.org/10.1101/2021.09.08.459492
Combined free energy calculation and machine learning methods for understanding ligand unbinding kinetics
Magd Badaoui, Pedro J Buigues, Dénes Berta, Gaurav M. Mandana, Hankang Gu, Tamás Földes, Callum J Dickson, Viktor Hornak, Mitsunori Kato, Carla Molteni, Simon Parsons, Edina Rosta
bioRxiv 2021.09.08.459492; doi: https://doi.org/10.1101/2021.09.08.459492
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