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Jenke Scheen
Jenke Scheen
PhD Student, University of Edinburgh
Bestätigte E-Mail-Adresse bei sms.ed.ac.uk
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Zitiert von
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Best practices for alchemical free energy calculations [article v1. 0]
ASJS Mey, BK Allen, HEB Macdonald, JD Chodera, DF Hahn, M Kuhn, ...
Living journal of computational molecular science 2 (1), 2020
1762020
Hybrid alchemical free energy/machine-learning methodology for the computation of hydration free energies
J Scheen, W Wu, ASJS Mey, P Tosco, M Mackey, J Michel
Journal of Chemical Information and Modeling 60 (11), 5331-5339, 2020
372020
Open Science Discovery of Potent Non-Covalent SARS-CoV-2 Main Protease Inhibitors
COVID Moonshot Consortium, H Achdout, A Aimon, DS Alonzi, R Arbon, ...
BioRxiv, 2020.10. 29.339317, 2020
362020
Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
ML Boby, D Fearon, M Ferla, M Filep, L Koekemoer, MC Robinson, ...
Science 382 (6671), eabo7201, 2023
232023
EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment
Y Wang, I Pulido, K Takaba, B Kaminow, J Scheen, L Wang, JD Chodera
arXiv preprint arXiv:2302.06758, 2023
32023
Data-driven generation of perturbation networks for relative binding free energy calculations
J Scheen, M Mackey, J Michel
Digital Discovery 1 (6), 870-885, 2022
32022
A Suite of Tutorials for the BioSimSpace Framework for Interoperable Biomolecular Simulation [Article v1. 0]
LO Hedges, S Bariami, M Burman, F Clark, BP Cossins, A Hardie, ...
Living Journal of Computational Molecular Science 5 (1), 2375-2375, 2023
12023
A hybrid alchemical free energy and machine learning methodology for the calculation of absolute hydration free energies of small molecules
J Scheen, W Wu, ASJS Mey, P Tosco, M Mackey, J Michel
12020
Applications of artificial intelligence to alchemical free energy calculations in contemporary drug design
J Scheen
The University of Edinburgh, 2023
2023
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