Jenke Scheen

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Julien MichelProfessor of Biomolecular Simulation, University of EdinburghVerified email at ed.ac.uk
Antonia S J S MeyChancellor's Fellow at the University of EdinburghVerified email at ed.ac.uk
Huafeng XuAtommap CorporationVerified email at atommapper.com
Samarjeet PrasadPostdoctoral fellow, National Institutes of HealthVerified email at nih.gov
Andrea RizziUniversita and INFN PisaVerified email at unipi.it
Gary TresadernComputational chemistry, Janssen R&D, Pharmaceutical companies of Johnson and JohnsonVerified email at its.jnj.com
Bryce K. AllenDifferentiated TherapeuticsVerified email at dxtherapeutics.com
Hannah E Bruce MacdonaldCharm TherapeuticsVerified email at charmtx.com
Michael R. ShirtsProfessor of Chemical and Biological Engineering, University of Colorado BoulderVerified email at colorado.edu
David MobleyProfessor, University of California, IrvineVerified email at uci.edu

Jenke Scheen

PhD Student, University of Edinburgh

Verified email at sms.ed.ac.uk

Computational Chemistry Computer-aided Drug Design Artificial Intelligence


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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	178	2020
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	37	2020
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	36	2020
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	25	2023
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	3	2023
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	3	2022
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	1	2023
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	1	2020
High-throughput crystallographic fragment screening of Zika virus NS3 Helicase AS Godoy, NCMR Mesquita, GD Noske, VO Gawriljuk, RM Lithgo, ... bioRxiv, 2024.04. 27.591279, 2024		2024
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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