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Jenke Scheen
Jenke Scheen
Training set
Machine learning
Computation
Artificial intelligence
free energies
4
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67
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Best Practices for Alchemical Free Energy Calculations.
2020
arXiv: Biomolecules
Antonia S. J. S. Mey
Bryce Allen
Hannah E. Bruce Macdonald
John D. Chodera
Maximilian Kuhn
Julien Michel
David L. Mobley
Levi N. Naden
Samarjeet Prasad
Andrea Rizzi
Jenke Scheen
Michael R. Shirts
Gary Tresadern
Huafeng Xu
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Citations (22)
A hybrid Alchemical Free Energy/Machine Learning Methodology for the Computation of Hydration Free Energies.
2020
Journal of Chemical Information and Modeling
Jenke Scheen
Wilson Wu
Antonia S. J. S. Mey
Paolo Tosco
Mark D. Mackey
Julien Michel
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Citations (17)
A Hybrid Alchemical Free Energy and Machine Learning Methodology for the Calculation of Absolute Hydration Free Energies of Small Molecules
2020
ChemRxiv
Jenke Scheen
Wilson Wu
Antonia S. J. S. Mey
Paolo Tosco
Mark Mackey
Julien Michel
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Citations (2)
Best Practices for Alchemical Free Energy Calculations [Article v1.0]
2019
Antonia S. J. S. Mey
Bryce K. Allen
Hannah E. Bruce Macdonald
John Chodera
David F. Hahn
Maximilian Kuhn
Julien Michel
David L. Mobley
Levi N. Naden
Samarjeet Prasad
Andrea Rizzi
Jenke Scheen
Michael R. Shirts
Gary Tresadern
Huafeng Xu
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Citations (26)
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