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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Jenke Scheen

3 results in Authors: Jenke Scheen

Theoretical and Computational Chemistry

Leveraging Alchemical Free Energy Calculations with Accurate Protein Structure Prediction

Jenke Scheen, Francesco Rianjongdee, Hannah Bruce Macdonald, Richard Gowers, Seb Degorce, Adam Green, Conor Scully, Tom Duffy, Jen Howes, Charlotte Cordery, Alwin Bucher, Laksh Aithani, Jan Domański

Version 2 posted 17 March 2025

825

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Theoretical and Computational Chemistry

A Hybrid Alchemical Free Energy and Machine Learning Methodology for the Calculation of Absolute Hydration Free Energies of Small Molecules

Jenke Scheen, Wilson Wu, Antonia S. J. S. Mey, Paolo Tosco, Mark Mackey, Julien Michel

Version 1 posted 29 May 2020

929

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1

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Theoretical and Computational Chemistry

Data-driven Generation of Perturbation Networks for Relative Binding Free Energy Calculations

Jenke Scheen, Mark Mackey, Julien Michel

Version 2 posted 05 August 2022

746

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