Jenke Scheen
Open Geospatial Consortium(US)Mucolipidosis IV Foundation(US)Open Molecular Software Foundation
Publications by Year
Research Areas
Computational Drug Discovery Methods, Protein Structure and Dynamics, Machine Learning in Materials Science, Genetics, Bioinformatics, and Biomedical Research, Mosquito-borne diseases and control
Most-Cited Works
- → Hybrid Alchemical Free Energy/Machine-Learning Methodology for the Computation of Hydration Free Energies(2020)53 cited
- → Best Practices for Alchemical Free Energy Calculations [Article v1.0](2019)26 cited
- → EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment(2024)24 cited
- → A Suite of Tutorials for the BioSimSpace Framework for Interoperable Biomolecular Simulation [Article v1.0](2023)14 cited
- → Data-driven generation of perturbation networks for relative binding free energy calculations(2022)10 cited
- → Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding(2025)9 cited
- → EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment(2023)9 cited
- → Combined crystallographic fragment screening and deep mutational scanning enable discovery of Zika virus NS2B-NS3 protease inhibitors(2025)6 cited
- → A Hybrid Alchemical Free Energy and Machine Learning Methodology for the Calculation of Absolute Hydration Free Energies of Small Molecules(2020)2 cited