Efficient and Accurate Hydration Site Profiling for Enclosed Binding Sites. - Matthew R. Masters; Amr H. Mahmoud; Ying Yang; Markus A. Lill (J. Chem. Inf. Model., 2018)

Modeling of Halogen-Protein Interactions in Co-Solvent Molecular Dynamics Simulations. - Ying Yang; Amr H. Mahmoud; Markus A. Lill (J. Chem. Inf. Model., 2019)

On-the-fly Prediction of Protein Hydration Densities and Free Energies using Deep Learning. - Ahmadreza Ghanbarpour; Amr H. Mahmoud; Markus A. Lill (CoRR, 2020)

Accurate Sampling of Macromolecular Conformations Using Adaptive Deep Learning and Coarse-Grained Representation. - Amr H. Mahmoud; Matthew Masters; Soo Jung Lee; Markus A. Lill (J. Chem. Inf. Model., 2022)

Accurate Free Energy Estimations of Molecular Systems Via Flow-based Targeted Free Energy Perturbation. - Soo Jung Lee; Amr H. Mahmoud; Markus A. Lill (CoRR, 2023)

Deep Learning Model for Efficient Protein-Ligand Docking with Implicit Side-Chain Flexibility. - Matthew R. Masters; Amr H. Mahmoud; Yao Wei; Markus A. Lill (J. Chem. Inf. Model., 2023)

Prediction of molecular field points using SE(3)-transformer model. - Florian B. Hinz; Amr H. Mahmoud; Markus A. Lill (Mach. Learn. Sci. Technol., 2023)

Efficient virtual high-content screening using a distance-aware transformer model. - Manuel S. Sellner; Amr H. Mahmoud; Markus A. Lill (J. Cheminformatics, 2023)

Accelerated Hydration Site Localization and Thermodynamic Profiling. - Florian B. Hinz; Matthew R. Masters; Julia N. Kieu; Amr H. Mahmoud; Markus A. Lill (CoRR, 2024)

Accelerated Hydration Site Localization and Thermodynamic Profiling. - Florian B. Hinz; Matthew R. Masters; Julia T. Nguyen; Amr H. Mahmoud; Markus A. Lill (J. Chem. Inf. Model., 2025)

An analysis of the modality and flexibility of the inverse stereographic normal distribution. - Florian B. Hinz; Amr H. Mahmoud; Markus A. Lill (Stat. Comput., 2025)