David F. Hahn

Janssen (Belgium) — Belgium

Biochemistry, Genetics and Molecular Biology · Life Sciences

17h-index1.0kcitations58works9.62yr avg
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Research Topics

Protein Structure and Dynamics(34), Computational Drug Discovery Methods(25), Machine Learning in Materials Science(13), Various Chemistry Research Topics(9), Mass Spectrometry Techniques and Applications(6)

Publications58 total

Benchmarking docking protocols on predicting alternative binding modes
2026Open Access
Quantification of the Impact of Structure Quality on Predicted Binding Free Energy Accuracy
Journal of Chemical Information and Modeling·2025· 6 citedOpen Access
Quantification of the Impact of Structure Quality on Predicted Binding Free Energy Accuracy
2025· 1 citedOpen Access
Quantification of the Impact of Structure Quality on Predicted Binding Free Energy Accuracy
2025· 1 citedOpen Access
IMERGE-FEP: Improving Relative Free Energy Calculation Convergence with Chemical Intermediates
The Journal of Physical Chemistry B·2025Open Access
Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules
Scientific Data·2024· 29 citedOpen Access
Current State of Open Source Force Fields in Protein–Ligand Binding Affinity Predictions
Journal of Chemical Information and Modeling·2024· 39 citedOpen Access
Aquamarine: Quantum-Mechanical Exploration of Conformers and Solvent Effects in Large Drug-like Molecules
2024· 1 citedOpen Access
View-Independent Adjoint Light Tracing for Lighting Design Optimization
arXiv (Cornell University)·2023Open Access
Current state of open source force fields in protein-ligand binding affinity predictions
2023· 7 citedOpen Access
Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach
Journal of Chemical Theory and Computation·2023· 32 citedOpen Access
Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field
Journal of Chemical Theory and Computation·2023· 167 citedOpen Access
Broadening the scope of binding free energy calculations using a Separated Topologies approach
2023· 3 citedOpen Access
WITHDRAWN
2023Open Access
To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough
Journal of Chemical Information and Modeling·2023· 14 citedOpen Access
Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field
2023· 21 citedOpen Access
Transformable Luminaire Design: From digital sketch to fabrication through computation and simulation
eCAADe proceedings·2023· 2 citedOpen Access
To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough
2022Open Access
Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field
2022Open Access
Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field
2022Open Access
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Frequent Co-authors

David L. Mobley(29), Gary Tresadern(29), Vytautas Gapsys(15), Christopher I. Bayly(13), Jeffrey Wagner(9), Joshua T. Horton(8), David Dotson(8), John D. Chodera(7), Michael R. Shirts(7), Victoria T. Lim(7), Xavier Lucas(6), Bert L. de Groot(6), Laura Pérez‐Benito(6), Katharina Meier(6), Lorenzo D’Amore(6), Philippe H. Hünenberger(5), Jamshed Anwar(5), Thomas Fox(5), Alberto Gobbi(5), Sirish Kaushik Lakkaraju(5)