David F. Hahn

Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field

Simon Boothroyd, Pavan Kumar Behara, Owen Madin et al. · Journal of Chemical Theory and Computation · 2023 · 165 citations · Full text

Development and Benchmarking of Open Force Field v1.0.0—the Parsley Small-Molecule Force Field

Yudong Qiu, Daniel G. A. Smith, Simon Boothroyd et al. · Journal of Chemical Theory and Computation · 2021 · 163 citations · Full text

Engineering, Computational Chemistry, Chemistry +20

Chemical Space Exploration with Active Learning and Alchemical Free Energies

Yuriy Khalak, Gary Tresadern, David F. Hahn et al. · Journal of Chemical Theory and Computation · 2022 · 86 citations · Full text

Drug Target, Engineering, Machine Learning +21

Best Practices for Constructing, Preparing, and Evaluating Protein-Ligand Binding Affinity Benchmarks [Article v1.0]

David F. Hahn, Christopher I. Bayly, Melissa L. Boby et al. · Living Journal of Computational Molecular Science · 2022 · 72 citations · Full text

Benchmark assessment of molecular geometries and energies from small molecule force fields

Victoria T. Lim, David F. Hahn, Gary Tresadern et al. · F1000Research · 2020 · 50 citations · Full text