| Best practices for alchemical free energy calculations [article v1. 0] ASJS Mey, BK Allen, HEB Macdonald, JD Chodera, DF Hahn, M Kuhn, ... Living journal of computational molecular science 2 (1), 2020 | 175 | 2020 |
| Development and benchmarking of open force field v1. 0.0—the parsley small-molecule force field Y Qiu, DGA Smith, S Boothroyd, H Jang, DF Hahn, J Wagner, CC Bannan, ... Journal of chemical theory and computation 17 (10), 6262-6280, 2021 | 117 | 2021 |
| Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks [article v1. 0] DF Hahn, CI Bayly, ML Boby, HEB Macdonald, JD Chodera, V Gapsys, ... Living journal of computational molecular science 4 (1), 2022 | 42 | 2022 |
| Benchmark assessment of molecular geometries and energies from small molecule force fields VT Lim, DF Hahn, G Tresadern, CI Bayly, DL Mobley F1000Research 9, 2020 | 42 | 2020 |
| Development and benchmarking of open force field 2.0. 0: the Sage small molecule force field S Boothroyd, PK Behara, OC Madin, DF Hahn, H Jang, V Gapsys, ... Journal of chemical theory and computation 19 (11), 3251-3275, 2023 | 38 | 2023 |
| Pre-exascale computing of protein–ligand binding free energies with open source software for drug design V Gapsys, DF Hahn, G Tresadern, DL Mobley, M Rampp, BL de Groot Journal of chemical information and modeling 62 (5), 1172-1177, 2022 | 33 | 2022 |
| Chemical space exploration with active learning and alchemical free energies Y Khalak, G Tresadern, DF Hahn, BL de Groot, V Gapsys Journal of Chemical Theory and Computation 18 (10), 6259-6270, 2022 | 28 | 2022 |
| Systematic optimization of a fragment-based force field against experimental pure-liquid properties considering large compound families: Application to saturated haloalkanes MP Oliveira, M Andrey, SR Rieder, L Kern, DF Hahn, S Riniker, ... Journal of chemical theory and computation 16 (12), 7525-7555, 2020 | 28 | 2020 |
| Overcoming orthogonal barriers in alchemical free energy calculations: On the relative merits of λ-variations, λ-extrapolations, and biasing DF Hahn, G Konig, PH Hünenberger Journal of chemical theory and computation 16 (3), 1630-1645, 2020 | 25 | 2020 |
| Prioritizing Small Sets of Molecules for Synthesis through in‐silico Tools: A Comparison of Common Ranking Methods M Breznik, Y Ge, JP Bluck, H Briem, DF Hahn, CD Christ, J Mortier, ... ChemMedChem 18 (1), e202200425, 2023 | 23 | 2023 |
| Alchemical Free-Energy Calculations by Multiple-Replica λ-Dynamics: The Conveyor Belt Thermodynamic Integration Scheme DF Hahn, PH Hunenberger Journal of Chemical Theory and Computation 15 (4), 2392-2419, 2019 | 18 | 2019 |
| A benchmark of electrostatic method performance in relative binding free energy calculations Y Ge, DF Hahn, DL Mobley Journal of chemical information and modeling 61 (3), 1048-1052, 2021 | 12 | 2021 |
| Expanded ensemble methods can be used to accurately predict protein-ligand relative binding free energies S Zhang, DF Hahn, MR Shirts, VA Voelz Journal of chemical theory and computation 17 (10), 6536-6547, 2021 | 11 | 2021 |
| Collaborative assessment of molecular geometries and energies from the Open Force Field L D’Amore, DF Hahn, DL Dotson, JT Horton, J Anwar, I Craig, T Fox, ... Journal of chemical information and modeling 62 (23), 6094-6104, 2022 | 8 | 2022 |
| Broadening the scope of binding free energy calculations using a Separated Topologies approach HM Baumann, E Dybeck, CL McClendon, FC Pickard IV, V Gapsys, ... Journal of Chemical Theory and Computation 19 (15), 5058-5076, 2023 | 7 | 2023 |
| To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough M Pitman, DF Hahn, G Tresadern, DL Mobley Journal of Chemical Information and Modeling 63 (6), 1776-1793, 2023 | 7 | 2023 |
| openforcefield/protein-ligand-benchmark: 0.2. 0 Addition of new targets DF Hahn, J Wagner Zenodo, 2021 | 7 | 2021 |
| Ensembler: a simple package for fast prototyping and teaching molecular simulations B Ries, SM Linker, DF Hahn, G Konig, S Riniker Journal of Chemical Information and Modeling 61 (2), 560-564, 2021 | 5 | 2021 |
| Current state of open source force fields in protein-ligand binding affinity predictions DF Hahn, V Gapsys, BL de Groot, DL Mobley, GJ Tresadern | 3 | 2023 |
| The conveyor belt umbrella sampling (CBUS) scheme: Principle and application to the calculation of the absolute binding free energies of alkali cations to crown ethers DF Hahn, RA Zarotiadis, PH Hünenberger Journal of Chemical Theory and Computation 16 (4), 2474-2493, 2020 | 3 | 2020 |
