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Journal of Chemical Theory and Computation|March 2, 2019
Alchemical Free-Energy Calculations by Multiple-Replica λ-Dynamics: The Conveyor Belt Thermodynamic Integration SchemeDavid F Hahn, Philippe H HünenbergerJournal of Chemical Information and Modeling|March 9, 2021
A Benchmark of Electrostatic Method Performance in Relative Binding Free Energy CalculationsYunhui Ge, David F Hahn, David L MobleyJournal of Chemical Theory and Computation|January 30, 2020
Overcoming Orthogonal Barriers in Alchemical Free Energy Calculations: On the Relative Merits of λ-Variations, λ-Extrapolations, and BiasingDavid F Hahn, Gerhard König, Philippe H HünenbergerJournal of Chemical Theory and Computation|March 11, 2020
The Conveyor Belt Umbrella Sampling (CBUS) Scheme: Principle and Application to the Calculation of the Absolute Binding Free Energies of Alkali Cations to Crown EthersDavid F Hahn, Rhiannon A Zarotiadis, Philippe H HünenbergerJournal of Chemical Information and Modeling|March 6, 2023
To Design Scalable Free Energy Perturbation Networks, Optimal Is Not EnoughMary Pitman, David F Hahn, Gary Tresadern, et al.Journal of Chemical Theory and Computation|September 13, 2021
Expanded Ensemble Methods Can be Used to Accurately Predict Protein-Ligand Relative Binding Free EnergiesSi Zhang, David F Hahn, Michael R Shirts, et al.Journal of Chemical Information and Modeling|January 29, 2021
Ensembler: A Simple Package for Fast Prototyping and Teaching Molecular SimulationsBenjamin Ries, Stephanie M Linker, David F Hahn, et al.Journal of Chemical Theory and Computation|September 23, 2022
Chemical Space Exploration with Active Learning and Alchemical Free EnergiesYuriy Khalak, Gary Tresadern, David F Hahn, et al.F1000Research|February 19, 2021
Benchmark assessment of molecular geometries and energies from small molecule force fieldsVictoria T Lim, David F Hahn, Gary Tresadern, et al.Journal of Chemical Information and Modeling|June 19, 2024
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity PredictionsDavid F Hahn, Vytautas Gapsys, Bert L de Groot, et al.Pageof 3