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2020 – today
- 2024
[j6]David F. Hahn
, Vytautas Gapsys, Bert L. de Groot, David L. Mobley, Gary Tresadern:
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions. J. Chem. Inf. Model. 64(13): 5063-5076 (2024)- 2023
- [j5]Mary Pitman, David F. Hahn, Gary Tresadern, David L. Mobley:
To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough. J. Chem. Inf. Model. 63(6): 1776-1793 (2023) - 2022
- [j4]Vytautas Gapsys, David F. Hahn, Gary Tresadern, David L. Mobley, Markus Rampp, Bert L. de Groot:
Pre-Exascale Computing of Protein-Ligand Binding Free Energies with Open Source Software for Drug Design. J. Chem. Inf. Model. 62(5): 1172-1177 (2022) - [j3]Lorenzo D'amore, David F. Hahn, David L. Dotson, Joshua T. Horton, Jamshed Anwar, Ian Craig, Thomas Fox, Alberto Gobbi, Sirish Kaushik Lakkaraju, Xavier Lucas, Katharina Meier, David L. Mobley, Arjun Narayanan, Christina E. M. Schindler, William C. Swope, Pieter J. in 't Veld, Jeffrey Wagner, Bai Xue, Gary Tresadern:
Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field. J. Chem. Inf. Model. 62(23): 6094-6104 (2022) - 2021
- [j2]Benjamin Ries, Stephanie M. Linker, David F. Hahn, Gerhard König, Sereina Riniker:
Ensembler: A Simple Package for Fast Prototyping and Teaching Molecular Simulations. J. Chem. Inf. Model. 61(2): 560-564 (2021) - [j1]Yunhui Ge, David F. Hahn, David L. Mobley:
A Benchmark of Electrostatic Method Performance in Relative Binding Free Energy Calculations. J. Chem. Inf. Model. 61(3): 1048-1052 (2021)
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