Published November 21, 2024
| Version v1
Other
Open
OpenFE v0.13.0 partial charge benchmarks
-
1.
Open Molecular Software Foundation
- 2. Open Free Energy
- 3. Open Force Field
Description
Simulation of different partial charge assignment methods for four systems (MCL1, TYK2, HIF2A, and Thrombin) from the protein-ligand benchmarks (available under https://github.com/OpenFreeEnergy/openfe-benchmarks) with OpenFE v0.13.
Files
antechamber.zip
Files
(2.5 MB)
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