Absolute solvation free energy calculations with OpenFF and OpenMM
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Dec 1, 2024 - Python
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openff
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Open-source SBDD toolkit for standardized docking-pose import, restrained OpenMM minimization, pose QC, protein-ligand interaction analysis, ligand strain analysis, and integrated design prioritization. Supports single receptors, but also multichain receptors, molecular glues, and PROTAC ternary complexes.
openmm computational-chemistry rdkit protein-ligand-interactions molecular-docking openff structure-based-drug-design
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Sep 5, 2026 - Python
TOFF: (Topologies from Open Force Fields) is a Python package to get OpenFF, GAFF and Espaloma topologies for MD simulations.
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Mar 30, 2026 - Jupyter Notebook
Polymer-Oriented Library Yielding Structure Assignment, Calculation of CHARges, Interchange, and Data Elucidation
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Sep 18, 2023 - Python
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