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Nov 14, 2023
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binding-free-energy
Here are 4 public repositories matching this topic...
Binding free energy calculation
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Dec 15, 2020 - R
Universal Peptide Drug Discovery — AI-driven cyclic peptide design pipeline with ncAA integration
dft molecular-dynamics openmm computational-chemistry drug-discovery protein-design qmmm binding-free-energy alphafold2 peptide-design rfdiffusion proteinmpnn cyclic-peptide non-canonical-amino-acids
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May 29, 2026 - Python
Orchestrate complex molecular simulations and drug discovery pipelines across HPCs, consumer GPU networks, and lab workstations.
distributed-computing molecular-dynamics slurm orchestration openmm computational-chemistry drug-discovery gromacs fep binding-free-energy
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May 17, 2026 - Python
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