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  1. qmrebind qmrebind Public

    Quantum Mechanical - Molecular Mechanical Re-parameterization of the Receptor-Ligand Binding site implemented in Simulation Enabled Estimation of Kinetic Rates (SEEKR)

    Python 2 3

  2. PySTARC PySTARC Public

    GPU-accelerated Python toolkit for computing bimolecular association rate constants via rigid-body Brownian dynamics

    Python 1