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MD trajectory analysis using protein-ligand Interaction Fingerprints
Jupyter Notebook 52 19
Random Acceleration Molecular Dynamics in GROMACS
C++ 29 7
Associated code and software for "RASPD+: Fast protein-ligand binding free energy prediction using simplified physicochemical features"
Jupyter Notebook 8 3
Computation of the drug-target relative residence times from RAMD simulations
Jupyter Notebook 8 2
Fortran 1
Python 1 1
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